<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="7.32344"
                        y3="-1.03568"
                        z3="-0.64516"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.60543"
                        y3="1.68847"
                        z3="-0.61861"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.14182"
                        y3="1.23934"
                        z3="0.3609"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.68117"
                        y3="0.67079"
                        z3="0.07255"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36897"
                        y3="1.74392"
                        z3="-0.8209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24007"
                        y3="1.16227"
                        z3="1.55932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.78815"
                        y3="0.77202"
                        z3="-1.12378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.91528"
                        y3="0.18554"
                        z3="1.26202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.33389"
                        y3="2.07129"
                        z3="0.64058"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9965"
                        y3="0.17224"
                        z3="-0.11895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.62506"
                        y3="0.27022"
                        z3="-1.38562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74913"
                        y3="-0.31464"
                        z3="0.97876"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9578"
                        y3="-0.09734"
                        z3="-1.54556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.08209"
                        y3="-0.68176"
                        z3="0.81685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.25093"
                        y3="0.11154"
                        z3="-0.17031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.67318"
                        y3="-0.57275"
                        z3="-0.44385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.64195"
                        y3="-0.00338"
                        z3="-0.0936"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.41711"
                        y3="-0.98917"
                        z3="0.03051"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.20558"
                        y3="-1.25264"
                        z3="0.18543"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.99081"
                        y3="-2.23202"
                        z3="0.31994"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.38149"
                        y3="-2.36434"
                        z3="0.3944"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.02962"
                        y3="2.77081"
                        z3="-0.66923"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.04971"
                        y3="1.77767"
                        z3="-1.70211"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.82775"
                        y3="0.77531"
                        z3="2.41973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.17211"
                        y3="2.15236"
                        z3="1.85371"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.38206"
                        y3="-0.22393"
                        z3="-1.41235"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.36908"
                        y3="1.15924"
                        z3="-1.99196"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.58929"
                        y3="0.13973"
                        z3="2.14795"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.51334"
                        y3="-0.8394"
                        z3="1.09507"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.17577"
                        y3="3.16974"
                        z3="0.57345"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73452"
                        y3="1.84648"
                        z3="1.65158"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.07152"
                        y3="0.64935"
                        z3="-2.24412"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.29328"
                        y3="-0.39176"
                        z3="1.96505"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.43861"
                        y3="-0.01653"
                        z3="-2.52123"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.65863"
                        y3="-1.05207"
                        z3="1.66535"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.2847"
                        y3="0.86369"
                        z3="-0.2477"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.33039"
                        y3="-0.88277"
                        z3="-0.03523"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.28744"
                        y3="-1.35834"
                        z3="0.2429"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.35216"
                        y3="-3.09841"
                        z3="0.48155"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.82427"
                        y3="-3.33426"
                        z3="0.61447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C17H19ClN2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.7132999999998</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/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/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-19535.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=000232255.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 9 15 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 30 31 11 12 13 32 14 33 16 34 16 35 17 18 19 36 20 37 21 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7257 1.83 1.7619 1.4995 1.5018 1.4803 1.4963 1.4956 1.4196 1.5412 1.1119 1.114 1.5418 1.1115 1.1121 1.1136 1.1141 1.1141 1.1135 1.1118 1.1105 1.4174 1.4172 1.3917 1.0896 1.392 1.0893 1.397 1.0907 1.3966 1.0906 1.3979 1.3954 1.3986 1.0903 1.3991 1.0939 1.3995 1.0885 1.3989 1.0884 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 2 2 2 3 3 30 4 4 11 10 10 13 10 10 14 11 11 16 12 12 16 2 2 17 1 1 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 11 12 12 13 32 32 14 33 33 16 34 34 16 35 35 17 18 18 13 14 14 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">105.4686 109.6774 112.0134 111.1992 110.6212 117.9617 117.8921 109.247 112.8304 108.5823 109.8806 108.8106 107.3956 109.1829 108.5492 112.8358 108.9608 109.7123 107.5171 109.4894 111.3655 109.5947 109.9459 108.9935 107.4012 109.3626 109.6307 111.3607 109.0287 109.9696 107.4428 108.1774 105.3048 109.4763 115.4239 110.411 107.8361 120.4737 120.5453 118.7125 120.604 120.1905 119.1995 120.6001 120.2256 119.168 119.3162 120.3565 120.3273 119.3183 120.3479 120.3338 116.8792 121.5803 121.458 119.2736 119.2792 121.4472 119.0381 120.898 120.0639 119.0424 120.5471 120.4104 120.1322 119.8534 120.0142 120.1755 119.8162 120.0073 120.1508 119.8929 119.9563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">15 15 15 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 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 2 2 18 18 2 2 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">9 9 9 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">3 30 31 17 18 7 22 23 7 22 23 8 24 25 8 24 25 2 30 31 2 30 31 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 13 32 13 32 14 33 14 33 16 34 16 34 16 35 16 35 1 14 1 14 1 13 1 13 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">74.6039 -161.4556 -45.7586 129.8007 -53.4566 60.5288 -62.0053 179.0639 -175.4973 61.9687 -56.9621 -60.668 -179.3281 61.6081 174.8837 56.2236 -62.8402 74.815 -42.8102 -165.4083 -162.0664 80.3084 -42.2896 59.0572 -62.7472 178.5589 -160.9777 77.2179 -41.476 -59.1588 -178.6481 62.5862 160.8451 41.3557 -77.4099 24.5769 -161.4513 161.6416 -24.3866 -59.2342 63.4191 -179.1051 65.0487 -172.298 -54.8222 -177.6268 -54.9735 62.5023 59.4615 179.3214 -63.118 177.8646 -62.2755 55.2851 -64.673 55.1869 172.7476 173.7058 -5.3959 -0.3751 -179.4767 -173.6992 5.38 0.3773 179.4565 0.3349 -179.7538 179.4454 -0.6433 -0.3393 179.7475 -179.4282 0.6586 179.6954 -0.2962 -0.2159 179.7924 -179.6932 0.2984 0.22 -179.7884 176.4795 -3.5299 -0.2674 179.7232 -176.8475 3.269 -0.2537 179.8627 0.5187 -179.6701 -179.472 0.3391 0.5258 -179.8335 -179.5905 0.0502 -0.2511 179.8053 179.9381 -0.0055 -0.2784 179.6653 -179.9184 0.0252</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 73649 LenC2= 12135 LenP2D= 37623.