<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233343</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.72547"
                        y3="-1.03812"
                        z3="2.09951"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.79402"
                        y3="-1.92938"
                        z3="0.04735"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.4965"
                        y3="-0.77516"
                        z3="-0.70211"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30406"
                        y3="-0.14593"
                        z3="-0.3625"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.55024"
                        y3="-1.77045"
                        z3="-0.09931"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.7669"
                        y3="0.07199"
                        z3="-1.70464"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.59005"
                        y3="-1.0207"
                        z3="0.61674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36839"
                        y3="0.83408"
                        z3="-0.99157"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.67524"
                        y3="-1.43356"
                        z3="-1.31068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.62728"
                        y3="0.25789"
                        z3="-0.08275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.14473"
                        y3="-0.37932"
                        z3="0.93005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.42536"
                        y3="-0.47716"
                        z3="0.82896"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22121"
                        y3="1.33493"
                        z3="-0.79175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.31681"
                        y3="0.34184"
                        z3="0.28136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.67273"
                        y3="1.62338"
                        z3="1.05292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.76046"
                        y3="-0.12451"
                        z3="0.98317"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.56296"
                        y3="1.65085"
                        z3="-0.6031"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.35994"
                        y3="0.92666"
                        z3="0.29225"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.8475"
                        y3="2.35732"
                        z3="0.41129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.12781"
                        y3="-2.47348"
                        z3="-0.85008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.10682"
                        y3="-2.38065"
                        z3="0.64849"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.48151"
                        y3="0.80729"
                        z3="-2.13316"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.34987"
                        y3="-0.51996"
                        z3="-2.54861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.18078"
                        y3="-0.42313"
                        z3="1.46276"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.30109"
                        y3="-1.76329"
                        z3="1.04656"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.91676"
                        y3="1.45505"
                        z3="-1.73644"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.05832"
                        y3="1.52533"
                        z3="-0.22945"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.46397"
                        y3="-2.36153"
                        z3="-1.88389"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.20596"
                        y3="-0.73098"
                        z3="-1.98636"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.23315"
                        y3="0.25211"
                        z3="0.9524"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.36549"
                        y3="-0.66013"
                        z3="1.97825"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.00969"
                        y3="-1.31296"
                        z3="1.38926"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.63032"
                        y3="1.91144"
                        z3="-1.50082"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.08173"
                        y3="0.59608"
                        z3="-0.77109"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.20383"
                        y3="-0.32265"
                        z3="0.23464"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.91764"
                        y3="1.37433"
                        z3="2.10412"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.79199"
                        y3="2.29348"
                        z3="1.09752"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.00408"
                        y3="2.47876"
                        z3="-1.16032"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.40639"
                        y3="1.17526"
                        z3="0.44098"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.09748"
                        y3="3.26746"
                        z3="0.96829"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.74804"
                        y3="1.73266"
                        z3="0.38438"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.62521"
                        y3="2.65455"
                        z3="-0.61982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <formula concise="C15H23ClN2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6918999999998</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/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/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-16049.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=000233343.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000233343</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">34.9688527 31.9720718 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">16 9 11 5 6 9 7 8 10 7 20 21 8 22 23 24 25 26 27 28 29 12 13 14 30 31 16 32 17 33 15 34 35 19 36 37 18 18 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7356 1.828 1.8179 1.4998 1.5017 1.481 1.4946 1.4939 1.4115 1.5411 1.1119 1.1141 1.5421 1.1113 1.112 1.1137 1.1143 1.1141 1.1139 1.111 1.1099 1.4172 1.4197 1.5214 1.1091 1.1074 1.3895 1.0887 1.3913 1.0883 1.5376 1.108 1.1093 1.5266 1.1077 1.1076 1.3934 1.4005 1.0911 1.0858 1.0959 1.0963 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 5 5 6 7 7 8 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 2 2 2 3 3 28 4 4 12 2 2 2 14 14 30 10 10 16 10 10 17 11 11 11 15 15 34 14 14 14 19 19 36 1 1 12 13 13 18 16 16 17 15 15 15 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">11 6 9 9 8 10 10 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 12 13 13 14 30 31 30 31 31 16 32 32 17 33 33 15 34 35 34 35 35 19 36 37 36 37 37 12 18 18 18 38 38 17 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">104.3305 109.6432 111.8576 111.2951 111.139 119.0408 118.8789 109.3127 112.8241 108.5444 109.8896 108.9182 107.2585 109.1336 108.5585 112.8664 108.9488 109.7499 107.5001 109.4983 111.0519 109.7501 110.0033 109.0946 107.4 109.3675 109.8101 111.0349 109.1877 109.94 107.4647 107.6031 105.8502 109.3482 115.5935 110.446 107.793 120.4676 120.6818 118.6314 110.2288 109.6722 106.3705 111.8342 111.7282 106.8055 118.7418 120.9478 120.3039 120.5319 120.0093 119.4522 111.0663 110.507 110.4899 109.5427 109.5908 105.4924 111.5877 109.8749 109.9005 109.6831 109.7548 105.88 118.1672 118.4781 123.3541 121.2041 119.5345 119.2612 117.5329 121.2935 121.1735 111.1722 111.6237 111.7013 107.3549 107.4109 107.3421</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">11 11 11 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 12 12 2 2 2 30 30 30 31 31 31 10 10 32 32 10 10 33 33 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 1 1 12 12 13 13 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">3 28 29 14 30 31 7 20 21 7 20 21 8 22 23 8 22 23 2 28 29 2 28 29 5 24 25 5 24 25 6 26 27 6 26 27 12 13 12 13 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 16 32 16 32 17 33 17 33 15 34 35 15 34 35 15 34 35 1 18 1 18 18 38 18 38 19 36 37 19 36 37 19 36 37 40 41 42 40 41 42 40 41 42 17 39 17 39 16 39 16 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">57.228 -178.6333 -62.761 86.2533 -37.2977 -152.4508 60.7031 -61.8857 179.3836 -175.3336 62.0776 -56.6532 -60.9124 -179.5353 61.3971 174.7962 56.1733 -62.8944 76.5984 -41.4155 -164.111 -160.3702 81.616 -41.0795 58.4297 -63.2471 178.1556 -157.7712 80.552 -38.0453 -58.6677 -178.4639 62.8312 157.4678 37.6716 -81.0334 21.2822 -164.1707 162.2978 -23.1552 -58.8093 63.496 -178.9367 65.5161 -172.1785 -54.6113 -177.257 -54.9516 62.6156 59.2585 179.4366 -62.8995 177.6373 -62.1846 55.4793 -64.9062 55.2719 172.9358 173.9964 -5.0734 -0.6609 -179.7307 -173.9979 5.066 0.6477 179.7116 177.3274 -60.8836 55.4892 -60.3871 61.4018 177.7746 59.28 -178.931 -62.5582 -179.7926 0.4825 -0.7167 179.5585 -0.4321 179.689 -179.5011 0.6199 179.9633 -58.1524 57.9703 57.6134 179.4977 -64.3796 -57.6756 64.2086 -179.6686 179.8103 59.9668 -60.2227 57.8153 -62.0282 177.7823 -58.1128 -177.9563 61.8542 -179.9777 0.0853 -0.2537 179.8094 0.2216 -179.8413 -179.8991 0.0379</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 69101 LenC2= 11638 LenP2D= 35618.</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= 252 RedAO= T EigKep= 6.31D-04 NBF= 252</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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 19 out of a maximum of 241</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="120">0.00264 0.00281 0.00414 0.00424 0.00461 0.00500 0.00527 0.00654 0.00741 0.00809 0.01078 0.01468 0.01839 0.01937 0.02015 0.02085 0.02124 0.02127 0.02157 0.02173 0.02230 0.02580 0.03521 0.03569 0.04135 0.04417 0.04667 0.04818 0.04886 0.05049 0.05229 0.05330 0.05497 0.05564 0.05579 0.06027 0.06234 0.06419 0.07022 0.07841 0.08306 0.08350 0.08711 0.08902 0.08980 0.09017 0.09081 0.09927 0.11327 0.11830 0.12192 0.12354 0.12716 0.13978 0.14340 0.14980 0.15861 0.15964 0.16000 0.16002 0.16015 0.16055 0.16314 0.16969 0.17791 0.18169 0.21059 0.21683 0.21911 0.22108 0.22650 0.22690 0.23106 0.23272 0.24604 0.24958 0.25203 0.27129 0.27853 0.28488 0.28815 0.29326 0.29863 0.30134 0.30579 0.31471 0.31866 0.32148 0.32210 0.32221 0.32344 0.32396 0.32423 0.32479 0.32592 0.32642 0.32686 0.32707 0.32817 0.32825 0.32850 0.32871 0.32971 0.33460 0.34110 0.34138 0.34478 0.34703 0.34817 0.35280 0.35471 0.36901 0.38549 0.40637 0.42798 0.45980 0.46079 0.46699 0.47522 0.48550</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43567327D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00051961 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">3.46347 3.60385 3.58169 2.79305 2.79913 2.75784 2.79317 2.80040 2.67109 2.90791 2.11371 2.08801 2.90647 2.08995 2.11299 2.10552 2.08478 2.07938 2.10510 2.10363 2.08440 2.70186 2.70399 2.90628 2.08961 2.08691 2.65413 2.06273 2.65825 2.06693 2.92681 2.09576 2.09295 2.91850 2.09560 2.09601 2.65522 2.67698 2.07056 2.06444 2.08896 2.09032 2.09089 1.72079 1.94005 1.99682 2.01174 1.97023 2.09630 2.09575 1.93725 1.93689 1.88843 1.90073 1.90863 1.89118 1.91206 1.90225 1.95152 1.90503 1.90283 1.88958 1.93337 1.94097 1.90551 1.90682 1.88440 1.89143 1.94075 1.92218 1.91808 1.90568 1.89270 1.88328 1.96846 1.79529 1.89063 1.99888 1.90716 1.89802 2.11510 2.11370 2.05402 1.98427 1.84179 1.83222 1.95634 1.94557 1.89588 2.08633 2.11880 2.07763 2.11040 2.09934 2.07282 1.95975 1.91531 1.91091 1.90517 1.91353 1.85630 1.96302 1.90643 1.90979 1.91215 1.91348 1.85587 2.05584 2.07236 2.15485 2.12304 2.08118 2.07882 2.03759 2.11956 2.12604 1.94530 1.93628 1.93774 1.88209 1.88163 1.87809 1.05616 -3.06454 -1.05707 1.42718 -0.72374 -2.72520 1.01617 -1.10005 3.11044 -2.95092 1.21604 -0.85665 -1.02351 -3.10684 1.08799 2.95112 0.86779 -1.22056 1.28053 -0.76496 -2.89885 -2.72106 1.51664 -0.61726 0.92144 -1.20265 2.99433 -2.72833 1.43077 -0.65544 -0.94688 -3.06175 1.14894 2.70271 0.58784 -1.48465 -0.09684 3.01494 2.50020 -0.67120 -0.94722 1.19680 -3.03283 1.19012 -2.94904 -0.89549 -3.02942 -0.88540 1.16815 0.97907 3.10358 -1.13174 3.06068 -1.09799 0.94988 -1.16165 0.96286 3.01073 3.09560 -0.07772 -0.01717 3.09269 -3.10598 -0.00273 0.00682 3.11007 -3.14024 -1.01806 1.01322 -1.05327 1.06891 3.10019 1.07618 -3.08483 -1.05355 3.13962 0.01549 0.02900 -3.09513 0.00624 3.12928 -3.09758 0.02546 -3.13719 -1.01017 1.01491 1.01803 -3.13814 -1.11306 -1.00895 1.11806 -3.14004 3.14157 1.04395 -1.04359 1.01780 -1.07982 3.11583 -1.01262 -3.11024 1.08541 -3.12638 0.01803 -0.00241 -3.14119 -0.00853 3.13024 -3.13159 0.00718</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">0.000028 0.000005 0.002179 0.000520</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.229537e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">16 9 11 5 6 9 7 8 10 7 20 21 8 22 23 24 25 26 27 28 29 12 13 14 30 31 16 32 17 33 15 34 35 19 36 37 18 18 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8328 1.9071 1.8953 1.478 1.4812 1.4594 1.4781 1.4819 1.4135 1.5388 1.1185 1.1049 1.538 1.106 1.1181 1.1142 1.1032 1.1004 1.114 1.1132 1.103 1.4298 1.4309 1.5379 1.1058 1.1043 1.4045 1.0915 1.4067 1.0938 1.5488 1.109 1.1075 1.5444 1.1089 1.1092 1.4051 1.4166 1.0957 1.0925 1.1054 1.1062 1.1064</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">9 5 5 6 7 7 8 3 3 3 7 7 20 3 3 3 8 8 22 4 4 4 5 5 24 4 4 4 6 6 26 2 2 2 3 3 28 4 4 12 2 2 2 14 14 30 10 10 16 10 10 17 11 11 11 15 15 34 14 14 14 19 19 36 1 1 12 13 13 18 16 16 17 15 15 15 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">11 6 9 9 8 10 10 7 20 21 20 21 21 8 22 23 22 23 23 5 24 25 24 25 25 6 26 27 26 27 27 3 28 29 28 29 29 12 13 13 14 30 31 30 31 31 16 32 32 17 33 33 15 34 35 34 35 35 19 36 37 36 37 37 12 18 18 18 38 38 17 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">98.5942 111.1566 114.4092 115.2643 112.8861 120.1092 120.0774 110.9964 110.9758 108.1993 108.9036 109.3565 108.3567 109.553 108.9907 111.8137 109.1501 109.024 108.2649 110.7741 111.2091 109.1774 109.2526 107.9684 108.3708 111.1968 110.1331 109.8979 109.1876 108.4436 107.9038 112.7843 102.8624 108.3249 114.5272 109.2721 108.7485 121.1862 121.1063 117.6865 113.69 105.5268 104.9786 112.0901 111.4729 108.6257 119.5378 121.3985 119.0392 120.9171 120.2834 118.7639 112.2852 109.7395 109.487 109.1582 109.637 106.358 112.473 109.2306 109.423 109.5579 109.6342 106.3335 117.7912 118.7376 123.4639 121.6413 119.2428 119.1075 116.7452 121.4416 121.813 111.4576 110.9407 111.0241 107.8361 107.8097 107.6065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">11 11 11 9 9 9 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 13 13 4 4 12 12 2 2 2 30 30 30 31 31 31 10 10 32 32 10 10 33 33 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 1 1 12 12 13 13 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">9 9 9 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">3 28 29 14 30 31 7 20 21 7 20 21 8 22 23 8 22 23 2 28 29 2 28 29 5 24 25 5 24 25 6 26 27 6 26 27 12 13 12 13 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 16 32 16 32 17 33 17 33 15 34 35 15 34 35 15 34 35 1 18 1 18 18 38 18 38 19 36 37 19 36 37 19 36 37 40 41 42 40 41 42 40 41 42 17 39 17 39 16 39 16</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.725469"