</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= 264 RedAO= T EigKep= 5.88D-04 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 30 out of a maximum of 230</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00256 0.00435 0.00505 0.00575 0.00665 0.00751 0.00821 0.01203 0.01586 0.01842 0.01898 0.01919 0.02004 0.02040 0.02081 0.02099 0.02101 0.02104 0.02109 0.02117 0.02119 0.02138 0.02145 0.02164 0.02165 0.02172 0.02369 0.02532 0.03971 0.04364 0.04684 0.05312 0.05442 0.05828 0.06022 0.06038 0.06818 0.07794 0.08433 0.08775 0.08940 0.08950 0.09111 0.10023 0.11072 0.12450 0.13161 0.14318 0.14780 0.15086 0.15948 0.15965 0.15995 0.16001 0.16002 0.16032 0.16087 0.16405 0.16882 0.17967 0.20505 0.21418 0.21894 0.21926 0.22013 0.22231 0.22344 0.23169 0.23454 0.24593 0.24978 0.25223 0.27196 0.28489 0.28514 0.29529 0.30547 0.31031 0.31495 0.31799 0.32150 0.32176 0.32243 0.32293 0.32352 0.32395 0.32440 0.32504 0.32533 0.32818 0.33618 0.34370 0.34663 0.34736 0.34779 0.34817 0.34947 0.34986 0.35007 0.35248 0.39773 0.40579 0.41671 0.41818 0.43794 0.44740 0.45125 0.45636 0.45769 0.46130 0.46394 0.47454 0.50095 0.65889</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.21346396D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00228577 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">3.45454 3.59879 3.48576 2.79739 2.80304 2.76724 2.80333 2.78686 2.67782 2.90191 2.11400 2.08829 2.91127 2.09004 2.11303 2.10493 2.07926 2.08523 2.10786 2.10552 2.08311 2.70198 2.70053 2.66037 2.06705 2.66706 2.06557 2.66185 2.06767 2.65496 2.06773 2.67644 2.67619 2.67132 2.07005 2.67181 2.07029 2.67324 2.07075 2.67329 2.07151 2.07033 1.77531 1.93577 1.98831 1.97920 1.96727 2.09543 2.08668 1.91961 1.94078 1.88783 1.91140 1.91040 1.89333 1.93092 1.90139 1.94627 1.90107 1.89613 1.88708 1.94188 1.91985 1.92261 1.89551 1.90249 1.88019 1.93625 1.90727 1.94366 1.88124 1.90410 1.88968 1.99070 1.78851 1.87231 1.98741 1.91189 1.90622 2.10890 2.12559 2.04815 2.11995 2.10266 2.06015 2.11828 2.10758 2.05704 2.08518 2.09633 2.10158 2.08572 2.09559 2.10175 2.05102 2.13091 2.10076 2.08584 2.08838 2.10897 2.08909 2.09349 2.10055 2.08437 2.08069 2.11807 2.10013 2.08534 2.09764 2.10464 2.08396 2.09444 2.08710 2.09714 2.09894 1.36577 -2.76109 -0.75480 2.47361 -0.70194 1.02058 -1.09978 3.10619 -3.00433 1.15850 -0.91872 -1.01696 -3.10627 1.09547 3.00311 0.91380 -1.16765 1.20653 -0.83803 -2.97813 -2.84041 1.39822 -0.74188 0.94192 -1.15933 3.05381 -2.73485 1.44709 -0.62296 -0.92889 -3.00075 1.19559 2.74491 0.67306 -1.41379 0.67368 -2.50406 -3.03932 0.06612 -0.97337 1.14217 -3.09702 1.16444 -3.00320 -0.95921 -3.04517 -0.92962 1.11438 0.95874 3.04623 -1.18873 3.04824 -1.14745 0.90077 -1.18316 0.90434 2.95256 3.10233 -0.00729 -0.00466 -3.11429 -3.09162 0.07611 0.01502 -3.10044 -0.00600 -3.13270 3.10437 -0.02233 -0.01458 -3.13932 3.10161 -0.02313 -3.13795 0.00674 -0.01130 3.13340 -3.13508 0.00340 -0.01040 3.12808 3.10669 -0.04607 -0.00156 3.12886 -3.12462 0.00601 -0.01793 3.11270 0.01611 -3.13877 -3.11427 0.01404 0.02318 -3.13657 -3.10722 0.01622 -0.01096 3.13332 -3.13917 0.00510 -0.00884 3.13007 -3.13216 0.00675</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="220">0.00005 0.00013 0.00003 -0.00005 -0.00013 -0.00013 0.00009 0.00003 0.00005 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00009 -0.00002 0.00012 -0.00004 -0.00016 -0.00005 0.00001 0.00006 0.00003 -0.00004 -0.00008 0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00005 -0.00008 0.00003 0.00004 -0.00008 -0.00005 -0.00006 0.00008 0.00007 -0.00001 0.00000 -0.00010 0.00006 0.00004 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00007 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00003 -0.00006 0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00025 -0.00017 -0.00022 0.00024 0.00025 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00011 -0.00013 -0.00012 0.00004 0.00001 -0.00006 0.00009 0.00005 -0.00002 -0.00004 -0.00012 -0.00013 -0.00040 -0.00048 -0.00049 -0.00004 0.00006 0.00006 0.00034 0.00044 0.00044 -0.00045 -0.00058 -0.00089 -0.00102 0.00002 0.00007 0.00008 0.00005 0.00009 0.00010 0.00002 0.00006 0.00007 0.00014 0.00002 0.00011 0.00013 0.00001 0.00010 0.00012 0.00000 0.00009 -0.00008 0.00002 0.00005 0.00014 0.00006 -0.00004 -0.00007 -0.00017 0.00002 0.00001 -0.00008 -0.00008 0.00003 0.00005 0.00013 0.00014 -0.00006 -0.00005 -0.00005 -0.00005 0.00004 0.00003 0.00002 0.00002 0.00008 0.00001 0.00008 0.00000 -0.00003 -0.00010 -0.00002 -0.00009 -0.00010 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00006 0.00006 0.00007 0.00007 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="220">-0.00003 0.00031 -0.00019 -0.00012 0.00006 -0.00024 0.00020 0.00016 -0.00004 -0.00008 -0.00004 0.00004 -0.00005 0.00004 -0.00001 -0.00006 0.00005 0.00011 -0.00010 -0.00005 0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00007 0.00005 0.00007 0.00000 0.00006 0.00000 0.00010 -0.00002 0.00004 -0.00001 0.00009 -0.00004 0.00007 0.00002 -0.00001 0.00002 0.00001 -0.00009 0.00011 0.00020 0.00045 0.00013 -0.00026 -0.00013 0.00005 0.00002 0.00013 0.00006 -0.00022 -0.00005 0.00022 0.00021 0.00009 -0.00016 -0.00026 -0.00011 -0.00003 -0.00005 0.00001 0.00023 -0.00022 0.00007 0.00002 0.00010 -0.00007 -0.00019 0.00010 0.00005 0.00004 -0.00034 0.00005 0.00019 0.00008 -0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00008 -0.00007 -0.00003 0.00008 -0.00006 0.00001 -0.00006 0.00005 0.00002 -0.00005 0.00003 -0.00014 0.00015 -0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00007 -0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00012 -0.00010 -0.00029 0.00117 0.00119 -0.00007 -0.00019 -0.00023 0.00083 0.00071 0.00068 0.00031 0.00024 0.00019 -0.00046 -0.00053 -0.00058 -0.00064 -0.00037 -0.00050 0.00011 0.00039 0.00026 -0.00010 -0.00034 -0.00039 -0.00062 -0.00086 -0.00091 0.00039 0.00056 0.00048 0.00095 0.00112 0.00104 -0.00041 -0.00028 -0.00089 -0.00076 -0.00003 0.00005 0.00013 0.00007 0.00014 0.00023 -0.00008 -0.00001 0.00008 -0.00053 -0.00052 -0.00051 -0.00024 -0.00023 -0.00022 -0.00061 -0.00060 -0.00059 0.00000 -0.00002 -0.00012 -0.00015 0.00000 0.00008 0.00013 0.00020 0.00002 -0.00001 0.00005 0.00001 -0.00003 -0.00004 -0.00010 -0.00011 -0.00002 0.00008 0.00002 0.00011 0.00002 -0.00007 0.00003 -0.00007 -0.00005 0.00008 -0.00006 0.00007 -0.00006 -0.00033 -0.00005 -0.00032 0.00019 0.00005 0.00006 -0.00008 0.00004 -0.00001 0.00032 0.00027 -0.00020 -0.00012 -0.00006 0.00002 0.00008 0.00001 0.00013 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="220">0.00002 0.00043 -0.00015 -0.00018 -0.00007 -0.00037 0.00029 0.00019 0.00001 -0.00006 -0.00005 0.00007 -0.00004 0.00007 -0.00002 -0.00011 0.00003 0.00010 -0.00013 -0.00005 0.00005 -0.00001 -0.00004 0.00011 0.00005 0.00010 0.00006 0.00007 -0.00001 0.00009 -0.00001 0.00013 -0.00001 0.00006 -0.00002 0.00013 -0.00005 0.00010 0.00003 0.00001 0.00003 0.00000 0.00000 0.00009 0.00033 0.00042 -0.00003 -0.00032 -0.00012 0.00010 0.00005 0.00009 -0.00002 -0.00017 -0.00005 0.00024 0.00018 0.00011 -0.00014 -0.00028 -0.00012 0.00002 -0.00006 -0.00002 0.00028 -0.00030 0.00009 0.00006 0.00001 -0.00012 -0.00025 0.00018 0.00012 0.00003 -0.00034 -0.00005 0.00025 0.00012 -0.00005 -0.00001 -0.00003 0.00004 0.00000 0.00015 -0.00015 -0.00001 0.00014 -0.00013 -0.00002 -0.00008 0.00010 0.00000 -0.00006 0.00006 -0.00020 0.00019 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00009 -0.00010 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00037 -0.00027 -0.00050 0.00142 0.00144 -0.00014 -0.00022 -0.00024 0.00080 0.00072 0.00070 0.00031 0.00023 0.00019 -0.00057 -0.00066 -0.00069 -0.00060 -0.00036 -0.00056 0.00020 0.00044 0.00024 -0.00014 -0.00046 -0.00052 -0.00102 -0.00133 -0.00140 0.00035 0.00062 0.00054 0.00129 0.00156 0.00148 -0.00086 -0.00086 -0.00177 -0.00178 0.00000 0.00012 0.00021 0.00011 0.00023 0.00033 -0.00007 0.00005 0.00015 -0.00039 -0.00050 -0.00040 -0.00011 -0.00022 -0.00012 -0.00049 -0.00060 -0.00050 -0.00008 -0.00001 -0.00008 0.00000 0.00006 0.00004 0.00005 0.00003 0.00004 0.00000 -0.00003 -0.00007 0.00000 0.00001 0.00003 0.00003 -0.00008 0.00002 -0.00003 0.00006 0.00006 -0.00004 0.00005 -0.00005 0.00003 0.00009 0.00001 0.00007 -0.00009 -0.00043 -0.00007 -0.00041 0.00009 0.00000 0.00003 -0.00005 0.00003 -0.00002 0.00038 0.00033 -0.00013 -0.00006 -0.00004 0.00003 0.00007 0.00000 0.00012 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="220">3.45456 3.59922 3.48561 2.79721 2.80297 2.76687 2.80363 2.78705 2.67782 2.90185 2.11395 2.08835 2.91124 2.09011 2.11300 2.10483 2.07929 2.08533 2.10773 2.10547 2.08316 2.70197 2.70048 2.66048 2.06711 2.66716 2.06564 2.66193 2.06765 2.65506 2.06771 2.67656 2.67618 2.67139 2.07003 2.67195 2.07024 2.67334 2.07078 2.67330 2.07154 2.07033 1.77531 1.93586 1.98863 1.97961 1.96724 2.09512 2.08656 1.91971 1.94083 1.88791 1.91137 1.91023 1.89328 1.93115 1.90157 1.94638 1.90093 1.89585 1.88696 1.94190 1.91979 1.92260 1.89578 1.90219 1.88028 1.93632 1.90728 1.94354 1.88099 1.90428 1.88980 1.99073 1.78817 1.87226 1.98766 1.91201 1.90617 2.10889 2.12556 2.04820 2.11995 2.10281 2.06000 2.11827 2.10772 2.05691 2.08517 2.09625 2.10168 2.08572 2.09554 2.10181 2.05082 2.13110 2.10076 2.08590 2.08834 2.10895 2.08907 2.09352 2.10054 2.08437 2.08078 2.11797 2.10014 2.08533 2.09763 2.10465 2.08392 2.09447 2.08709 2.09713 2.09896 1.36540 -2.76136 -0.75530 2.47503 -0.70050 1.02043 -1.10000 3.10595 -3.00353 1.15922 -0.91802 -1.01664 -3.10604 1.09566 3.00254 0.91314 -1.16834 1.20593 -0.83839 -2.97869 -2.84021 1.39866 -0.74164 0.94179 -1.15978 3.05329 -2.73586 1.44576 -0.62436 -0.92854 -3.00012 1.19613 2.74621 0.67462 -1.41231 0.67283 -2.50492 -3.04109 0.06434 -0.97338 1.14229 -3.09680 1.16455 -3.00297 -0.95888 -3.04524 -0.92957 1.11452 0.95835 3.04573 -1.18913 3.04813 -1.14767 0.90065 -1.18365 0.90374 2.95206 3.10225 -0.00730 -0.00474 -3.11429 -3.09157 0.07614 0.01507 -3.10040 -0.00596 -3.13271 3.10435 -0.02240 -0.01457 -3.13931 3.10164 -0.02310 -3.13803 0.00677 -0.01133 3.13346 -3.13503 0.00335 -0.01035 3.12803 3.10672 -0.04598 -0.00155 3.12893 -3.12471 0.00559 -0.01800 3.11229 0.01620 -3.13876 -3.11424 0.01398 0.02321 -3.13659 -3.10684 0.01655 -0.01109 3.13326 -3.13922 0.00513 -0.00877 3.13007 -3.13204 0.00679</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000016 0.009279 0.002286</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.880219e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">16 9 15 5 6 9 7 8 10 7 22 23 8 24 25 26 27 28 29 30 31 11 12 13 32 14 33 16 34 16 35 17 18 19 36 20 37 21 38 21 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8281 1.9044 1.8446 1.4803 1.4833 1.4644 1.4835 1.4747 1.417 1.5356 1.1187 1.1051 1.5406 1.106 1.1182 1.1139 1.1003 1.1035 1.1154 1.1142 1.1023 1.4298 1.4291 1.4078 1.0938 1.4113 1.0931 1.4086 1.0942 1.4049 1.0942 1.4163 1.4162 1.4136 1.0954 1.4139 1.0955 1.4146 1.0958 1.4146 1.0962 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 5 5 6 7 7 8 3 3 3 7 7 22 3 3 3 8 8 24 4 4 4 5 5 26 4 4 4 6 6 28 2 2 2 3 3 30 4 4 11 10 10 13 10 10 14 11 11 16 12 12 16 2 2 17 1 1 13 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">15 6 9 9 8 10 10 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 3 30 31 30 31 31 11 12 12 13 32 32 14 33 33 16 34 34 16 35 35 17 18 18 13 14 14 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">101.718 110.9117 113.9217 113.3996 112.7163 120.0595 119.5582 109.9854 111.1985 108.1645 109.515 109.4579 108.4797 110.6335 108.9414 111.5131 108.9233 108.6404 108.1218 111.2616 109.9992 110.1577 108.6046 109.0049 107.7271 110.9392 109.2783 111.3637 107.7872 109.0969 108.2706 114.0585 102.4742 107.2757 113.8701 109.543 109.2186 120.8313 121.7873 117.3506 121.4643 120.4736 118.0377 121.3687 120.7555 117.8596 119.4722 120.1107 120.4115 119.5028 120.0686 120.4216 117.5146 122.0921 120.3646 119.5096 119.6551 120.835 119.6962 119.9483 120.3524 119.4255 119.2148 121.3566 120.3283 119.4812 120.1861 120.5871 119.402 120.0026 119.5823 120.157 120.2606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 15 15 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 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 2 2 18 18 2 2 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">9 9 9 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 30 31 17 18 7 22 23 7 22 23 8 24 25 8 24 25 2 30 31 2 30 31 5 26 27 5 26 27 6 28 29 6 28 29 11 12 11 12 4 26 27 4 26 27 4 26 27 4 28 29 4 28 29 4 28 29 13 32 13 32 14 33 14 33 16 34 16 34 16 35 16 35 1 14 1 14 1 13 1 13 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">78.2529 -158.1986 -43.2466 141.7273 -40.2182 58.4747 -63.0126 177.9713 -172.1356 66.3771 -52.639 -58.2674 -177.9762 62.7657 172.0657 52.3568 -66.9012 69.1289 -48.0156 -170.6341 -162.7434 80.1121 -42.5064 53.9682 -66.4244 174.9706 -156.6951 82.9122 -35.6928 -53.2217 -171.9301 68.5021 157.272 38.5636 -81.0042 38.5993 -143.4723 -174.14 3.7884 -55.7702 65.4418 -177.4459 66.7173 -172.0707 -54.9584 -174.4753 -53.2633 63.849 54.9318 174.5362 -68.1094 174.6515 -65.7441 51.6103 -67.7899 51.8146 169.169 177.7505 -0.4179 -0.2671 -178.4355 -177.137 4.3607 0.8604 -177.6419 -0.344 -179.4907 177.8675 -1.2792 -0.8352 -179.8697 177.709 -1.3255 -179.7916 0.3864 -0.6475 179.5305 -179.6271 0.1946 -0.5961 179.2257 178.0002 -2.6396 -0.0895 179.2706 -179.0277 0.3446 -1.0275 178.3448 0.9228 -179.8381 -178.4347 0.8044 1.328 -179.7123 -178.0304 0.9293 -0.6277 179.5258 -179.8614 0.2921 -0.5063 179.34 -179.4597</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.323438"
                                 y3="-1.035682"
                                 z3="-0.64516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.605428"
                                 y3="1.688468"
                                 z3="-0.618613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.141815"
                                 y3="1.239342"
                                 z3="0.360904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.681171"
                                 y3="0.670786"
                                 z3="0.072545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.368969"
                                 y3="1.74392"
                                 z3="-0.820904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.240065"
                                 y3="1.162268"
                                 z3="1.559322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.788152"
                                 y3="0.772017"
                                 z3="-1.123777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.915282"
                                 y3="0.185536"
                                 z3="1.262021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.333891"
                                 y3="2.071291"
                                 z3="0.640582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.996496"
                                 y3="0.172238"
                                 z3="-0.118954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.625059"
                                 y3="0.270219"
                                 z3="-1.385619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.74913"
                                 y3="-0.314639"
                                 z3="0.978758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.957803"
                                 y3="-0.09734"
                                 z3="-1.545563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.082092"
                                 y3="-0.68176"
                                 z3="0.816849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.250928"
                                 y3="0.111538"
                                 z3="-0.170309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.673178"
                                 y3="-0.572748"
                                 z3="-0.443847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.641951"
                                 y3="-0.003383"
                                 z3="-0.093601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.417112"
                                 y3="-0.989172"
                                 z3="0.030511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.205581"
                                 y3="-1.252643"
                                 z3="0.185428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.990808"
                                 y3="-2.232015"
                                 z3="0.319943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.381485"
                                 y3="-2.36434"
                                 z3="0.394403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.02962"
                                 y3="2.770808"
                                 z3="-0.669227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.04971"
                                 y3="1.77767"
                                 z3="-1.702108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.827753"
                                 y3="0.775306"
                                 z3="2.419731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.172112"
                                 y3="2.152357"
                                 z3="1.853712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.382063"
                                 y3="-0.22393"
                                 z3="-1.41235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.369081"
                                 y3="1.159236"
                                 z3="-1.991964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.589291"
                                 y3="0.139729"
                                 z3="2.147953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.513341"
                                 y3="-0.839397"
                                 z3="1.095068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.175766"
                                 y3="3.169737"
                                 z3="0.573449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.734522"
                                 y3="1.846483"
                                 z3="1.65158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.07152"
                                 y3="0.649347"
                                 z3="-2.244116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.293278"
                                 y3="-0.391764"
                                 z3="1.965047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.438611"
                                 y3="-0.016527"
                                 z3="-2.521232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.65863"
                                 y3="-1.052069"
                                 z3="1.665348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.284704"
                                 y3="0.863686"
                                 z3="-0.247703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.330392"
                                 y3="-0.882765"
                                 z3="-0.035233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.287444"
                                 y3="-1.358344"
                                 z3="0.242899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.352158"
                                 y3="-3.098409"
                                 z3="0.481553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.824265"
                                 y3="-3.334258"
                                 z3="0.614472">