                                 y3="-1.038123"
                                 z3="2.099505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.794018"
                                 y3="-1.929378"
                                 z3="0.04735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.496496"
                                 y3="-0.775158"
                                 z3="-0.702114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.304061"
                                 y3="-0.14593"
                                 z3="-0.362502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.550241"
                                 y3="-1.770448"
                                 z3="-0.099308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.766899"
                                 y3="0.071993"
                                 z3="-1.704636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.590054"
                                 y3="-1.020699"
                                 z3="0.616743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.368385"
                                 y3="0.834081"
                                 z3="-0.991569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.675244"
                                 y3="-1.433562"
                                 z3="-1.310682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.627276"
                                 y3="0.257887"
                                 z3="-0.082746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.144731"
                                 y3="-0.379319"
                                 z3="0.930045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.425358"
                                 y3="-0.477162"
                                 z3="0.828959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.221214"
                                 y3="1.334932"
                                 z3="-0.791751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.316813"
                                 y3="0.341843"
                                 z3="0.281363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.672732"
                                 y3="1.623383"
                                 z3="1.052916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.760458"
                                 y3="-0.124506"
                                 z3="0.983169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.562955"
                                 y3="1.650852"
                                 z3="-0.603104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.359941"
                                 y3="0.926655"
                                 z3="0.29225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.8475"
                                 y3="2.357315"
                                 z3="0.411286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.127809"
                                 y3="-2.473483"
                                 z3="-0.850077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.106817"
                                 y3="-2.380651"
                                 z3="0.648486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.481511"
                                 y3="0.807291"
                                 z3="-2.133157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.349871"
                                 y3="-0.519955"
                                 z3="-2.548612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.180782"
                                 y3="-0.423125"
                                 z3="1.462761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.301086"
                                 y3="-1.763294"
                                 z3="1.046563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.91676"
                                 y3="1.455049"
                                 z3="-1.73644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.058317"
                                 y3="1.525331"
                                 z3="-0.229451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.463969"
                                 y3="-2.361532"
                                 z3="-1.883892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.205958"
                                 y3="-0.730975"
                                 z3="-1.986356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.233147"
                                 y3="0.252105"
                                 z3="0.952399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.365489"
                                 y3="-0.660126"
                                 z3="1.978251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.009692"
                                 y3="-1.312964"
                                 z3="1.389261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.630316"
                                 y3="1.911442"
                                 z3="-1.500818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.081727"
                                 y3="0.596082"
                                 z3="-0.771094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.20383"
                                 y3="-0.32265"
                                 z3="0.23464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.917641"
                                 y3="1.374329"
                                 z3="2.104123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.791989"
                                 y3="2.293479"
                                 z3="1.09752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.004081"
                                 y3="2.478763"
                                 z3="-1.16032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.406385"
                                 y3="1.175261"
                                 z3="0.44098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.097478"
                                 y3="3.267457"
                                 z3="0.968291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.748039"
                                 y3="1.732662"
                                 z3="0.384383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.625207"
                                 y3="2.654551"
                                 z3="-0.619817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H23ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 9.778871 0.000000 7.750806 2.678157 0.000000 5.138710 5.416556 2.890395 0.000000 6.689964 3.250978 1.499792 2.479267 0.000000 7.606227 4.029689 1.501675 2.477436 2.453285 0.000000 5.345220 4.513313 2.480598 1.494640 1.541144 2.902430 0.000000 6.462061 5.103103 2.480164 1.493866 2.902340 1.542113 2.464957 0.000000 9.075116 1.828043 1.480979 4.288579 2.469121 2.462453 3.814131 3.808899 0.000000 4.005079 6.784841 4.296079 1.411464 3.769752 3.766365 2.504863 2.502109 5.699609 0.000000 9.961050 1.817920 3.135886 5.604862 3.989382 4.307549 4.788289 5.053034 2.879527 6.876907 0.000000 2.686908 7.405352 5.163103 2.455442 4.282482 4.929066 2.894722 3.791934 6.535297 1.417194 7.571396 0.000000 4.501338 7.782884 5.168878 2.460220 4.934241 4.281754 3.802086 2.903345 6.534682 1.419675 7.756313 2.439684 0.000000 11.275723 2.744469 4.099968 6.669967 5.227513 4.971793 6.071250 5.846720 3.558730 7.952872 1.521394 8.797510 8.662315 0.000000 11.751508 4.142806 5.125824 7.335497 6.251850 5.837645 6.812041 6.426353 4.890444 8.487900 2.522043 9.340112 9.087809 1.537634 0.000000 1.735554 8.792746 6.512526 3.709174 5.664310 6.149356 4.281320 4.910070 7.890820 2.415132 8.908992 1.389474 2.765786 10.112438 10.578820 0.000000 3.985740 9.114830 6.527808 3.729169 6.172834 5.666879 4.940562 4.290972 7.899734 2.440897 9.071711 2.805953 1.391281 10.005279 10.368821 2.388967 0.000000 2.694464 9.592282 7.134119 4.246092 6.508297 6.500475 5.162297 5.154842 8.526677 2.838191 9.615152 2.449769 2.432263 10.692764 11.080790 1.393445 1.400467 0.000000 13.132351 5.275598 6.299626 8.562297 7.546827 6.831803 8.171316 7.507146 5.894374 9.717152 3.881139 10.664911 10.191740 2.534169 1.526573 11.884072 11.477219 12.291565 0.000000 6.709781 3.813465 2.186208 2.775875 1.111918 2.760101 2.185742 3.347567 2.789806 3.954703 4.867239 4.407886 5.071822 6.010988 7.152053 5.724826 6.250952 6.556009 8.371493 0.000000 7.112522 2.790351 2.133911 3.439245 1.114146 3.415873 2.174821 3.898782 2.682402 4.630338 3.648771 4.918989 5.883170 5.027009 6.086332 6.295007 7.068650 7.272148 7.447149 1.792419 0.000000 8.559296 4.194241 2.133601 3.435587 3.412996 1.111289 3.898061 2.173949 2.668874 4.624734 4.228947 5.873782 4.918678 4.555885 5.327607 7.038601 6.291918 7.259636 6.137638 3.773895 4.247459 0.000000 7.667023 4.537361 2.188477 2.766670 2.757349 1.112030 3.339712 2.184877 2.788280 3.943214 5.149932 5.065784 4.390879 5.781174 6.774788 6.224574 5.712553 6.539505 7.697978 2.598193 3.775790 1.792985 0.000000 5.614910 4.480092 2.761136 2.161059 2.188546 3.342999 1.113708 2.763964 4.107293 2.972827 4.358413 3.306342 4.173466 5.674895 6.214483 4.614392 5.269973 5.478658 7.631068 3.106190 2.480497 4.148225 4.047478 0.000000 4.605402 5.194814 3.443944 2.145073 2.177265 3.900505 1.114342 3.430783 4.634277 2.668200 5.620132 2.492793 4.082315 6.986682 7.752661 3.828433 5.001758 4.927384 9.153275 2.478579 2.517457 4.945844 4.146907 1.795649 0.000000 6.637323 6.068582 3.444918 2.144957 3.903348 2.179120 3.431259 1.114069 4.629021 2.663412 6.007807 4.075264 2.493466 6.645915 7.157531 4.966415 3.823287 4.912906 8.106204 4.160544 4.949276 2.515687 2.482865 3.782075 4.272066 0.000000 6.741477 5.095792 2.753910 2.160299 3.334829 2.188710 2.760199 1.113878 4.095414 2.973272 4.655202 4.155262 3.332830 5.414181 5.759838 5.235743 4.638052 5.476140 6.869916 4.047285 4.138456 2.482974 3.105915 2.591762 3.780376 1.796310 0.000000 9.202487 2.384425 2.202087 4.628344 2.682625 2.972242 4.168701 4.362386 1.111006 6.002188 3.830453 6.752376 6.868619 4.487236 5.899199 8.088057 8.192515 8.761355 6.837449 2.557137 2.873180 3.326980 2.881435 4.685319 4.808440 5.100722 4.861280 0.000000 9.826443 2.432683 2.138572 4.829022 3.419691 2.583241 4.611916 4.026777 1.109874 6.215159 3.083886 7.208659 6.855917 3.278597 4.567839 8.523477 8.242724 9.017450 5.342944 3.715167 3.751029 2.315498 2.918543 4.843675 5.529713 4.673111 4.252679 1.794370 0.000000 9.123450 2.427459 2.609337 4.740638 3.520624 3.629691 4.043459 4.133853 2.876502 5.951144 1.109135 6.699459 6.772987 2.190892 2.800372 8.002531 8.071883 8.644766 4.217613 4.507868 3.397800 3.591255 4.600699 3.517288 4.962859 5.089072 3.619036 3.932846 3.098946 0.000000 10.098763 2.380327 3.927940 6.155268 4.483880 5.200914 5.151808 5.784639 3.777858 7.347736 1.107394 7.877287 8.319329 2.188239 2.789183 9.195650 9.577115 9.997223 4.209597 5.407923 3.917579 5.232047 6.052877 4.581537 5.847657 6.795223 5.310546 4.628899 4.131300 1.779533 0.000000 2.820537 6.962123 4.996881 2.709210 3.885647 5.074736 2.556727 4.153872 6.294659 2.186463 7.229685 1.088706 3.436991 8.561338 9.171682 2.154652 3.894400 3.426806 10.563693 4.025587 4.316752 6.088827 5.236637 2.966471 1.799882 4.670360 4.482056 6.463280 7.097028 6.450839 7.427409 0.000000 5.589475 7.643349 4.988620 2.699536 5.063249 3.868615 4.152612 2.556633 6.274884 2.178344 7.553671 3.430070 1.088256 8.294376 8.691671 3.853931 2.146833 3.411122 9.679046 5.220947 6.083398 4.304198 3.986362 4.498135 4.664728 1.788879 2.999034 6.660090 6.424968 6.569008 8.225459 4.346640 0.000000 11.300728 2.950592 3.839133 6.441725 5.156174 4.445662 6.058809 5.459759 3.194021 7.747059 2.173302 8.722529 8.335776 1.107957 2.175235 10.023238 9.703641 10.500877 2.760058 5.828359 5.164887 3.855046 5.176444 5.807141 7.043496 6.136087 5.137269 4.103469 2.599317 2.550685 3.106437 8.589683 7.857371 0.000000 12.095363 