                              <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 a15" 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 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H19ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.7132999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 11.263295 0.000000 8.823174 2.688969 0.000000 5.938208 5.427845 2.894073 0.000000 8.181088 3.243249 1.499520 2.480512 0.000000 8.179077 4.043013 1.501765 2.478550 2.453653 0.000000 6.797559 4.516483 2.479404 1.496301 1.541187 2.899749 0.000000 6.796556 5.121758 2.480759 1.495629 2.901110 1.541824 2.460113 0.000000 10.225968 1.830009 1.480339 4.290082 2.470634 2.460592 3.814214 3.807806 0.000000 4.523095 6.792202 4.300534 1.419613 3.780115 3.777843 2.499237 2.497743 5.709319 0.000000 3.991449 7.408081 5.168426 2.462803 4.294526 4.940406 2.892819 3.789467 6.546635 1.417439 0.000000 3.991577 7.788039 5.168940 2.463481 4.943196 4.293249 3.790629 2.891558 6.542948 1.417208 2.438797 0.000000 2.699526 8.796435 6.528911 3.734248 5.682418 6.184234 4.280149 4.929962 7.915238 2.440207 1.391721 2.807188 0.000000 2.699326 9.118746 6.529589 3.734921 6.187101 5.681290 4.931269 4.279332 7.912469 2.440236 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7.305654 2.601539 3.778504 1.793426 0.000000 7.030662 4.493036 2.758224 2.166359 2.187759 3.337577 1.113595 2.757580 4.105968 2.943651 3.280537 4.130710 4.579429 5.221993 4.808306 5.390322 6.170615 4.135357 6.856253 5.114220 6.408135 3.105625 2.477970 4.140890 4.044500 0.000000 6.487366 5.187670 3.441948 2.144337 2.175788 3.898845 1.114076 3.426725 4.634020 2.670358 2.499488 4.081927 3.828470 5.006511 6.000050 4.890980 7.355952 5.622607 8.242190 6.750845 7.980005 2.478095 2.513370 4.943332 4.148283 1.795357 0.000000 6.485639 6.085851 3.444072 2.144244 3.901580 2.176836 3.427219 1.114119 4.625414 2.668361 4.080136 2.497673 5.004511 3.827054 6.283573 4.889088 7.572048 5.551761 8.157833 6.332795 7.611637 4.158323 4.946731 2.513946 2.479041 3.776957 4.269286 0.000000 7.031667 5.127481 2.756754 2.165648 3.335108 2.188565 2.755984 1.113516 4.096998 2.943351 4.131325 3.280126 5.222722 4.579928 5.020330 5.391037 6.324514 4.074822 6.792800 4.777820 6.129058 4.047259 4.137192 2.482042 3.105249 2.585184 3.775790 1.795807 0.000000 10.459705 2.378887 2.200149 4.622945 2.691039 2.957840 4.173062 4.351341 1.111798 6.018033 6.774564 6.885459 8.127227 8.220084 3.769888 8.754828 4.746376 4.374042 5.995616 5.704171 6.398023 2.562638 2.895516 3.310468 2.861235 4.690721 4.815537 5.082880 4.855568 0.000000 10.711884 2.436642 2.138032 4.834662 3.423381 2.588238 4.611542 4.028842 1.110478 6.227556 7.221735 6.867378 8.554065 8.257617 2.937482 8.996272 3.862746 3.336875 4.878774 4.470532 5.130101 3.725722 3.753738 2.318026 2.929665 4.836050 5.530577 4.674907 4.251149 1.795989 0.000000 4.845079 6.950084 4.988629 2.701934 3.880797 5.069105 2.546365 4.142159 6.289823 2.179352 1.089569 3.431522 2.145596 3.896633 7.629427 3.391623 8.998630 7.068311 9.776751 8.046932 9.354004 4.029147 4.307136 6.080433 5.240019 2.947478 1.794956 4.663366 4.462151 6.467229 7.093638 0.000000 4.844585 7.654725 4.990374 2.703602 5.072940 3.881255 4.143776 2.546053 6.283779 2.179275 3.431510 1.089273 3.896372 2.145300 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6.609500 5.509612 6.074646 6.911374 6.854567 7.855585 8.262147 7.135611 4.782837 4.144509 9.569249 9.910104 11.974131 12.246351 0.000000 9.674287 2.928701 2.464341 4.303228 3.371043 3.330801 3.694394 3.654933 3.030377 5.431001 6.214524 6.189631 7.484369 7.464005 2.166874 8.019988 3.426827 1.093894 3.899050 2.168780 3.418892 4.395475 3.390654 3.321742 4.363783 3.112543 4.656680 4.601707 3.060438 4.100875 3.233799 6.033837 5.988979 8.202924 8.169768 4.328027 0.000000 14.641401 4.856182 6.673129 9.196871 7.656436 7.599474 8.462948 8.408739 6.038066 10.403511 11.152892 11.110210 12.439244 12.401315 3.398783 13.002558 2.157962 3.893696 1.088533 3.411311 2.160477 8.451112 7.247549 7.142735 8.400281 7.927678 9.288070 9.201624 7.864334 6.836815 5.743204 10.840858 10.763445 13.091729 13.027586 2.486684 4.987574 0.000000 10.931271 4.918201 4.869934 6.301470 5.834720 5.385172 5.890624 5.440999 5.271428 7.166809 7.969664 7.643617 9.064826 8.780045 3.396538 9.417644 3.892703 2.157901 3.411241 1.088407 2.159773 6.870839 5.817713 5.013464 6.471000 5.078770 6.821724 6.138432 4.519028 6.378244 5.118827 7.920769 7.327244 9.787356 9.315749 4.982955 2.494023 4.309438 0.000000 13.406425 5.627745 6.550378 8.524414 7.590023 7.231513 7.975404 7.630843 6.434544 9.520465 10.309333 10.044934 11.462826 11.226100 3.868434 11.871696 3.410181 3.410986 2.159306 2.159456 1.088681 8.554980 7.368496 6.716592 8.221630 7.231919 8.872949 8.329524 6.827925 7.457559 6.120636 10.157540 9.675325 12.152874 11.754557 4.310230 4.317300 2.486603 2.486887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7203249 0.0835309 0.0798414</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.94647 -9.94442 -9.94059 -9.93836 -9.93645 -9.93080 -9.92848 -9.90984 -9.90971 -9.90643 -9.90595 -9.90517 -9.90458 -9.90435 -9.90420 -9.90104 -9.17628 -7.68073 -7.00149 -6.98810 -6.98777 -5.70402 -5.69812 -5.68961 -0.88133 -0.84903 -0.81773 -0.79322 -0.76000 -0.73324 -0.70948 -0.68765 -0.68718 -0.68160 -0.65822 -0.61992 -0.60146 -0.57981 -0.55403 -0.55167 -0.54181 -0.52288 -0.51142 -0.49312 -0.46478 -0.44352 -0.44169 -0.43675 -0.43135 -0.41736 -0.40755 -0.40607 -0.40372 -0.39732 -0.39378 -0.39128 -0.37883 -0.37619 -0.36410 -0.35064 -0.34934 -0.33892 -0.33702 -0.33118 -0.32600 -0.32174 -0.31257 -0.30677 -0.29868 -0.29722 -0.27505 -0.26153 -0.24155 -0.23775 -0.23461 -0.23106 -0.19276 -0.18749 -0.16875</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.04257 -0.04142 -0.03849 -0.02453 0.03165 0.03355 0.04533 0.06433 0.07109 0.08323 0.08799 0.09127 0.10306 0.10446 0.10677 0.11316 0.11938 0.12614 0.12833 0.13273 0.13399 0.13948 0.14689 0.14880 0.15373 0.15721 0.16100 0.16782 0.17249 0.18338 0.18603 0.19328 0.19540 0.19946 0.20417 0.21646 0.22294 0.22879 0.23391 0.25570 0.26272 0.26800 0.27041 0.27410 0.27885 0.28722 0.28907 0.30058 0.31035 0.31618 0.32098 0.32773 0.33245 0.33614 0.33907 0.34353 0.34950 0.35442 0.35551 0.35879 0.36445 0.37301 0.37767 0.38477 0.38751 0.39193 0.39379 0.39819 0.40571 0.40861 0.41370 0.41730 0.42566 0.42780 0.43301 0.43523 0.43997 0.44912 0.45861 0.46338 0.46499 0.47584 0.48556 0.49462 0.50722 0.51583 0.52987 0.55237 0.56390 0.57413 0.59343 0.59588 0.60969 0.62372 0.63584 0.63952 0.64717 0.65607 0.66739 0.68020 0.69416 0.70134 0.70368 0.72129 0.74236 0.75788 0.78373 0.80411 0.80739 0.83453 0.83859 0.86791 0.87873 0.89350 0.90907 0.91779 0.92525 0.93541 0.95262 0.95880 0.96670 0.97831 1.00328 1.00970 1.01397 1.04041 1.04796 1.05005 1.05589 1.07019 1.08589 1.09417 1.12321 1.13557 1.14633 1.15672 1.16709 1.18478 1.20045 1.21993 1.22976 1.27879 1.28466 1.30091 1.34138 1.39026 1.45779 1.48808 1.50924 1.54485 1.57493 5.15816 5.19121 5.28563 5.88235 5.91597 5.91773 7.52098 8.86484 22.28360 22.29402 22.48968 22.53669 22.54511 22.55560 22.56078 22.56375 22.57325 22.61365 22.63444 22.65069 22.66519 22.67907 22.71415 22.79118 22.79615 31.51500 31.56323 191.78703 217.78079</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-100.69500 -88.07623 -14.02263 -14.01227 -9.95590 -9.94647 -9.94442 -9.94059 -9.93836 -9.93645 -9.93080 -9.92848 -9.90984 -9.90971 -9.90643 -9.90595 -9.90517 -9.90458 -9.90435 -9.90420 -9.90104 -9.17628 -7.68073 -7.00149 -6.98810 -6.98777 -5.70402 -5.69812 -5.68961 -0.88133 -0.84903 -0.81773 -0.79322 -0.76000 -0.73324 -0.70948 -0.68765 -0.68718 -0.68160 -0.65822 -0.61992 -0.60146 -0.57981 -0.55403 -0.55167 -0.54181 -0.52288 -0.51142 -0.49312 -0.46478 -0.44352 -0.44169 -0.43675 -0.43135 -0.41736 -0.40755 -0.40607 -0.40372 -0.39732 -0.39378 -0.39128 -0.37883 -0.37619 -0.36410 -0.35064 -0.34934 -0.33892 -0.33702 -0.33118 -0.32600 -0.32174 -0.31257 -0.30677 -0.29868 -0.29722 -0.27505 -0.26153 -0.24155 -0.23775 -0.23461 -0.23106 -0.19276 -0.18749 -0.16875 -0.04257 -0.04142 -0.03849 -0.02453 0.03165 0.03355 0.04533 0.06433 0.07109 0.08323 0.08799 0.09127 0.10306 0.10446 0.10677 0.11316 0.11938 0.12614 0.12833 0.13273 0.13399 0.13948 0.14689 0.14880 0.15373 0.15721 0.16100 0.16782 0.17249 0.18338 0.18603 0.19328 0.19540 0.19946 0.20417 0.21646 0.22294 0.22879 0.23391 0.25570 0.26272 0.26800 0.27041 0.27410 0.27885 0.28722 0.28907 0.30058 0.31035 0.31618 0.32098 0.32773 0.33245 0.33614 0.33907 0.34353 0.34950 0.35442 0.35551 0.35879 0.36445 0.37301 0.37767 0.38477 0.38751 0.39193 0.39379 0.39819 0.40571 0.40861 0.41370 0.41730 0.42566 0.42780 0.43301 0.43523 0.43997 0.44912 0.45861 0.46338 0.46499 0.47584 0.48556 0.49462 0.50722 0.51583 0.52987 0.55237 0.56390 0.57413 0.59343 0.59588 0.60969 0.62372 0.63584 0.63952 0.64717 0.65607 0.66739 0.68020 0.69416 0.70134 0.70368 0.72129 0.74236 0.75788 0.78373 0.80411 0.80739 0.83453 0.83859 0.86791 0.87873 0.89350 0.90907 0.91779 0.92525 0.93541 0.95262 0.95880 0.96670 0.97831 1.00328 1.00970 1.01397 1.04041 1.04796 1.05005 1.05589 1.07019 1.08589 1.09417 1.12321 1.13557 1.14633 1.15672 1.16709 1.18478 1.20045 1.21993 1.22976 1.27879 1.28466 1.30091 1.34138 1.39026 1.45779 1.48808 1.50924 1.54485 1.57493 5.15816 5.19121 5.28563 5.88235 5.91597 5.91773 7.52098 8.86484 22.28360 22.29402 22.48968 22.53669 22.54511 22.55560 22.56078 22.56375 22.57325 22.61365 22.63444 22.65069 22.66519 22.67907 22.71415 22.79118 22.79615 31.51500 31.56323 191.78703 217.78079</array>
                     <matrix cols="264"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">6PY</scalar>
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                        <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="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0724</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.1084 -135.9427 -131.9692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0319 -2.3917 -1.8670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.4350 7.7308 11.7042 6.0319 -2.3917 -1.8670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-315.7496 -39.0694 25.6109 -52.2523 -23.9356 40.6655 19.2187 -2.7834 19.5584 -13.3653</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15510.9600 -1402.6215 -754.7095 475.2796 386.5413 263.8815 33.9496 300.9282 37.4635 -2751.5937 -2591.5837 -390.4973 -62.8629 77.5239 37.9484</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="7.526448"
                                 y3="-1.042228"
                                 z3="-0.628687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.695481"
                                 y3="1.712527"
                                 z3="-0.749573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.095767"
                                 y3="1.27901"
                                 z3="0.298467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.697944"
                                 y3="0.609327"
                                 z3="0.009579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.345001"
                                 y3="1.706282"