2.902386 4.820920 7.533673 5.845572 5.785910 6.840331 6.784956 4.009123 8.855856 2.174095 9.648749 9.624578 1.109294 2.176852 10.991595 10.978169 11.631203 2.761834 6.536109 5.512366 5.402178 6.484925 6.502434 7.684949 7.599222 6.434108 4.757287 3.753237 3.109739 2.556084 9.338247 9.276051 1.764847 0.000000 11.890414 4.433347 5.660546 7.781286 6.599524 6.537038 7.092147 7.027752 5.482544 8.890694 2.756257 9.609667 9.586778 2.179329 1.107720 10.840888 10.828132 11.430973 2.167163 7.553483 6.273977 6.160789 7.499088 6.390066 7.941859 7.839992 6.308728 6.464424 5.340182 3.129275 2.562036 9.350393 9.292559 3.093751 2.540986 0.000000 11.077927 4.464451 4.849277 6.726381 5.995025 5.384090 6.338873 5.755310 4.916389 7.783454 2.755148 8.676023 8.288521 2.179549 1.107577 9.854388 9.529956 10.275133 2.167975 6.947779 5.969055 4.858528 6.398602 5.678185 7.320216 6.428383 4.975797 5.998135 4.601425 2.572597 3.111490 8.599870 7.873241 2.541028 3.095479 1.767818 0.000000 4.849263 9.914470 7.283918 4.606048 7.073333 6.276387 5.906591 4.921700 8.619799 3.426756 9.810149 3.897062 2.150071 10.637938 10.937295 3.380962 1.091109 2.155374 11.955947 7.138437 8.014285 6.767801 6.291619 6.210131 6.047938 4.252775 5.234828 8.928818 8.853784 8.790535 10.367839 4.985493 2.464255 10.267400 11.636627 11.452527 10.054609 0.000000 2.848407 10.669674 8.219874 5.331495 7.573887 7.568148 6.219553 6.214985 9.609904 3.923969 10.676233 3.430386 3.419128 11.753869 12.102907 2.166204 2.171297 1.085804 13.306525 7.594462 8.314792 8.305449 7.580133 6.508226 5.921648 5.912311 6.508794 9.828383 10.095684 9.697131 11.034723 4.316019 4.309436 11.566386 12.700545 12.437335 11.273200 2.495944 0.000000 13.573711 6.226401 7.106616 9.165592 8.329860 7.578374 8.809655 8.093298 6.844666 10.233916 4.692457 11.170124 10.644614 3.493115 2.177164 12.333543 11.876380 12.693450 1.095948 9.210925 8.239625 6.870988 8.499606 8.175449 9.790325 8.650341 7.349788 7.828785 6.313583 4.901597 4.889754 11.104610 10.127450 3.771599 3.771700 2.503211 2.506115 12.312626 13.675147 0.000000 13.861974 5.399853 6.822861 9.275099 8.019603 7.473830 8.784007 8.281125 6.215422 10.490011 4.212130 11.398499 11.039293 2.802829 2.183066 12.659783 12.350806 13.133060 1.096305 8.791101 7.816324 6.816428 8.271012 8.287130 9.723521 8.924892 7.716968 7.058958 5.685104 4.785284 4.439312 11.225613 10.549701 3.120282 2.575133 2.536980 3.092137 12.866986 14.165508 1.766288 0.000000 13.174587 5.428918 6.170361 8.413216 7.533708 6.493551 8.191247 7.236203 5.726445 9.572925 4.214167 10.626403 9.935943 2.805822 2.183701 11.829036 11.233106 12.143363 1.095873 8.280455 7.577234 5.670994 7.292296 7.754399 9.226066 7.717961 6.674696 6.638891 5.002047 4.444061 4.779473 10.611732 9.327008 2.577307 3.125921 3.091839 2.537776 11.643169 13.158115 1.766573 1.766083 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6462804 0.0971525 0.0935910</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-9.94943 -9.94857 -9.93967 -9.93707 -9.93475 -9.92744 -9.91106 -9.90626 -9.90219 -9.89804 -9.89719 -9.89095 -9.89077 -9.87861 -9.17738 -7.66567 -7.00259 -6.98934 -6.98881 -5.68913 -5.68324 -5.67453 -0.88041 -0.84653 -0.81649 -0.75864 -0.74374 -0.71048 -0.70534 -0.68716 -0.66615 -0.65258 -0.62047 -0.59674 -0.58404 -0.55195 -0.53853 -0.52618 -0.51701 -0.50633 -0.48736 -0.44777 -0.44046 -0.43366 -0.42892 -0.42751 -0.40977 -0.40160 -0.39670 -0.39470 -0.39172 -0.38526 -0.37542 -0.37219 -0.35788 -0.35000 -0.34443 -0.33440 -0.32918 -0.32804 -0.32363 -0.31808 -0.31322 -0.30249 -0.29792 -0.29540 -0.28974 -0.28058 -0.26295 -0.25528 -0.25064 -0.21409 -0.18911 -0.18221 -0.17152</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.03586 -0.02352 0.02660 0.03205 0.04124 0.06438 0.06827 0.08324 0.08479 0.09288 0.09624 0.10458 0.10818 0.10981 0.12037 0.12401 0.12524 0.13342 0.13488 0.13735 0.14275 0.15009 0.15642 0.15866 0.16174 0.16968 0.17640 0.17699 0.18132 0.18274 0.18664 0.19226 0.19502 0.20252 0.20679 0.21324 0.21780 0.22040 0.22578 0.23802 0.23920 0.25062 0.25859 0.26917 0.27360 0.27380 0.28089 0.28845 0.29671 0.30493 0.30787 0.31138 0.31681 0.32803 0.33686 0.33806 0.34440 0.35115 0.35225 0.35588 0.36373 0.36959 0.37818 0.38083 0.38715 0.39386 0.40543 0.40761 0.41296 0.42185 0.42667 0.43114 0.43489 0.44280 0.44752 0.45963 0.46453 0.47535 0.48192 0.49546 0.50421 0.50845 0.52549 0.53526 0.55320 0.57952 0.59195 0.60742 0.62701 0.62983 0.64181 0.64759 0.67657 0.68296 0.69578 0.70838 0.73125 0.74671 0.76091 0.79424 0.81171 0.83553 0.84057 0.86394 0.87088 0.90558 0.91399 0.92462 0.92672 0.94001 0.94370 0.97141 0.97347 0.98525 0.99756 1.01372 1.01743 1.01968 1.03949 1.04579 1.06061 1.07714 1.08326 1.09283 1.09422 1.10730 1.13255 1.14023 1.15349 1.16317 1.17008 1.18093 1.18694 1.19198 1.22873 1.24271 1.26021 1.28578 1.32168 1.37757 1.42549 1.46101 1.50881 1.52232 1.56830 5.17177 5.19671 5.28130 5.88129 5.91549 5.91887 7.50003 8.86761 22.28663 22.48660 22.49937 22.53969 22.55720 22.56252 22.58233 22.59545 22.61487 22.65354 22.65491 22.66646 22.67732 22.71030 22.79589 31.51538 31.56134 191.75540 217.78291</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </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="252">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</array>
                     <array dataType="xsd:string"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-147.1937 -130.7682 -127.8211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2551 -5.5558 -2.3554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9327 4.4928 7.4399 -1.2551 -5.5558 -2.3554</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.6039 53.2936 -65.6357 33.6494 87.1238 -41.3173 -20.9533 14.8911 -29.2900 -10.2951</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13147.6082 -1486.3134 -1016.7077 245.2849 -594.4651 71.1420 64.0719 -356.9058 60.0228 -2473.8347 -2369.0542 -394.6959 4.2918 -128.4880 50.8922</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="5.470359"
                                 y3="-0.489509"
                                 z3="2.705729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.882936"
                                 y3="-2.162876"
                                 z3="0.008142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.510051"
                                 y3="-0.904912"
                                 z3="-0.834075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.231292"
                                 y3="-0.139908"
                                 z3="-0.377556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.529299"
                                 y3="-1.890446"
                                 z3="-0.332694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.860705"
                                 y3="0.097078"
                                 z3="-1.710677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.602742"
                                 y3="-1.195561"
                                 z3="0.444178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.248682"
                                 y3="0.821988"
                                 z3="-0.930086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.738282"
                                 y3="-1.490899"
                                 z3="-1.361221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.554502"
                                 y3="0.276406"
                                 z3="-0.106032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.178801"
                                 y3="-0.544596"
                                 z3="0.949405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.268873"
                                 y3="-0.220386"
                                 z3="1.028472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.238032"
                                 y3="1.182228"
                                 z3="-0.977649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.268572"
                                 y3="0.343023"
                                 z3="0.325075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.482149"
                                 y3="1.656188"
                                 z3="1.118023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.601142"
                                 y3="0.173529"
                                 z3="1.234689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.569397"
                                 y3="1.560737"
                                 z3="-0.726721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.287255"
                                 y3="1.059341"
                                 z3="0.386843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.580115"
                                 y3="2.548127"
                                 z3="0.498265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.08412"
                                 y3="-2.476446"
                                 z3="-1.175026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.057106"
                                 y3="-2.591833"
                                 z3="0.338379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.61744"
                                 y3="0.835272"
                                 z3="-2.035579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.41669"
                                 y3="-0.374037"
                                 z3="-2.622351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.194654"
                                 y3="-0.778206"
                                 z3="1.393232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.359798"
                                 y3="-1.957325"
                                 z3="0.696506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.752696"
                                 y3="1.536863"
                                 z3="-1.597708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.222627"
                                 y3="1.399957"
                                 z3="-0.102589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.583454"
                                 y3="-2.379846"
                                 z3="-2.013142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.291508"
                                 y3="-0.725437"
                                 z3="-1.931006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.196916"
                                 y3="-0.037048"
                                 z3="0.981467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.448689"
                                 y3="-0.855648"
                                 z3="1.974093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.792068"
                                 y3="-0.878453"
                                 z3="1.757227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.74198"
                                 y3="1.565272"
                                 z3="-1.874058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.996609"
                                 y3="0.589877"
                                 z3="-0.721369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.220604"
                                 y3="-0.220718"
                                 z3="0.275246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.75068"
                                 y3="1.41074"
                                 z3="2.165594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.527242"
                                 y3="2.218542"
                                 z3="1.16436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.070223"
                                 y3="2.24704"
                                 z3="-1.418605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.324601"
                                 y3="1.343268"
                                 z3="0.578562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.718591"
                                 y3="3.479847"
                                 z3="1.076797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.550964"
                                 y3="2.018708"
                                 z3="0.471134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.32335"
                                 y3="2.829765"