                                 z3="-0.903666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.206559"
                                 y3="1.21818"
                                 z3="1.484131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.811641"
                                 y3="0.732903"
                                 z3="-1.173575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.96343"
                                 y3="0.247124"
                                 z3="1.236022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.325286"
                                 y3="2.039334"
                                 z3="0.532023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.041364"
                                 y3="0.188028"
                                 z3="-0.150831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.818396"
                                 y3="0.62643"
                                 z3="-1.268164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.687319"
                                 y3="-0.649913"
                                 z3="0.809794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.16796"
                                 y3="0.253993"
                                 z3="-1.416105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.043476"
                                 y3="-1.015565"
                                 z3="0.67183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.368678"
                                 y3="0.094525"
                                 z3="-0.173923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.772457"
                                 y3="-0.562708"
                                 z3="-0.440547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.769051"
                                 y3="-0.099238"
                                 z3="-0.259613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.530024"
                                 y3="-0.943533"
                                 z3="0.300062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.329797"
                                 y3="-1.337302"
                                 z3="0.129023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.10476"
                                 y3="-2.169118"
                                 z3="0.708264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.501757"
                                 y3="-2.373742"
                                 z3="0.620235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.059199"
                                 y3="2.742173"
                                 z3="-0.781172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.03919"
                                 y3="1.700555"
                                 z3="-1.763466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.790616"
                                 y3="0.861519"
                                 z3="2.352988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.211291"
                                 y3="2.224448"
                                 z3="1.735365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.384957"
                                 y3="-0.262115"
                                 z3="-1.43552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.385596"
                                 y3="1.090336"
                                 z3="-2.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.64489"
                                 y3="0.312278"
                                 z3="2.101462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.567766"
                                 y3="-0.794275"
                                 z3="1.180107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.192061"
                                 y3="3.143537"
                                 z3="0.465632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.735331"
                                 y3="1.782214"
                                 z3="1.522424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.382676"
                                 y3="1.290002"
                                 z3="-2.020693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.135342"
                                 y3="-1.048257"
                                 z3="1.665019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.744313"
                                 y3="0.609054"
                                 z3="-2.275721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.516259"
                                 y3="-1.660072"
                                 z3="1.419055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.412633"
                                 y3="0.712423"
                                 z3="-0.615924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.446806"
                                 y3="-0.782928"
                                 z3="0.332841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.413409"
                                 y3="-1.484311"
                                 z3="0.058766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.455682"
                                 y3="-2.970673"
                                 z3="1.079552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.940232"
                                 y3="-3.329429"
                                 z3="0.927936">
                              <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 a15" 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 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H19ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.7132999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 11.555734 0.000000 8.977213 2.836342 0.000000 6.091508 5.557193 2.887344 0.000000 8.342040 3.354028 1.480316 2.492178 0.000000 8.329036 4.172096 1.483304 2.484379 2.441103 0.000000 6.966823 4.631802 2.470495 1.483461 1.535623 2.887148 0.000000 6.943542 5.272138 2.486784 1.474743 2.901620 1.540579 2.462758 0.000000 10.387489 1.904396 1.464362 4.301657 2.468533 2.463698 3.802123 3.810943 0.000000 4.675238 6.933086 4.302089 1.417040 3.786730 3.779328 2.512879 2.498933 5.717916 0.000000 4.116187 7.609658 5.198961 2.475729 4.316574 4.911778 3.010126 3.816498 6.556051 1.429828 0.000000 4.118500 7.906864 5.182675 2.486693 4.974657 4.371132 3.757054 2.899297 6.592468 1.429057 2.442159 0.000000 2.804048 9.007340 6.574549 3.768269 5.724026 6.182757 4.389270 4.971107 7.945526 2.475415 1.407807 2.822051 0.000000 2.803070 9.264569 6.564662 3.777755 6.239096 5.763013 4.936708 4.308071 7.978133 2.476663 2.821443 1.411346 2.446783 0.000000 11.957970 1.844586 3.512563 6.091190 4.395482 4.618980 5.314371 5.517482 2.907936 7.410668 8.276984 8.149907 9.618520 9.515054 0.000000 1.828064 9.742384 7.149166 4.263559 6.541108 6.528751 5.179347 5.156885 8.560956 2.847175 2.432561 2.432849 1.408592 1.404946 10.165907 0.000000 13.334007 2.796828 4.904141 7.505368 5.752828 5.976416 6.695767 6.905301 4.130338 8.815769 9.667622 9.532566 11.003657 10.891189 1.416309 11.552227 0.000000 11.095850 2.860728 3.296257 5.461447 4.314493 4.137686 4.881813 4.741815 3.225321 6.683328 7.676157 7.241276 8.946185 8.581859 1.416181 9.339683 2.457502 0.000000 13.880083 4.124683 5.853961 8.261250 6.793205 6.772063 7.548685 7.544998 5.253588 9.498611 10.430445 10.063725 11.709742 11.390763 2.447017 12.140385 1.413604 2.832496 0.000000 11.761901 4.166529 4.594732 6.471421 5.634965 5.222234 6.011160 5.639441 4.572598 7.573722 8.631208 7.939445 9.816708 9.220750 2.443765 10.072722 2.826846 1.413863 2.445041 0.000000 13.155488 4.672965 5.732267 7.817116 6.749889 6.456574 7.261404 7.003340 5.438105 8.952214 9.971576 9.351291 11.175623 10.632462 2.829646 11.467912 2.453354 2.456774 1.414619 1.414645 0.000000 8.372858 3.893429 2.154161 2.803534 1.118683 2.743133 2.181127 3.333463 2.811446 3.976719 4.341094 5.215427 5.717834 6.408965 5.194698 6.609053 6.504932 5.256997 7.634778 6.608914 7.685100 0.000000 9.065359 2.843238 2.105342 3.438949 1.105073 3.387159 2.170230 3.888428 2.652938 4.641040 4.999521 5.872500 6.382939 7.092728 4.023862 7.298699 5.279433 4.177751 6.387535 5.521008 6.495878 1.804530 0.000000 9.038152 4.334552 2.118602 3.427550 3.393817 1.106003 3.875618 2.168357 2.656760 4.626745 5.866089 4.971698 7.076707 6.355027 4.447031 7.273664 5.703819 3.870022 6.361081 4.782617 5.971951 3.752599 4.208439 0.000000 8.352930 4.658309 2.160308 2.792328 2.746350 1.118165 3.323711 2.173676 2.813632 3.964096 4.958433 4.604499 6.195404 5.914289 5.399821 6.590099 6.718924 5.108193 7.619201 6.243930 7.417937 2.573738 3.752330 1.800792 0.000000 7.229139 4.584726 2.752149 2.138143 2.165709 3.326489 1.113883 2.780484 4.063657 2.984887 3.550496 4.012159 4.810807 5.168211 4.931112 5.486846 6.267464 4.336318 6.977947 5.328229 6.583198 3.091931 2.447001 4.122780 4.033320 0.000000 6.652385 5.279564 3.415944 2.129851 2.160844 3.870669 1.100295 3.410577 4.614626 2.670344 2.594596 4.056704 3.923900 5.017729 6.131193 4.953835 7.468570 5.812342 8.374504 6.951964 8.156031 2.465070 2.515812 4.909242 4.114689 1.788221 0.000000 6.624283 6.213586 3.420024 2.113534 3.864415 2.151655 3.405450 1.103458 4.605232 2.652998 4.022089 2.601103 4.978825 3.918852 6.433334 4.925873 7.791697 5.621551 8.378977 6.415356 7.777101 4.090034 4.906043 2.509307 2.417773 3.798367 4.223454 0.000000 7.194197 5.308766 2.800561 2.148846 3.380538 2.177610 2.816303 1.115432 4.101110 2.975736 4.310340 3.144772 5.385255 4.509911 5.195367 5.456093 6.535374 4.193881 6.998287 4.893396 6.296608 4.075748 4.179844 2.441824 3.089996 2.675466 3.820995 1.798208 0.000000 10.638025 2.405158 2.169392 4.665013 2.711514 2.947296 4.185736 4.351992 1.114191 6.041838 6.742957 7.005414 8.127749 8.348272 3.800417 8.831249 4.882257 4.303685 6.108362 5.651690 6.435710 2.604570 2.894855 3.276242 2.869328 4.674812 4.827160 5.041245 4.861428 0.000000 10.858584 2.467532 2.107001 4.828902 3.406663 2.591194 4.577169 4.014892 1.102335 6.221850 7.216270 6.904602 8.569272 8.310290 2.897190 9.040706 3.989859 3.091182 4.959146 4.260425 5.073365 3.746661 3.698734 2.306389 2.987222 4.760768 5.492085 4.656429 4.203085 1.806973 0.000000 4.954576 7.203790 5.043321 2.724637 3.913645 5.017127 2.763728 4.188860 6.297515 2.197095 1.093837 3.444958 2.150832 3.914534 8.057495 3.411810 9.422606 7.626271 10.288641 8.687601 9.966478 3.832847 4.448328 6.060450 5.003884 3.426050 2.007146 4.579084 4.744792 6.379271 7.087028 0.000000 4.954083 7.753214 5.018558 2.748487 5.128198 4.041999 4.077957 2.565005 6.374587 2.198759 3.445969 1.093055 3.914170 2.151388 7.810120 3.409332 9.159315 6.804496 9.593314 7.388557 8.800452 5.460207 6.061121 4.419693 4.389262 4.218528 4.623226 2.064700 2.625280 6.884104 6.518949 4.371854 0.000000 2.935210 9.625825 7.339072 4.647117 6.337680 7.065437 5.055820 5.943078 8.662999 3.463864 2.173621 3.916200 1.094161 3.437821 10.341900 2.177540 11.709993 9.749795 12.464158 10.659580 11.989901 6.253351 6.889826 8.012115 7.022296 5.494322 4.391453 6.004421 6.380339 8.770670 9.365179 2.471044 5.008278 0.000000 2.935275 10.046568 7.322078 4.660078 7.147149 6.406186 5.880603 4.939550 8.715633 3.464841 3.915607 2.176383 3.438473 1.094194 10.165047 2.174388 11.515744 9.143348 11.920462 9.660660 11.069965 7.348487 8.024722 6.856189 6.582723 6.035987 6.050063 4.398107 5.029343 9.132463 8.941407 5.008691 2.470543 4.341925 0.000000 14.049090 2.898445 5.424591 8.135314 6.155218 6.571253 7.245794 7.619219 4.448019 9.479945 10.252159 10.290659 11.617254 11.657044 2.180577 12.252883 1.095422 3.448283 2.182472 3.922121 3.447057 6.784673 5.582754 6.359539 7.189655 6.915829 7.936482 8.512812 7.363547 4.989319 4.386289 9.912369 9.973290 12.270165 12.331599 0.000000 10.022853 2.993009 2.465375 4.384270 3.484638 3.216925 3.896731 3.675112 2.831890 5.594346 6.618328 6.154078 7.881541 7.501557 2.172631 8.258506 3.443217 1.095550 3.927657 2.193462 3.456300 4.466253 3.541690 3.086772 4.251689 3.378939 4.882048 4.590149 3.131394 3.936960 2.842236 6.619594 5.745039 8.708424 8.084532 4.343272 0.000000 14.962198 4.969524 6.899710 9.348930 7.814637 7.827759 8.607332 8.634537 6.207176 10.589756 11.505191 11.157349 12.786235 12.480768 3.437623 13.227462 2.173408 3.928276 1.095794 3.440636 2.181915 8.626038 7.354901 7.391060 8.643028 8.033752 9.405468 9.457966 8.089049 6.988919 5.890407 11.339155 10.679248 13.526184 13.002216 2.506472 5.023366 0.000000 11.280256 5.033444 4.923322 6.365619 5.956794 5.316670 6.083018 5.468752 5.165051 7.328223 8.447670 7.515395 9.539077 8.730657 3.435142 9.657513 3.923032 2.173114 3.439758 1.096196 2.180303 6.960840 5.978507 4.838379 6.392657 5.330327 7.047791 6.151252 4.575473 6.273532 4.827523 8.632961 6.890577 10.426515 9.073515 5.018306 2.522229 4.349124 0.000000 13.747940 5.768385 6.715861 8.642854 7.747242 7.339285 8.155163 7.781208 6.484458 9.705942 10.756510 9.994174 11.904931 11.227707 3.925218 12.112580 3.445825 3.449033 2.181419 2.182553 1.095572 8.705089 7.520943 6.790682 8.326988 7.416358 9.056502 8.495485 6.988894 7.494118 6.062483 10.814351 9.386857 12.739846 11.587888 4.352383 4.363810 2.515983 2.514892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7084860 0.0803470 0.0761375</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= 244 244 244 244 244 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14878 NPrTT= 73649 LenC2= 12026 LenP2D= 37190.</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= 264 RedAO= T EigKep= 6.50D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.25795810010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.35293278290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094974682801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.56106589493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208133112033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.55953556440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001530330525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57127002915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011734464751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57531283724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004042808082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57536059383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047756589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537280563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012211800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537414637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001340747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537420360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537432236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537471269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000390334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537472573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537472650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537472664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57537472670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-1625.57537473</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">1.619997849132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.384544731170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.357850542953e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.64723778e-01 1.87518675e-01 7.03733743e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045956422 -0.012856051 -0.005564257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011545230 0.037809607 -0.027849388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013804868 0.015570946 0.011456340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010496251 -0.013529046 -0.002474241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004854092 -0.010807540 -0.006418453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002983571 -0.010536791 -0.000856379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004870535 0.010344686 0.000857640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005827284 0.009790369 0.003598419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007816788 -0.009041610 0.010154490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009652637 0.009177101 0.002837564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246797 0.001774438 -0.002388873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005565903 0.000264775 0.003270410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002421414 -0.000124913 -0.005631161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729380 -0.002657574 0.004911046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293013 -0.003761136 0.005427278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021842177 0.006514026 0.002608662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010616984 0.000582059 -0.000174990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012317186 -0.009709446 0.001292425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009518115 -0.001494996 -0.000393680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005027138 -0.006182180 0.002463475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005302391 -0.010606718 0.002575635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001369004 0.001470960 0.003557484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001158845 -0.001065758 0.005467088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000496412 0.000523349 -0.003185915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001569528 0.002226794 -0.001676365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055173 0.000028520 0.001515556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006920584 -0.000481862 0.007251475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007518835 0.002739058 -0.005949220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449982 0.000595095 -0.001360783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002036012 0.000209822 -0.001559669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003336792 -0.001362376 -0.003910805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002294596 -0.000443290 -0.002161762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002445896 -0.001356537 0.001690216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390384 -0.000024181 -0.002069870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612408 -0.000989664 0.001674991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000091847 0.003502361 -0.000230561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538408 0.002779358 -0.000598192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004915730 -0.000344186 0.000358088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003073628 -0.004110903 0.000567084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002146799 -0.004416564 0.000919195</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045956422</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008348857</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59368821758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59381684249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128624919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59381574853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001093968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59386933269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053584163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59386922215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59386962114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000398989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59387000392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59387001576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59387001705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59387001719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59387001711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000074</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">-1625.59387002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.619221244004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.329692966639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.330767802805e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353256.