                                 z3="-0.540477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H23ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.537939 8.584880 8.646599 0.000000 11.273077 4.286557 5.113461 7.108657 6.262102 5.638272 6.753698 6.142725 4.855884 8.245596 2.563318 8.950415 8.980982 1.548801 0.000000 1.832789 8.884975 6.541369 3.748796 5.747878 6.205868 4.299595 4.904147 7.960918 2.448848 8.813881 1.404506 2.787469 9.912990 10.192382 0.000000 4.098409 9.265379 6.561299 3.762586 6.169491 5.709332 4.970164 4.388130 7.944637 2.468717 9.152748 2.818593 1.406686 9.968688 10.219871 2.402599 0.000000 2.794583 9.727204 7.179993 4.298062 6.561347 6.566806 5.199281 5.213238 8.600506 2.885109 9.617448 2.474521 2.465006 10.580284 10.810685 1.405082 1.416595 0.000000 12.621968 5.450555 6.277273 8.307267 7.550086 6.602933 8.100097 7.186948 5.876317 9.432238 3.941418 10.244431 10.021977 2.571503 1.544405 11.454325 11.259981 11.960911 0.000000 7.061191 3.991142 2.149243 2.797441 1.118528 2.740991 2.175837 3.324217 2.837349 3.960211 5.001166 4.603017 4.945862 6.089191 7.174640 5.897523 6.176977 6.617620 8.381181 0.000000 7.254785 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4.083812 1.798141 0.000000 6.699411 6.144584 3.415469 2.128235 3.871720 2.165365 3.414371 1.100362 4.627116 2.657133 5.927894 4.039294 2.585950 6.432574 6.801671 4.969074 3.914894 4.972796 7.693236 4.121356 4.906113 2.510280 2.463513 3.823177 4.223901 0.000000 6.623204 5.109198 2.739518 2.135573 3.312664 2.165775 2.777931 1.113971 4.033575 2.995801 4.532030 4.011905 3.576213 5.173158 5.405379 5.153755 4.835172 5.542054 6.488218 4.024401 4.101852 2.449657 3.087704 2.675070 3.796573 1.790357 0.000000 9.523919 2.412741 2.172055 4.716434 2.698698 3.032244 4.194377 4.409733 1.113194 6.090266 3.832749 6.940058 6.902921 4.482314 5.873347 8.287735 8.267185 8.918295 6.823884 2.637885 2.811464 3.357182 3.014842 4.678304 4.803119 5.161695 4.848776 0.000000 9.915911 2.485219 2.099775 4.817859 3.397300 2.575632 4.585597 3.991154 1.103017 6.205646 3.019397 7.214720 6.868986 3.184382 4.446080 8.551239 8.274704 9.063831 5.237606 3.731605 3.691354 2.291125 2.977586 4.817330 5.482336 4.645931 4.156734 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8.003810 7.514802 5.975294 6.470062 5.233823 3.165431 2.620757 8.853570 9.405739 3.094671 2.540846 0.000000 10.471933 4.576985 4.780496 6.410967 5.925242 5.119564 6.204151 5.398751 4.831034 7.452307 2.793304 8.169837 8.121677 2.184386 1.109160 9.354914 9.314383 9.913255 2.183255 6.874370 5.988638 4.540924 6.160948 5.597247 7.232841 5.997620 4.561244 5.917770 4.446947 2.625053 3.180013 7.969640 7.905715 2.535513 3.099676 1.775335 0.000000 4.965777 10.081767 7.319596 4.638825 7.046462 6.315342 5.939684 5.051404 8.657265 3.454721 9.947118 3.914235 2.164530 10.656283 10.869045 3.399920 1.095692 2.171952 11.810818 6.995563 8.002864 6.862840 6.198811 6.389813 5.993131 4.379209 5.519394 8.963276 8.889135 8.906345 10.571034 5.004458 2.468392 10.226115 11.680828 11.429690 9.939006 0.000000 2.934901 10.807971 8.272342 5.390341 7.633036 7.643443 6.261260 6.282081 9.691807 3.977501 10.678156 3.461923 3.460438 11.639003 11.823210 2.183828 2.198135 1.092455 12.961090 7.664007 8.368531 8.376622 7.657675 6.537629 5.962977 5.984961 6.582809 9.996597 10.151208 9.629480 11.083615 4.336368 4.347391 11.420473 12.645957 12.179312 10.902832 2.525657 0.000000 12.922063 6.404942 7.071522 8.855417 8.314688 7.316281 8.709854 7.722350 6.818732 9.881870 4.760557 10.650986 10.422771 3.536567 2.203683 11.793770 11.591132 12.266834 1.105430 9.195887 8.334445 6.534708 8.261360 8.125521 9.745144 8.169963 6.922026 7.809167 6.202918 4.977934 4.975350 10.483816 10.093341 3.814518 3.818986 2.530521 2.529934 12.112926 13.226415 0.000000 13.447655 5.581616 6.836940 9.083387 8.076596 7.294691 8.764427 8.014364 6.231915 10.270792 4.262716 11.063139 10.917926 2.835237 2.197699 12.315088 12.188017 12.874290 1.106150 8.869611 7.965231 6.549110 8.135892 8.286591 9.760190 8.571059 7.376756 7.084847 5.607456 4.841932 4.488309 10.817851 10.566467 3.160435 2.612136 2.545947 3.108600 12.763918 13.892410 1.787345 0.000000 12.674660 5.584180 6.099332 8.118997 7.476268 6.219118 8.071155 6.882918 5.674017 9.247952 4.266749 10.187039 9.712133 2.836480 2.198982 11.382061 10.968001 11.781361 1.106450 8.215017 7.609167 5.325310 7.034712 7.696821 9.136581 7.270471 6.281314 6.579940 4.874946 4.506608 4.839389 10.105502 9.249734 2.609609 3.159336 3.108762 2.550699 11.442210 12.784075 1.787288 1.785555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5552447 0.0984568 0.0965321</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= 233 233 236 236 237 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 14196 NPrTT= 69101 LenC2= 11670 LenP2D= 35650.</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= 252 RedAO= T EigKep= 6.96D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 237 237 237 238 238 MxSgAt= 42 MxSgA2= 42.</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">-1551.49017988508</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.58853789282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098358007735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84545800708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256920114259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.84019996650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005258040573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86006501231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019865045801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86314036908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003075356774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86319685367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056484589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86321066494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013811275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337447521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163810263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337849968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004024469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337708845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001411223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337912474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337915920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337916025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337916033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.86337916030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1551.86337916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.546423908766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.896942045882e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.175437181353e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.19040708e-01 8.19982200e-01 -7.75535203e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">17 16 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023846998 -0.022838302 0.027807525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011484318 -0.044193909 0.007690151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011756545 -0.005256850 -0.020375725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010323651 0.007036281 0.009448373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004540839 0.004438834 0.012536732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003263842 0.007703464 0.007777109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005093928 -0.006412054 -0.006254403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005442062 -0.004259969 -0.007943265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004858164 0.015964184 -0.001470220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008086258 -0.005131209 -0.006330846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001813299 0.014865956 0.006241637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314621 0.000271663 -0.001506045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006534120 0.001689535 -0.002894347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006263734 0.007221640 0.003013513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715770 0.001039580 0.000511755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010315028 0.010605543 -0.011596396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005372871 0.007578699 -0.003625403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006967677 0.005001394 -0.002426577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003200303 0.004978675 0.001701899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001118786 0.001126329 -0.004019446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000402168 0.004322158 -0.004161196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000864381 -0.002048430 0.002038607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002016528 -0.002598742 -0.000168338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371594 0.000390792 -0.001476169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007869611 0.003931885 -0.005221038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432299 -0.006512163 0.004196703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331382 -0.001614954 0.000165531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230353 -0.000999104 0.001127528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005254095 0.000497531 0.001709596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000659785 -0.002743661 -0.002166036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001010853 -0.000957354 -0.002299197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222638 -0.000397742 0.001939505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001655778 0.002472827 -0.001352434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001696611 0.000482075 -0.000335997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460092 -0.000167064 0.001372774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275833 -0.001309529 0.000591596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247345 0.000241480 -0.000561375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117206 0.002377910 -0.001625654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004770684 0.000459584 0.001285465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102170 0.005802283 0.002876337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004780330 -0.004422894 0.000143555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236593 0.001363625 -0.006365785</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044193909</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007648271</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88027336533</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029378847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020423141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029338514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000403331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029395725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000572108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029397084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029397634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029397665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029397668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88029397671</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">-1551.88029398</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545830565635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.869063530201e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161790364568e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      212170 IEndB=      212170 NGot=   402653184 MDV=   402521411</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402521411 LenY=   402457466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="252">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="252">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="252">-100.693590 -88.066816 -14.023409 -14.008465 -9.961194 -9.955130 -9.952547 -9.940625 -9.938112 -9.936730 -9.928995 -9.915646 -9.913200 -9.908918 -9.905814 -9.905699 -9.895589 -9.895213 -9.884814 -9.172634 -7.667706 -6.998267 -6.984731 -6.984430 -5.691005 -5.686345 -5.676849 -0.884401 -0.850081 -0.797174 -0.750156 -0.732600 -0.712262 -0.703638 -0.684687 -0.666407 -0.651882 -0.620284 -0.602089 -0.583580 -0.553831 -0.539527 -0.530071 -0.517450 -0.504178 -0.484979 -0.449898 -0.442838 -0.434499 -0.427741 -0.426255 -0.416895 -0.403231 -0.398478 -0.392930 -0.384983 -0.381983 -0.374562 -0.373123 -0.356278 -0.346881 -0.343172 -0.333630 -0.330773 -0.326520 -0.322875 -0.319129 -0.315909 -0.306511 -0.300844 -0.292336 -0.287362 -0.282512 -0.261050 -0.260369 -0.250228 -0.217476 -0.187801 -0.183349 -0.172287 -0.040867 -0.030706 -0.009201 0.009284 0.025459 0.060250 0.070440 0.081574 0.084844 0.088784 0.097104 0.101696 0.106871 0.109834 0.118119 0.125255 0.128291 0.132047 0.136335 0.138675 0.141365 0.146888 0.152462 0.157736 0.162463 0.166674 0.168205 0.175031 0.175503 0.180371 0.185144 0.188907 0.194420 0.196855 0.201860 0.207881 0.213899 0.217442 0.220095 0.230392 0.235493 0.247481 0.256986 0.268064 0.272020 0.274028 0.277588 0.284277 0.292318 0.297075 0.303297 0.309045 0.311706 0.322467 0.333419 0.336507 0.344923 0.347727 0.352255 0.357917 0.363288 0.368498 0.370742 0.378065 0.381389 0.396190 0.399919 0.407167 0.412126 0.415042 0.417617 0.425167 0.426834 0.429897 0.442633 0.458696 0.463770 0.469989 0.479516 0.493586 0.499925 0.503603 0.523943 0.534213 0.552347 0.577098 0.588199 0.604420 0.615845 0.619156 0.634652 0.637655 0.671200 0.675045 0.685449 0.708238 0.717182 0.732260 0.748666 0.787631 0.813667 0.824656 0.828251 0.861653 0.873112 0.894433 0.904993 0.919528 0.929386 0.931811 0.945056 0.963455 0.966299 0.982412 0.996254 1.001662 1.010440 1.022166 1.026093 1.043061 1.055350 1.068023 1.075593 1.088970 1.099848 1.104585 1.121350 1.134759 1.145655 1.157109 1.160220 1.168707 1.178503 1.183647 1.222732 1.234804 1.262826 1.289106 1.295405 1.322997 1.414845 1.456280 1.500546 1.513374 1.559298 5.169234 5.180603 5.257153 5.883968 5.917181 5.922042 7.462377 8.823468 22.282982 22.481920 22.496472 22.530799 22.550348 22.556254 22.575330 22.593441 22.615355 22.642771 22.643940 22.665056 22.666941 22.692949 22.774370 31.510660 31.559325 191.705441 217.725071</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="252">137.016896 121.096196 22.047253 22.048958 15.956274 15.957257 15.958439 15.957419 15.957842 15.957486 15.957258 15.957596 15.956047 15.953714 15.954920 15.954974 15.959241 15.958148 15.957786 21.398061 18.392907 20.479208 20.497409 20.497396 17.453252 17.460418 17.472940 1.709640 1.829145 1.978143 2.190169 1.503165 1.458244 1.578426 1.666645 1.891062 1.627052 1.715994 1.482558 1.576569 1.518369 1.634465 1.614260 1.326541 1.403018 1.267741 1.198077 1.303199 1.202387 1.150997 0.963856 1.308172 1.318639 1.197967 1.430099 1.279937 1.162911 1.150551 1.262343 1.258765 1.225497 1.135911 1.334977 1.413479 1.341773 1.191569 1.455479 1.244194 1.480592 1.340299 1.346597 1.661942 1.077052 2.364572 1.747930 1.390662 1.628335 1.847754 1.729782 1.582479 1.457926 1.556334 2.634436 1.965276 2.056629 1.306308 1.280323 1.085914 1.435818 1.560743 1.193235 1.234191 1.459628 1.226469 1.194228 1.173448 1.125044 1.200910 1.316643 1.289885 1.312341 1.277267 1.157042 1.200007 1.346350 1.463074 1.305016 1.134811 1.016909 1.349363 1.235895 1.255938 1.145209 1.706738 1.280073 1.507165 1.318163 1.369387 1.284312 1.368531 1.615471 1.395615 1.320910 1.512059 1.285255 1.501463 1.554163 1.373143 1.454076 1.510348 1.422569 1.602566 1.453390 1.597208 1.711209 1.615339 1.681594 1.642945 1.711135 2.028619 1.597242 1.717810 2.148144 1.635256 1.831183 2.269698 1.973578 1.796228 1.948780 2.240243 1.538894 1.940837 2.229515 2.037670 2.097334 2.227733 2.250343 2.301408 2.319338 1.919990 2.241405 1.949396 2.066736 2.286279 2.234653 2.261775 2.264971 2.571001 2.202828 3.122268 2.306141 2.121140 2.812637 2.598183 2.864860 2.731954 2.327621 2.418953 2.608005 2.959714 2.644790 2.649949 2.574434 2.746672 2.767725 2.785617 2.851379 2.851193 2.953382 2.920704 2.957525 2.960684 2.886862 2.986426 2.868987 2.996375 2.824948 2.689484 2.959967 2.886586 3.015945 2.830673 2.666774 2.799914 2.662527 2.612235 2.672933 2.724055 2.661383 2.806318 2.780602 2.797003 2.919123 2.626623 2.755835 2.729836 3.031860 2.744484 2.800989 2.715057 2.799629 2.978189 3.625875 3.245758 4.209353 13.897319 13.842433 13.872405 16.519874 16.524055 16.574240 29.737165 34.859611 57.408890 57.405571 57.408382 57.405540 57.403331 57.407512 57.406533 57.403069 57.383766 57.392651 57.386191 57.387269 57.376489 57.397895 57.382628 80.073467 80.070089 495.231440 561.927186</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.545830565635D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8421.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T19:28:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.037357 0.203161 -0.072706 -0.178973 -0.345902 -0.373121 -0.382126 -0.372437 -0.667618 0.544353 -0.704046 -0.332617 -0.397023 -0.295407 -0.343040 -0.151026 -0.220256 -0.285769 -0.701634 0.202741 0.235711 0.209911 0.202768 0.223177 0.202535 0.200229 0.219518 0.251177 0.257282 0.269120 0.255416 0.238845 0.213730 0.198977 0.212247 0.195448 0.194207 0.227568 0.255957 0.219996 0.215427 0.211557</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="75">-9.95513 -9.95255 -9.94063 -9.93811 -9.93673 -9.92900 -9.91565 -9.91320 -9.90892 -9.90581 -9.90570 -9.89559 -9.89521 -9.88481 -9.17263 -7.66771 -6.99827 -6.98473 -6.98443 -5.69101 -5.68634 -5.67685 -0.88440 -0.85008 -0.79717 -0.75016 -0.73260 -0.71226 -0.70364 -0.68469 -0.66641 -0.65188 -0.62028 -0.60209 -0.58358 -0.55383 -0.53953 -0.53007 -0.51745 -0.50418 -0.48498 -0.44990 -0.44284 -0.43450 -0.42774 -0.42625 -0.41690 -0.40323 -0.39848 -0.39293 -0.38498 -0.38198 -0.37456 -0.37312 -0.35628 -0.34688 -0.34317 -0.33363 -0.33077 -0.32652 -0.32287 -0.31913 -0.31591 -0.30651 -0.30084 -0.29234 -0.28736 -0.28251 -0.26105 -0.26037 -0.25023 -0.21748 -0.18780 -0.18335 -0.17229</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.04087 -0.03071 -0.00920 0.00928 0.02546 0.06025 0.07044 0.08157 0.08484 0.08878 0.09710 0.10170 0.10687 0.10983 0.11812 0.12525 0.12829 0.13205 0.13634 0.13867 0.14136 0.14689 0.15246 0.15774 0.16246 0.16667 0.16821 0.17503 0.17550 0.18037 0.18514 0.18891 0.19442 0.19685 0.20186 0.20788 0.21390 0.21744 0.22010 0.23039 0.23549 0.24748 0.25699 0.26806 0.27202 0.27403 0.27759 0.28428 0.29232 0.29707 0.30330 0.30905 0.31171 0.32247 0.33342 0.33651 0.34492 0.34773 0.35226 0.35792 0.36329 0.36850 0.37074 0.37806 0.38139 0.39619 0.39992 0.40717 0.41213 0.41504 0.41762 0.42517 0.42683 0.42990 0.44263 0.45870 0.46377 0.46999 0.47952 0.49359 0.49992 0.50360 0.52394 0.53421 0.55235 0.57710 0.58820 0.60442 0.61584 0.61916 0.63465 0.63765 0.67120 0.67505 0.68545 0.70824 0.71718 0.73226 0.74867 0.78763 0.81367 0.82466 0.82825 0.86165 0.87311 0.89443 0.90499 0.91953 0.92939 0.93181 0.94506 0.96346 0.96630 0.98241 0.99625 1.00166 1.01044 1.02217 1.02609 1.04306 1.05535 1.06802 1.07559 1.08897 1.09985 1.10458 1.12135 1.13476 1.14565 1.15711 1.16022 1.16871 1.17850 1.18365 1.22273 1.23480 1.26283 1.28911 1.29541 1.32300 1.41484 1.45628 1.50055 1.51337 1.55930 5.16923 5.18060 5.25715 5.88397 5.91718 5.92204 7.46238 8.82347 22.28298 22.48192 22.49647 22.53080 22.55035 22.55625 22.57533 22.59344 22.61536 22.64277 22.64394 22.66506 22.66694 22.69295 22.77437 31.51066 31.55933 191.70544 217.72507</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="252">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="252">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="252">0.74383 1.22403 0.97454 1.01044 1.08564 0.93185 1.79834 1.79999 1.78928 0.22779 0.22796 0.22861 0.86568 0.88344 0.74904 0.88621 0.93289 0.72366 0.74105 1.22733 0.97802 1.00805 1.07191 0.86008 1.80379 1.79505 1.79608 0.21061 0.21214 0.21166 0.76120 0.64716 0.66463 0.77122 0.56006 0.52682 1.15934 0.83098 0.82739 0.71026 0.92434 0.99496 1.11002 0.05333 0.13254 0.30627 1.15916 0.83109 0.81157 0.74254 0.93469 1.00663 1.13364 0.07553 0.17300 0.31562 1.17431 0.81416 0.72948 0.64133 0.85725 0.86344 0.91888 0.05221 0.12707 0.18091 1.17433 0.81419 0.73298 0.62287 0.89659 0.86363 0.87112 0.13566 0.11195 0.14245 1.17429 0.81419 0.73113 0.64541 0.90700 0.85569 0.88121 0.10780 0.12251 0.15657 1.17430 0.81416 0.73210 0.63860 0.85861 0.86215 0.91859 0.07883 0.12739 0.16728 1.17438 0.81422 0.72075 0.79321 0.81368 0.93783 0.85585 0.12746 0.22593 0.18250 1.17442 0.81409 0.76857 0.30196 0.83321 0.84456 0.88529 -0.06652 0.05504 -0.10697 1.17436 0.81418 0.71609 0.79704 0.93029 0.81445 0.88435 0.19773 0.14424 0.20260 1.17428 0.81408 0.74340 0.53302 0.89427 0.87123 0.88221 -0.03264 0.25262 0.18289 1.17432 0.81415 0.74661 0.52829 0.90185 0.85102 0.88091 0.12266 0.19612 0.17909 1.17433 0.81426 0.72753 0.58697 0.89064 0.86820 0.89063 0.11880 0.05925 0.15870 1.17431 0.81430 0.72523 0.60559 0.89101 0.86429 0.89283 0.12874 0.08472 0.15798 1.17453 0.81389 0.74866 0.68144 0.89715 0.84810 0.77752 -0.01338 0.13729 0.03333 1.17442 0.81414 0.75644 0.52067 0.90275 0.82590 0.87247 0.01563 0.20557 0.11675 1.17434 0.81415 0.74868 0.52870 0.92752 0.83517 0.86705 0.17535 0.15010 0.07322 1.17426 0.81437 0.72514 0.68466 0.89040 0.90161 0.90711 0.18010 0.19961 0.21108 0.51007 0.29349 0.51013 0.25235 0.51460 0.27547 0.51009 0.29152 0.51049 0.27355 0.51484 0.26248 0.51707 0.27478 0.51044 0.27216 0.50912 0.24820 0.51304 0.23740 0.50461 0.23108 0.51027 0.24380 0.51391 0.22436 0.51725 0.26120 0.51382 0.29229 0.51175 0.27847 0.51358 0.29082 0.51367 0.29274 0.51561 0.25875 0.51170 0.23255 0.51115 0.27105 0.51057 0.27661 0.51084 0.28126</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="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.083236 0.153143 -0.049432 -0.183473 -0.359044 -0.365772 -0.395799 -0.372004 -0.645805 0.496354 -0.675342 -0.315355 -0.395018 -0.289304 -0.338996 -0.098524 -0.204738 -0.294273 -0.688355 0.196434 0.237520 0.209930 0.198395 0.215959 0.222680 0.208144 0.217396 0.242675 0.249560 0.264308 0.245933 0.261730 0.221547 0.193892 0.209776 0.195593 0.193586 0.225647 0.255743 0.217799 0.212826 0.207897</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">-9.11175345e-01 8.07882985e-01 -1.00253067e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3160 2.0534 -2.5482</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0092</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.4745 -132.1760 -129.0490</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.2322 -9.2479 -2.8772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5746 3.7238 6.8508 -3.2322 -9.2479 -2.8772</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0435 39.5643 -91.7121 38.9748 84.0849 -59.2714 -19.3645 11.7814 -34.8225 -10.7922</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12573.8468 -1585.5412 -1320.8156 -7.7007 -801.8021 -158.9162 4.6778 -508.6944 -14.2520 -2412.3212 -2362.2407 -457.3589 -34.5197 -171.8166 -14.0689</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">-1551.880294</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.633E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.147E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8619822,2.7685726,5.0934096,-2.4030412,-6.8756043,-2.1391002</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23Cl1N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9111753 0.807883 -1.0025307</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="5.47035928"
                        y3="-0.48950902"
                        z3="2.70572902">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014542 -0.000013750 -0.000015186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005132 0.000031850 -0.000026031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005012 0.000008738 -0.000010065</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007748 -0.000007602 0.000010753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017576 -0.000008173 0.000014059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002133 -0.000003359 -0.000002726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005048 0.000001254 0.000001486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010992 -0.000020186 0.000033201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011695 0.000001280 0.000016796</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000260 0.000002759 0.000005876</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000009528 0.000002656 0.000001194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002073 -0.000010486 -0.000007870</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001532 0.000011737 0.000011133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001698 0.000010123 -0.000003283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000331 0.000001413 -0.000007251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001452 -0.000008161 0.000000656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000165 -0.000004422 0.000006363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000673 0.000004950 0.000014798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000002305 -0.000007563 0.000012830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000349 -0.000003710 0.000011129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001020 0.000003051 0.000001860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001678 0.000006647 0.000010223</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.88293589"
                        y3="-2.1628762"
                        z3="0.00814198"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51005149"
                        y3="-0.90491245"
                        z3="-0.83407487"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.23129185"
                        y3="-0.13990801"
                        z3="-0.37755628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52929877"
                        y3="-1.89044578"
                        z3="-0.33269358"/>
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                        x3="-0.86070474"
                        y3="0.09707826"
                        z3="-1.71067655"/>
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                        id="a7"
                        x3="0.60274232"
                        y3="-1.1955609"
                        z3="0.44417807"/>
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                        y3="0.82198801"
                        z3="-0.93008592"/>
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                        x3="2.55450164"
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                        z3="-0.10603193"/>
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                        x3="-4.1788012"
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                        z3="0.94940471"/>
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                        x3="3.26887304"
                        y3="-0.22038642"
                        z3="1.02847153"/>
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                        y3="1.18222787"
                        z3="-0.97764918"/>
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                        z3="0.32507497"/>
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                        id="a31"
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                        id="a32"
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                        id="a33"
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                        id="a34"
                        x3="-4.99660889"
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                        z3="-0.72136854"/>
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                        id="a35"
                        x3="-6.2206043"
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                        id="a36"
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                        z3="0.57856173"/>
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                        id="a40"
                        x3="-6.71859065"
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                        id="a41"
                        x3="-7.55096395"
                        y3="2.01870756"
                        z3="0.47113359"/>
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                        id="a42"
                        x3="-6.32334965"
                        y3="2.82976457"
                        z3="-0.54047656"/>
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6918999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233343</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23ClN2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        z3="2.70573"/>
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                        id="a2"
                        x3="-3.88294"
                        y3="-2.16288"
                        z3="0.00814"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.51005"
                        y3="-0.90491"
                        z3="-0.83408"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.23129"
                        y3="-0.13991"
                        z3="-0.37756"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5293"
                        y3="-1.89045"
                        z3="-0.33269"/>
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                        id="a6"
                        x3="-0.86071"
                        y3="0.09708"
                        z3="-1.71068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.60274"
                        y3="-1.19556"
                        z3="0.44418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.24868"
                        y3="0.82199"
                        z3="-0.93009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73828"
                        y3="-1.4909"
                        z3="-1.36122"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5545"
                        y3="0.27641"
                        z3="-0.10603"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.1788"
                        y3="-0.5446"
                        z3="0.94941"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26887"
                        y3="-0.22039"
                        z3="1.02847"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.23803"
                        y3="1.18223"
                        z3="-0.97765"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.26857"
                        y3="0.34302"
                        z3="0.32508"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.48215"
                        y3="1.65619"
                        z3="1.11802"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.60114"
                        y3="0.17353"
                        z3="1.23469"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.5694"
                        y3="1.56074"
                        z3="-0.72672"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.28726"
                        y3="1.05934"
                        z3="0.38684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.58012"
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                        z3="0.49827"/>
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                        id="a20"
                        x3="-0.08412"
                        y3="-2.47645"
                        z3="-1.17503"/>
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                        id="a21"
                        x3="-1.05711"
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                        z3="0.33838"/>
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                        id="a22"
                        x3="-1.61744"
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                        z3="-2.03558"/>
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                        id="a23"
                        x3="-0.41669"
                        y3="-0.37404"
                        z3="-2.62235"/>
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                        id="a24"
                        x3="0.19465"
                        y3="-0.77821"
                        z3="1.39323"/>
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                        id="a25"
                        x3="1.3598"
                        y3="-1.95733"
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                        id="a26"
                        x3="0.7527"
                        y3="1.53686"
                        z3="-1.59771"/>
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                        id="a27"
                        x3="-0.22263"
                        y3="1.39996"
                        z3="-0.10259"/>
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                        z3="-2.01314"/>
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                        x3="-3.29151"
                        y3="-0.72544"
                        z3="-1.93101"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.19692"
                        y3="-0.03705"
                        z3="0.98147"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44869"
                        y3="-0.85565"
                        z3="1.97409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.79207"
                        y3="-0.87845"
                        z3="1.75723"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.74198"
                        y3="1.56527"
                        z3="-1.87406"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.99661"
                        y3="0.58988"
                        z3="-0.72137"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.2206"
                        y3="-0.22072"
                        z3="0.27525"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.75068"
                        y3="1.41074"
                        z3="2.16559"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.52724"
                        y3="2.21854"
                        z3="1.16436"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.07022"
                        y3="2.24704"
                        z3="-1.41861"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.3246"
                        y3="1.34327"
                        z3="0.57856"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.71859"
                        y3="3.47985"
                        z3="1.0768"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.55096"
                        y3="2.01871"
                        z3="0.47113"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.32335"
                        y3="2.82977"
                        z3="-0.54048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <formula concise="C15H23ClN2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6918999999998</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/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/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-17079.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=000233343-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000233343</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">35 32 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">34.9688527 31.9720718 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">3 0 2 2 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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">0.000282 0.000066 0.066852 0.026069</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">-7.260621e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1609.5623162034</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="5.470359"
                                 y3="-0.489509"
                                 z3="2.705729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.882936"
                                 y3="-2.162876"
                                 z3="0.008142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.510051"
                                 y3="-0.904912"
                                 z3="-0.834075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.231292"
                                 y3="-0.139908"
                                 z3="-0.377556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.529299"
                                 y3="-1.890446"
                                 z3="-0.332694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.860705"
                                 y3="0.097078"
                                 z3="-1.710677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.602742"
                                 y3="-1.195561"
                                 z3="0.444178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.248682"
                                 y3="0.821988"
                                 z3="-0.930086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.738282"
                                 y3="-1.490899"
                                 z3="-1.361221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.554502"
                                 y3="0.276406"
                                 z3="-0.106032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.178801"
                                 y3="-0.544596"
                                 z3="0.949405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.268873"
                                 y3="-0.220386"
                                 z3="1.028472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.238032"
                                 y3="1.182228"
                                 z3="-0.977649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.268572"
                                 y3="0.343023"
                                 z3="0.325075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.482149"
                                 y3="1.656188"
                                 z3="1.118023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.601142"
                                 y3="0.173529"
                                 z3="1.234689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.569397"
                                 y3="1.560737"
                                 z3="-0.726721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.287255"
                                 y3="1.059341"
                                 z3="0.386843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.580115"
                                 y3="2.548127"
                                 z3="0.498265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.08412"
                                 y3="-2.476446"
                                 z3="-1.175026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.057106"
                                 y3="-2.591833"
                                 z3="0.338379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.61744"
                                 y3="0.835272"
                                 z3="-2.035579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.41669"
                                 y3="-0.374037"
                                 z3="-2.622351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.194654"
                                 y3="-0.778206"
                                 z3="1.393232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.359798"
                                 y3="-1.957325"
                                 z3="0.696506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.752696"
                                 y3="1.536863"
                                 z3="-1.597708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.222627"
                                 y3="1.399957"
                                 z3="-0.102589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.583454"
                                 y3="-2.379846"
                                 z3="-2.013142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.291508"
                                 y3="-0.725437"
                                 z3="-1.931006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.196916"
                                 y3="-0.037048"
                                 z3="0.981467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.448689"
                                 y3="-0.855648"
                                 z3="1.974093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.792068"
                                 y3="-0.878453"
                                 z3="1.757227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.74198"
                                 y3="1.565272"
                                 z3="-1.874058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.996609"
                                 y3="0.589877"
                                 z3="-0.721369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.220604"
                                 y3="-0.220718"
                                 z3="0.275246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.75068"
                                 y3="1.41074"
                                 z3="2.165594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.527242"
                                 y3="2.218542"
                                 z3="1.16436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.070223"
                                 y3="2.24704"
                                 z3="-1.418605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.324601"
                                 y3="1.343268"
                                 z3="0.578562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.718591"
                                 y3="3.479847"
                                 z3="1.076797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.550964"
                                 y3="2.018708"
                                 z3="0.471134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.32335"
                                 y3="2.829765"
                                 z3="-0.540477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H23ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 9.877310 0.000000 7.837659 2.814673 0.000000 5.253433 5.513301 2.882465 0.000000 6.869537 3.381903 1.478017 2.483159 0.000000 7.741518 4.146759 1.481238 2.491952 2.441090 0.000000 5.413577 4.609461 2.486424 1.478082 1.538802 2.907919 0.000000 6.496544 5.182659 2.466687 1.481909 2.884342 1.538037 2.466671 0.000000 9.215457 1.907077 1.459389 4.307005 2.469233 2.483764 3.809085 3.802273 0.000000 4.122481 6.885037 4.294898 1.413481 3.775772 3.777656 2.505750 2.508691 5.719478 0.000000 9.807854 1.895348 3.229993 5.585132 4.095602 4.300877 4.852027 5.000264 2.882634 6.864791 0.000000 2.780676 7.480823 5.174531 2.476919 4.366690 4.965595 2.898382 3.747539 6.588683 1.429765 7.455147 0.000000 4.620093 7.929041 5.188551 2.476926 4.904088 4.302851 3.823640 3.011353 6.558130 1.430889 7.855245 2.448019 0.000000 11.031104 2.880966 4.126433 6.555543 5.280317 4.861488 6.070729 5.678462 3.550948 7.835227 1.537939 8.584880 8.646599 0.000000 11.273077 4.286557 5.113461 7.108657 6.262102 5.638272 6.753698 6.142724 4.855884 8.245597 2.563318 8.950415 8.980982 1.548801 0.000000 1.832789 8.884975 6.541368 3.748795 5.747878 6.205868 4.299595 4.904147 7.960918 2.448847 8.813881 1.404505 2.787469 9.912990 10.192382 0.000000 4.098409 9.265379 6.561298 3.762586 6.169491 5.709332 4.970164 4.388130 7.944636 2.468717 9.152748 2.818593 1.406686 9.968688 10.219871 2.402599 0.000000 2.794583 9.727204 7.179993 4.298062 6.561347 6.566807 5.199282 5.213239 8.600506 2.885109 9.617448 2.474521 2.465006 10.580284 10.810685 1.405082 1.416596 0.000000 12.621967 5.450555 6.277273 8.307266 7.550086 6.602932 8.100096 7.186947 5.876317 9.432238 3.941417 10.244430 10.021976 2.571502 1.544404 11.454324 11.259980 11.960910 0.000000 7.061191 3.991142 2.149243 2.797441 1.118527 2.740991 2.175837 3.324217 2.837349 3.960211 5.001166 4.603018 4.945862 6.089191 7.174640 5.897523 6.176977 6.617620 8.381181 0.000000 7.254785 2.877217 2.103690 3.429470 1.104927 3.386362 2.171604 3.868884 2.631929 4.633358 3.782792 4.981374 5.867169 5.133225 6.183408 6.361318 7.073600 7.320132 7.546415 1.802890 0.000000 8.629713 4.277635 2.117400 3.437338 3.393141 1.105956 3.899062 2.169033 2.668729 4.630398 4.168301 5.863350 4.981486 4.375587 5.055204 7.057147 6.365246 7.320734 5.829441 3.749546 4.206507 0.000000 7.940977 4.704710 2.162221 2.794596 2.748583 1.118145 3.334328 2.176455 2.868383 3.947521 5.190377 5.189941 4.299302 5.722085 6.615972 6.352576 5.674313 6.606422 7.501006 2.574000 3.754287 1.802368 0.000000 5.444176 4.523552 2.807663 2.148891 2.177156 3.393252 1.114192 2.821586 4.086203 2.988123 4.402120 3.145638 4.327416 5.678464 6.182888 4.510884 5.394741 5.506722 7.600194 3.091550 2.443125 4.200445 4.081911 0.000000 4.805015 5.291725 3.418521 2.114977 2.152304 3.865971 1.103217 3.406606 4.609344 2.657243 5.721524 2.602254 4.023351 7.026012 7.749025 3.916183 4.970298 4.961964 9.131299 2.420128 2.524338 4.911907 4.083812 1.798141 0.000000 6.699410 6.144584 3.415468 2.128235 3.871720 2.165365 3.414370 1.100362 4.627115 2.657133 5.927893 4.039294 2.585949 6.432575 6.801671 4.969073 3.914894 4.972796 7.693236 4.121355 4.906113 2.510280 2.463513 3.823176 4.223901 0.000000 6.623203 5.109198 2.739517 2.135573 3.312665 2.165776 2.777931 1.113971 4.033574 2.995801 4.532029 4.011905 3.576213 5.173158 5.405379 5.153755 4.835172 5.542054 6.488218 4.024401 4.101853 2.449658 3.087704 2.675070 3.796573 1.790357 0.000000 9.523918 2.412741 2.172055 4.716434 2.698698 3.032244 4.194377 4.409733 1.113193 6.090266 3.832748 6.940059 6.902921 4.482313 5.873346 8.287735 8.267185 8.918296 6.823883 2.637886 2.811464 3.357182 3.014842 4.678303 4.803119 5.161695 4.848776 0.000000 9.915911 2.485219 2.099776 4.817860 3.397300 2.575632 4.585597 3.991154 1.103017 6.205647 3.019397 7.214720 6.868986 3.184382 4.446080 8.551239 8.274704 9.063831 5.237606 3.731605 3.691354 2.291125 2.977586 4.817330 5.482337 4.645931 4.156734 1.801432 0.000000 8.848698 2.436623 2.625813 4.633201 3.504038 3.567003 4.008520 4.032880 2.795034 5.861716 1.105772 6.468559 6.836178 2.206142 2.847452 7.805009 8.110884 8.575360 4.285166 4.504511 3.394006 3.515431 4.564069 3.495942 4.953010 4.972803 3.476572 3.851327 2.994215 0.000000 9.952731 2.427732 4.064951 6.189081 4.664085 5.230568 5.288964 5.771829 3.801757 7.392777 1.104345 7.801187 8.482417 2.197335 2.847844 9.138127 9.719012 10.048639 4.278636 5.620801 4.146412 5.191594 6.133210 4.680174 6.048507 6.748057 5.221107 4.658361 4.075024 1.795090 0.000000 2.867782 7.018883 5.022328 2.745682 4.052577 5.130377 2.572509 4.072096 6.378446 2.204965 7.025457 1.091549 3.453236 8.277498 8.677307 2.156956 3.908778 3.443684 10.058044 4.407283 4.445778 6.063497 5.452639 2.624710 2.083385 4.609596 4.211704 6.735436 7.115924 6.097351 7.244040 0.000000 5.713198 7.831429 5.026245 2.725681 5.001905 3.893793 4.191987 2.767687 6.295749 2.195960 7.766640 3.448314 1.093773 8.396370 8.751978 3.880430 2.157743 3.441811 9.669301 4.981061 6.050575 4.423068 3.781277 4.759826 4.574595 2.008588 3.457503 6.628993 6.453958 6.781736 8.507340 4.377274 0.000000 11.066503 3.057794 3.795153 6.279932 5.124444 4.281038 5.991579 5.254571 3.136731 7.582624 2.178836 8.487441 8.259895 1.109029 2.180856 9.803894 9.615148 10.354052 2.798168 5.808674 5.173589 3.634027 5.051586 5.769957 6.993033 5.892305 4.881600 4.038719 2.469948 2.555696 3.107294 8.304392 7.884532 0.000000 11.943957 3.050904 4.887538 7.480871 5.962259 5.724806 6.894701 6.662711 4.051907 8.797442 2.174476 9.519324 9.643848 1.107543 2.185947 10.871345 10.981878 11.579371 2.800980 6.696867 5.682243 5.257770 6.488836 6.535765 7.788181 7.431283 6.224554 4.809097 3.701607 3.110494 2.535528 9.157354 9.388140 1.774393 0.000000 11.393613 4.573161 5.687108 7.590787 6.663489 6.376758 7.079693 6.776593 5.471058 8.684644 2.788056 9.236122 9.525184 2.181733 1.108945 10.466972 10.718767 11.185859 2.182109 7.640671 6.433424 5.921545 7.386562 6.382400 8.003810 7.514802 5.975294 6.470062 5.233824 3.165432 2.620757 8.853571 9.405740 3.094672 2.540846 0.000000 10.471933 4.576985 4.780497 6.410968 5.925243 5.119565 6.204152 5.398751 4.831034 7.452307 2.793304 8.169837 8.121677 2.184386 1.109160 9.354914 9.314383 9.913255 2.183254 6.874371 5.988639 4.540924 6.160948 5.597248 7.232841 5.997620 4.561245 5.917770 4.446947 2.625053 3.180013 7.969640 7.905715 2.535514 3.099675 1.775335 0.000000 4.965777 10.081767 7.319596 4.638825 7.046463 6.315342 5.939684 5.051404 8.657265 3.454721 9.947118 3.914235 2.164530 10.656284 10.869045 3.399920 1.095692 2.171952 11.810818 6.995563 8.002865 6.862841 6.198811 6.389813 5.993132 4.379209 5.519394 8.963276 8.889135 8.906346 10.571034 5.004459 2.468392 10.226115 11.680828 11.429690 9.939007 0.000000 2.934900 10.807971 8.272341 5.390340 7.633036 7.643443 6.261260 6.282081 9.691806 3.977500 10.678156 3.461922 3.460439 11.639004 11.823209 2.183828 2.198135 1.092455 12.961089 7.664006 8.368531 8.376623 7.657675 6.537629 5.962977 5.984961 6.582809 9.996597 10.151208 9.629480 11.083615 4.336368 4.347390 11.420473 12.645957 12.179312 10.902833 2.525657 0.000000 12.922063 6.404942 7.071523 8.855417 8.314689 7.316281 8.709854 7.722350 6.818732 9.881871 4.760557 10.650986 10.422770 3.536567 2.203683 11.793771 11.591132 12.266834 1.105431 9.195887 8.334445 6.534708 8.261360 8.125522 9.745144 8.169963 6.922026 7.809167 6.202918 4.977935 4.975350 10.483816 10.093342 3.814518 3.818986 2.530521 2.529934 12.112926 13.226415 0.000000 13.447655 5.581616 6.836940 9.083387 8.076596 7.294692 8.764427 8.014364 6.231916 10.270793 4.262717 11.063139 10.917926 2.835237 2.197699 12.315088 12.188016 12.874291 1.106150 8.869612 7.965231 6.549110 8.135892 8.286591 9.760190 8.571059 7.376756 7.084847 5.607457 4.841932 4.488309 10.817850 10.566467 3.160435 2.612137 2.545946 3.108599 12.763918 13.892410 1.787344 0.000000 12.674660 5.584180 6.099333 8.118997 7.476269 6.219119 8.071155 6.882919 5.674017 9.247953 4.266749 10.187039 9.712133 2.836481 2.198983 11.382062 10.968001 11.781361 1.106451 8.215018 7.609168 5.325309 7.034712 7.696822 9.136581 7.270472 6.281315 6.579940 4.874946 4.506608 4.839389 10.105502 9.249735 2.609610 3.159337 3.108762 2.550699 11.442211 12.784075 1.787288 1.785555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23ClN2S</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="5.780055"
                                 y3="-0.555041"
                                 z3="1.966426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.799262"
                                 y3="-2.014774"
                                 z3="0.051453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.493468"
                                 y3="-0.746403"
                                 z3="-0.947015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.288185"
                                 y3="-0.029963"
                                 z3="-0.706766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.485895"
                                 y3="-1.762574"
                                 z3="-0.577246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.910846"
                                 y3="0.285482"
                                 z3="-1.835739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.720623"
                                 y3="-1.113322"
                                 z3="0.123253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.273866"
                                 y3="0.964803"
                                 z3="-1.128253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.77197"
                                 y3="-1.296572"
                                 z3="-1.385836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.636081"
                                 y3="0.360671"
                                 z3="-0.537919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.987127"
                                 y3="-0.435349"
                                 z3="1.082213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.441735"
                                 y3="-0.191615"
                                 z3="0.506173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.251836"
                                 y3="1.295916"
                                 z3="-1.428766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.115622"
                                 y3="0.489394"
                                 z3="0.595793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.239069"
                                 y3="1.769507"
                                 z3="1.458843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.79251"
                                 y3="0.179347"
                                 z3="0.608286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.605482"
                                 y3="1.649581"
                                 z3="-1.282724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.412676"
                                 y3="1.093556"
                                 z3="-0.259974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.375258"
                                 y3="2.698454"
                                 z3="0.977888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.125943"
                                 y3="-2.3165"
                                 z3="-1.479856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.96157"
                                 y3="-2.486594"
                                 z3="0.108604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.683063"
                                 y3="1.044681"
                                 z3="-2.060323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.55662"
                                 y3="-0.150688"
                                 z3="-2.802449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.404753"
                                 y3="-0.732833"
                                 z3="1.121691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.486352"
                                 y3="-1.892962"
                                 z3="0.274606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.726343"
                                 y3="1.702395"
                                 z3="-1.807971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.113546"
                                 y3="1.511611"
                                 z3="-0.238396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.688468"
                                 y3="-2.158316"
                                 z3="-2.085566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.36297"
                                 y3="-0.501736"
                                 z3="-1.871222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.999237"
                                 y3="0.06021"
                                 z3="1.047209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.168887"
                                 y3="-0.787224"
                                 z3="2.113099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.02261"
                                 y3="-0.875355"
                                 z3="1.246655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.683245"
                                 y3="1.722112"
                                 z3="-2.260271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.934642"
                                 y3="0.778044"
                                 z3="-0.459609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.076159"
                                 y3="-0.061851"
                                 z3="0.608092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.416511"
                                 y3="1.482177"
                                 z3="2.515117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.276001"
                                 y3="2.319485"
                                 z3="1.442753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.052218"
                                 y3="2.359701"
                                 z3="-1.987492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.466889"
                                 y3="1.358299"
                                 z3="-0.150418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.448418"
                                 y3="3.605906"
                                 z3="1.604909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.352025"
                                 y3="2.180719"
                                 z3="1.015895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.208236"
                                 y3="3.021681"
                                 z3="-0.067034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                        </bondArray>
                        <formula concise="C15H23ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.6918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5552447 0.0984568 0.0965321</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= 14196 NPrTT= 69101 LenC2= 11670 LenP2D= 35650.</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= 252 RedAO= T EigKep= 6.96D-04 NBF= 252</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252</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= 233 234 235 236 236 MxSgAt= 42 MxSgA2= 42.</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">-1551.52143489226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.60264956393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081214671677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.85799215754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.255342593609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.85996071846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001968560915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.87910615897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019145440517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88004761130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000941452328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88010804675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060435447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88012042644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012379688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017120323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050776791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017452857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003325344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017306151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001467060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017522126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002159743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017524727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017524919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017524941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1551.88017524942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1551.88017525</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545830920495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.869063976131e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.161790564183e+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">IVT=      212590 IEndB=      212590 NGot=   402653184 MDV=   402520991</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402520991 LenY=   402457046</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652508 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.01D+02 1.27D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.07D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.73D-01 8.22D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.04D-04 7.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.97D-08 1.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.50D-12 1.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.04D-15 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 582 with 129 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 209.52 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">278.621 10.400 172.950 7.458 -20.605 176.985</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">415.581 31.054 299.984 19.707 -58.825 328.624</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">PT4530.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-19T19:48:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-100.69360 -88.06680 -14.02342 -14.00848 -9.96120 -9.95514 -9.95255 -9.94061 -9.93810 -9.93672 -9.92898 -9.91564 -9.91320 -9.90892 -9.90582 -9.90570 -9.89558 -9.89521 -9.88481 -9.17264 -7.66769 -6.99827 -6.98474 -6.98444 -5.69099 -5.68633 -5.67683 -0.88440 -0.85008 -0.79718 -0.75016 -0.73259 -0.71226 -0.70363 -0.68468 -0.66641 -0.65188 -0.62028 -0.60209 -0.58358 -0.55383 -0.53953 -0.53007 -0.51745 -0.50418 -0.48498 -0.44989 -0.44284 -0.43450 -0.42774 -0.42625 -0.41689 -0.40323 -0.39848 -0.39293 -0.38498 -0.38197 -0.37456 -0.37312 -0.35627 -0.34688 -0.34317 -0.33363 -0.33078 -0.32652 -0.32288 -0.31913 -0.31591 -0.30651 -0.30084 -0.29233 -0.28736 -0.28251 -0.26105 -0.26037 -0.25023 -0.21748 -0.18778 -0.18336 -0.17230</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.04087 -0.03071 -0.00921 0.00929 0.02548 0.06025 0.07044 0.08157 0.08485 0.08877 0.09710 0.10170 0.10687 0.10983 0.11812 0.12526 0.12830 0.13206 0.13633 0.13868 0.14135 0.14689 0.15247 0.15775 0.16246 0.16667 0.16821 0.17503 0.17551 0.18037 0.18515 0.18891 0.19441 0.19686 0.20187 0.20788 0.21390 0.21744 0.22009 0.23039 0.23550 0.24748 0.25699 0.26807 0.27202 0.27401 0.27758 0.28427 0.29232 0.29705 0.30331 0.30905 0.31171 0.32248 0.33341 0.33652 0.34493 0.34774 0.35226 0.35793 0.36330 0.36850 0.37076 0.37805 0.38139 0.39620 0.39993 0.40716 0.41209 0.41504 0.41763 0.42517 0.42684 0.42991 0.44265 0.45870 0.46378 0.47000 0.47953 0.49359 0.49992 0.50360 0.52394 0.53421 0.55235 0.57710 0.58821 0.60443 0.61585 0.61915 0.63467 0.63767 0.67121 0.67508 0.68544 0.70823 0.71720 0.73226 0.74866 0.78761 0.81377 0.82466 0.82826 0.86167 0.87312 0.89444 0.90501 0.91953 0.92938 0.93182 0.94505 0.96345 0.96628 0.98243 0.99626 1.00165 1.01043 1.02215 1.02610 1.04306 1.05536 1.06803 1.07560 1.08898 1.09985 1.10459 1.12134 1.13476 1.14566 1.15711 1.16021 1.16873 1.17851 1.18364 1.22273 1.23481 1.26284 1.28910 1.29541 1.32299 1.41486 1.45629 1.50055 1.51337 1.55930 5.16924 5.18065 5.25718 5.88395 5.91719 5.92203 7.46240 8.82345 22.28298 22.48193 22.49648 22.53079 22.55035 22.55626 22.57533 22.59345 22.61536 22.64277 22.64395 22.66506 22.66695 22.69294 22.77436 31.51064 31.55931 191.70546 217.72506</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">Cl S N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.083268 0.153267 -0.049360 -0.183458 -0.359079 -0.365684 -0.395769 -0.372007 -0.645933 0.496325 -0.675169 -0.315387 -0.395036 -0.289405 -0.339091 -0.098442 -0.204731 -0.294300 -0.688151 0.196411 0.237514 0.209915 0.198310 0.215951 0.222674 0.208158 0.217359 0.242691 0.249591 0.264277 0.245854 0.261757 0.221564 0.193910 0.209777 0.195601 0.193589 0.225647 0.255754 0.217770 0.212765 0.207842</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl S N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.083268 0.153267 -0.049360 -0.183458 0.074846 0.042541 0.042855 0.053510 -0.153651 0.496325 -0.165038 -0.053631 -0.173473 0.114282 0.050099 -0.098442 0.020917 -0.038546 -0.049775</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">-9.85578158e-01 8.59363393e-01 -8.82153948e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.78620742e+02 1.03995727e+01 1.72949613e+02 7.45765827e+00 -2.06046231e+01 1.76985033e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.8376 -8.3258 0.0015 0.0016 0.0028 2.6914 7.6459 18.7627 29.7149</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">-2.5547 18.7364 29.6803 52.8268 54.5230 61.8925 76.8909 110.8986 123.9097 155.2379 166.4936 179.2971 197.1159 213.1042 231.2259 261.4012 271.6762 287.2106 320.3052 329.2748 361.4660 380.7480 381.9253 388.1327 437.1171 463.3161 470.6342 514.1019 568.4025 616.9101 661.3385 672.2280 679.0766 691.1946 723.3194 751.3228 761.1398 767.0257 771.4457 835.0294 848.3710 860.7663 882.4084 890.0349 915.5868 934.6897 958.2303 969.8675 977.3922 1002.2374 1023.3660 1049.7307 1060.8747 1068.8680 1073.9900 1076.4763 1086.6527 1094.3303 1098.6243 1140.4833 1148.8296 1168.7881 1182.4538 1203.2754 1205.3326 1225.0300 1234.2104 1244.2411 1269.9768 1273.9020 1285.8311 1293.4039 1295.3117 1302.1413 1308.1505 1340.6892 1341.8453 1348.8791 1357.4171 1370.5433 1380.3907 1385.4460 1389.1502 1434.3569 1444.5542 1447.4239 1455.1282 1459.7975 1463.4016 1465.8926 1470.8699 1474.6063 1476.6205 1484.8019 1486.3171 1558.3303 1615.2035 2871.7844 2878.8722 2918.0275 2922.7408 2925.5613 2966.4469 2973.4634 2977.0878 3004.0214 3009.0421 3034.8124 3037.6038 3045.3976 3060.5482 3062.2825 3069.8362 3074.0139 3082.4887 3095.1338 3136.1244 3162.1609 3181.6386 3184.4498</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.7684 4.9743 4.4712 2.0938 2.9558 3.3930 3.6672 2.6357 4.1578 3.1241 4.5066 5.1438 3.1870 2.7626 1.1964 2.2079 3.3226 2.8892 4.5846 3.1417 4.5171 3.4918 3.9561 2.4865 3.0575 3.5351 3.0598 4.6268 4.4742 2.8358 5.2189 4.2878 2.0586 6.0572 1.0841 4.4419 1.8109 1.3020 2.0768 1.6210 1.5613 1.4232 1.4497 1.7527 1.4052 3.7431 1.3623 4.9109 1.9002 2.5739 3.9112 1.7792 1.9487 2.4021 1.3544 2.2106 2.0256 1.7178 2.1732 2.4209 2.4272 2.3977 1.0989 1.1055 1.4665 1.2235 1.4662 1.5311 1.1880 1.1841 1.0870 1.3277 1.3127 1.4032 1.4730 1.5333 1.3529 1.6422 1.6746 1.6869 2.0609 1.7631 1.2116 3.2589 1.0837 1.0939 1.1021 1.0866 1.0999 1.0919 1.1057 1.0678 1.0428 2.5856 1.0780 6.3907 6.7641 1.0705 1.0695 1.0690 1.0694 1.0684 1.0580 1.0384 1.0592 1.0623 1.0953 1.0905 1.1022 1.0903 1.0948 1.0914 1.1010 1.0995 1.1053 1.0894 1.0868 1.0933 1.0937 1.0944</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0000 0.0010 0.0023 0.0034 0.0052 0.0077 0.0128 0.0191 0.0376 0.0444 0.0736 0.0974 0.0730 0.0739 0.0377 0.0889 0.1445 0.1404 0.2771 0.2007 0.3477 0.2982 0.3400 0.2207 0.3442 0.4471 0.3993 0.7205 0.8517 0.6359 1.3449 1.1416 0.5593 1.7050 0.3342 1.4773 0.6181 0.4513 0.7282 0.6659 0.6621 0.6213 0.6651 0.8180 0.6940 1.9267 0.7370 2.7217 1.0695 1.5233 2.4133 1.1552 1.2922 1.6169 0.9204 1.5093 1.4092 1.2120 1.5455 1.8553 1.8874 1.9298 0.9053 0.9431 1.2553 1.0818 1.3159 1.3966 1.1289 1.1322 1.0589 1.3087 1.2977 1.4018 1.4851 1.6238 1.4352 1.7605 1.8179 1.8669 2.3138 1.9939 1.3776 3.9503 1.3323 1.3503 1.3749 1.3643 1.3878 1.3824 1.4094 1.3680 1.3397 3.3586 1.4031 9.1436 10.3972 5.2019 5.2225 5.3632 5.3824 5.3876 5.4855 5.4093 5.5312 5.6482 5.8433 5.9175 5.9918 5.9580 6.0421 6.0304 6.1133 6.1213 6.1879 6.1491 6.2977 6.4411 6.5228 6.5385</array>
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                        y3="-2.162876"
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                        y3="-0.139908"
                        z3="-0.377556"/>
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                        z3="-0.930086"/>
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                        z3="-0.977649"/>
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                        x3="-3.291508"
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                        id="a30"
                        x3="-3.196916"
                        y3="-0.037048"
                        z3="0.981467"/>
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                        id="a31"
                        x3="-4.448689"
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                        id="a32"
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                        y3="-0.878453"
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                        id="a33"
                        x3="2.74198"
                        y3="1.565272"
                        z3="-1.874058"/>
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                        id="a34"
                        x3="-4.996609"
                        y3="0.589877"
                        z3="-0.721369"/>
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                        id="a35"
                        x3="-6.220604"
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                        x3="-5.75068"
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                        id="a37"
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                        x3="-6.32335"
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                        z3="-0.540477"/>
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                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.6918999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23ClN2S/c1-2-3-11-19-13-17-7-9-18(10-8-17)15-6-4-5-14(16)12-15/h4-6,12H,2-3,7-11,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,15,14,17,18,13,5,6,7,8,11,12,9,16,10,1,3,4,2/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,12.3,14.3,15.3/rA:42ClSNNCCCCCC3CC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s2;s10;s10;s11;s14;s1s12;s13;s16s17;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s15;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