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      230886 IEndB=      230886 NGot=   939524096 MDV=   327475521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475521 LenY=   327405384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-100.693018 -88.086385 -14.024131 -14.013560 -9.961695 -9.953972 -9.953685 -9.942365 -9.941125 -9.939661 -9.938387 -9.932754 -9.916465 -9.916215 -9.911319 -9.911148 -9.910993 -9.910700 -9.910468 -9.908478 -9.906198 -9.172034 -7.687575 -6.997731 -6.984008 -6.983874 -5.710863 -5.705851 -5.696825 -0.886940 -0.853811 -0.797983 -0.783230 -0.751178 -0.722389 -0.714257 -0.687856 -0.685426 -0.678011 -0.658666 -0.623836 -0.606421 -0.580118 -0.554773 -0.549079 -0.544278 -0.524741 -0.510520 -0.493185 -0.463276 -0.446075 -0.441943 -0.436729 -0.432480 -0.416801 -0.414121 -0.406668 -0.403785 -0.399628 -0.392363 -0.389042 -0.378607 -0.375511 -0.360160 -0.355173 -0.342350 -0.338349 -0.336611 -0.329854 -0.326800 -0.324407 -0.314261 -0.307166 -0.305893 -0.290542 -0.279590 -0.260078 -0.247272 -0.238826 -0.233902 -0.229595 -0.193012 -0.188335 -0.170970 -0.045797 -0.044504 -0.041650 -0.030148 -0.006271 0.005993 0.020580 0.064516 0.067032 0.083192 0.085906 0.089258 0.097130 0.097500 0.109664 0.116329 0.123257 0.125092 0.126174 0.129164 0.133291 0.137672 0.143331 0.148464 0.152259 0.153760 0.159821 0.161517 0.166397 0.178300 0.181626 0.186771 0.194898 0.198491 0.206252 0.212902 0.216725 0.220624 0.228102 0.249450 0.254268 0.258936 0.265265 0.277113 0.279947 0.281055 0.288515 0.295397 0.306566 0.311561 0.315364 0.323335 0.331995 0.334523 0.336368 0.343891 0.347857 0.354786 0.355419 0.360135 0.362423 0.366412 0.377122 0.382979 0.384479 0.389194 0.391258 0.398877 0.401291 0.405935 0.407080 0.413825 0.418386 0.421769 0.430004 0.432371 0.434680 0.438830 0.453241 0.457436 0.458541 0.471684 0.476697 0.499364 0.501920 0.515820 0.528363 0.546419 0.560347 0.576785 0.586244 0.596395 0.599156 0.613811 0.617372 0.623102 0.630843 0.644308 0.654359 0.683456 0.688230 0.694090 0.698189 0.711808 0.741297 0.750062 0.775284 0.787216 0.799130 0.810713 0.832116 0.861588 0.865912 0.886532 0.905416 0.915835 0.925986 0.929081 0.941922 0.960497 0.963558 0.974694 0.992496 1.008251 1.011653 1.025024 1.028940 1.035305 1.055603 1.062386 1.076871 1.100885 1.116886 1.128578 1.140392 1.148712 1.160546 1.180993 1.190185 1.205643 1.223918 1.259507 1.269273 1.284921 1.338750 1.357599 1.453335 1.471573 1.502134 1.545545 1.566843 5.148127 5.165349 5.261882 5.884774 5.915606 5.919419 7.482572 8.814234 22.278348 22.286853 22.485390 22.530018 22.535893 22.548113 22.550668 22.563771 22.566325 22.611590 22.626794 22.636813 22.662311 22.665139 22.693557 22.770326 22.773551 31.510700 31.560150 191.736991 217.715646</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11559.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T11:41:29.000+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="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.029613 0.232699 -0.080412 -0.172508 -0.347635 -0.372168 -0.384430 -0.382060 -0.678206 0.525554 -0.356002 -0.356283 -0.235571 -0.236071 -0.197379 -0.169226 -0.292690 -0.193133 -0.211129 -0.231943 -0.240185 0.202379 0.234104 0.212638 0.207168 0.222270 0.202053 0.200505 0.219222 0.256367 0.274164 0.216827 0.215563 0.249833 0.249497 0.259573 0.288887 0.233407 0.231739 0.232195</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  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">18  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">19  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">20  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">21  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">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">0.74383 1.22403 0.97447 1.01055 1.08563 0.92862 1.78350 1.80134 1.80282 0.22889 0.22789 0.22754 0.67735 0.90033 0.92159 0.60625 0.95705 0.97502 0.74105 1.22733 0.97810 1.00745 1.07640 0.86044 1.79902 1.79583 1.80033 0.21075 0.21132 0.21117 0.70739 0.66660 0.71664 0.60534 0.51136 0.68413 1.15938 0.83092 0.82958 0.72796 0.91907 1.18475 0.91555 0.05700 0.37472 0.06450 1.15916 0.83109 0.81154 0.74490 0.93223 1.20747 0.93426 0.07544 0.40997 0.07211 1.17431 0.81418 0.73115 0.62530 0.88765 0.89956 0.85241 0.08118 0.15889 0.11595 1.17433 0.81416 0.73064 0.64085 0.86699 0.92167 0.84303 0.09771 0.17522 0.11479 1.17430 0.81416 0.73193 0.64255 0.87108 0.93016 0.83964 0.08476 0.18059 0.11424 1.17429 0.81418 0.73062 0.64469 0.89130 0.91309 0.83935 0.09965 0.17665 0.11078 1.17439 0.81419 0.72268 0.79794 0.79976 0.91381 0.89126 0.10672 0.22917 0.21632 1.17441 0.81411 0.76667 0.30371 0.83304 0.82960 0.90488 -0.07303 0.04934 -0.08831 1.17433 0.81413 0.74807 0.52987 0.89865 0.84005 0.89059 0.09397 0.22574 0.14942 1.17432 0.81413 0.74669 0.53784 0.90840 0.82938 0.89496 0.04598 0.21065 0.19901 1.17439 0.81408 0.75314 0.52476 0.90965 0.81535 0.88937 0.05130 0.14926 0.13907 1.17438 0.81406 0.75196 0.53376 0.90479 0.82942 0.88089 0.03420 0.20722 0.08948 1.17447 0.81402 0.74596 0.62037 0.91813 0.83927 0.80216 0.00833 0.04398 0.20734 1.17446 0.81404 0.74532 0.64756 0.74861 0.87445 0.92103 -0.02171 0.15967 0.05525 1.17440 0.81410 0.75443 0.53257 0.90637 0.91570 0.78637 0.03923 0.11675 0.23647 1.17439 0.81407 0.75451 0.53348 0.95577 0.87825 0.77962 0.20568 -0.09499 0.18992 1.17443 0.81417 0.75751 0.51203 0.93686 0.88908 0.77410 0.15082 -0.00702 0.20797 1.17443 0.81414 0.75582 0.52421 0.91963 0.90483 0.77651 0.01462 0.10965 0.23787 1.17442 0.81420 0.75560 0.52258 0.91083 0.91189 0.78099 0.00390 0.13943 0.22596 0.50969 0.29566 0.51060 0.25497 0.51432 0.26931 0.51004 0.28604 0.51021 0.26643 0.51712 0.27310 0.51488 0.26638 0.51034 0.27913 0.50847 0.23916 0.51042 0.21647 0.51683 0.25924 0.51781 0.24588 0.51232 0.23820 0.51245 0.23901 0.51414 0.23689 0.50871 0.20387 0.51568 0.25559 0.51599 0.25828 0.51570 0.25507</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="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.076688 0.189352 -0.063424 -0.178169 -0.340578 -0.379387 -0.383424 -0.394604 -0.666234 0.485581 -0.364825 -0.361344 -0.220385 -0.220167 -0.174032 -0.118691 -0.276386 -0.190695 -0.209953 -0.231710 -0.239811 0.194649 0.234426 0.216370 0.203925 0.223352 0.209775 0.218744 0.210534 0.252371 0.273104 0.223925 0.236304 0.249482 0.248533 0.248970 0.287415 0.228736 0.225727 0.229231</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10156560e+00 2.89065715e-01 6.87144203e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7999 0.7347 1.7465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3808</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.0810 -134.8563 -133.7560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5361 -1.7244 -5.4150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.5165 10.7081 11.8085 7.5361 -1.7244 -5.4150</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-365.1548 -39.1858 28.5955 -43.7435 -19.1302 24.3560 9.4450 -2.5161 23.6158 -18.0805</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16533.0880 -1470.3797 -762.4964 556.1934 474.4637 233.4515 87.5528 344.8746 105.2865 -2843.0012 -2739.4282 -378.7130 -113.6522 84.1565 51.2031</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">-1625.59387</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.7405002,7.9612047,8.7792955,5.6029299,-1.2820793,-4.0259495</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H19Cl1N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1015656 0.2890657 0.6871442</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="7.5264481"
                        y3="-1.04222761"
                        z3="-0.62868654">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000003434 -0.000006072 -0.000003011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000078753 -0.000009626 -0.000045052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000048677 0.000093899 0.000010419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000092741 0.000008713 0.000036708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022665 0.000004435 0.000055614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005592 -0.000006721 -0.000049761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000088670 -0.000023615 -0.000073488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000048156 -0.000065717 0.000036340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000138934 -0.000039826 0.000034227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021919 -0.000018296 -0.000009949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000066609 -0.000007915 0.000020643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000074564 0.000045051 -0.000020889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000035470 0.000014065 -0.000039348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000038515 -0.000035943 0.000026206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000073219 0.000017623 0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025340 -0.000000848 -0.000007435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037978 0.000046310 -0.000019501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033308 0.000068075 -0.000006722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000023393 -0.000002448 -0.000010709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000014043 -0.000046589 0.000012056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000014197 -0.000022267 0.000007862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004213 -0.000018954 -0.000001259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007983 0.000001641 -0.000018414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000614 -0.000011789 0.000029442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016064 -0.000025791 0.000010815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000028050 0.000022848 0.000013677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003114 0.000017782 -0.000004334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011608 0.000010130 0.000022109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000020392 0.000028856 -0.000013956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000021602 -0.000021158 0.000001525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011428 0.000001388 0.000017705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002368 0.000024688 -0.000015586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010274 -0.000018021 0.000021752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000009950 0.000007457 -0.000001817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000007258 -0.000002933 -0.000004319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003778 -0.000001251 0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000012819 -0.000018424 -0.000008221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000010617 0.000001076 -0.000001377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000006970 -0.000006866 -0.000004156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002666 -0.000002968 -0.000006855</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.69548124"
                        y3="1.71252689"
                        z3="-0.74957281"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.09576741"
                        y3="1.27901041"
                        z3="0.29846669"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.69794409"
                        y3="0.60932692"
                        z3="0.00957861"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34500105"
                        y3="1.7062821"
                        z3="-0.90366592"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20655921"
                        y3="1.21818024"
                        z3="1.48413114"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.81164118"
                        y3="0.73290305"
                        z3="-1.17357468"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96342953"
                        y3="0.24712364"
                        z3="1.23602213"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32528632"
                        y3="2.03933379"
                        z3="0.53202252"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.04136425"
                        y3="0.18802784"
                        z3="-0.15083082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.81839599"
                        y3="0.62642989"
                        z3="-1.26816374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.68731944"
                        y3="-0.64991312"
                        z3="0.80979367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1679602"
                        y3="0.25399347"
                        z3="-1.41610545"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.04347619"
                        y3="-1.01556472"
                        z3="0.67182952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.36867813"
                        y3="0.09452523"
                        z3="-0.17392268"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.77245706"
                        y3="-0.56270835"
                        z3="-0.44054716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.76905132"
                        y3="-0.099238"
                        z3="-0.25961255"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.53002371"
                        y3="-0.9435335"
                        z3="0.30006202"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.32979658"
                        y3="-1.33730235"
                        z3="0.12902347"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.10475964"
                        y3="-2.16911847"
                        z3="0.70826351"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.50175699"
                        y3="-2.37374214"
                        z3="0.62023527"/>
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                        id="a22"
                        x3="0.05919869"
                        y3="2.74217282"
                        z3="-0.78117187"/>
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                        id="a23"
                        x3="-1.03919017"
                        y3="1.70055453"
                        z3="-1.76346558"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7906162"
                        y3="0.86151922"
                        z3="2.35298789"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.21129061"
                        y3="2.2244484"
                        z3="1.73536495"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.3849572"
                        y3="-0.26211499"
                        z3="-1.43551977"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.38559582"
                        y3="1.0903365"
                        z3="-2.04159961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.64488975"
                        y3="0.31227825"
                        z3="2.10146166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56776555"
                        y3="-0.79427504"
                        z3="1.18010684"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.19206101"
                        y3="3.14353709"
                        z3="0.46563215"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73533085"
                        y3="1.78221418"
                        z3="1.52242413"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.38267634"
                        y3="1.29000203"
                        z3="-2.0206933"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.13534166"
                        y3="-1.04825673"
                        z3="1.6650194"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.7443131"
                        y3="0.60905402"
                        z3="-2.2757208"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.51625932"
                        y3="-1.66007159"
                        z3="1.41905544"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.41263287"
                        y3="0.71242326"
                        z3="-0.615924"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44680622"
                        y3="-0.78292757"
                        z3="0.33284112"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.41340947"
                        y3="-1.48431052"
                        z3="0.05876594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.45568218"
                        y3="-2.97067321"
                        z3="1.07955151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.94023249"
                        y3="-3.32942887"
                        z3="0.92793571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.7132999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232255</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H19ClN2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.52645"
                        y3="-1.04223"
                        z3="-0.62869"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.69548"
                        y3="1.71253"
                        z3="-0.74957"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.09577"
                        y3="1.27901"
                        z3="0.29847"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.69794"
                        y3="0.60933"
                        z3="0.00958"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3450"
                        y3="1.70628"
                        z3="-0.90367"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20656"
                        y3="1.21818"
                        z3="1.48413"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.81164"
                        y3="0.7329"
                        z3="-1.17358"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.96343"
                        y3="0.24712"
                        z3="1.23602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32529"
                        y3="2.03933"
                        z3="0.53202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.04136"
                        y3="0.18803"
                        z3="-0.15083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.8184"
                        y3="0.62643"
                        z3="-1.26816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.68732"
                        y3="-0.64991"
                        z3="0.80979"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.16796"
                        y3="0.25399"
                        z3="-1.41611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.04348"
                        y3="-1.01557"
                        z3="0.67183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.36868"
                        y3="0.09453"
                        z3="-0.17392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.77246"
                        y3="-0.56271"
                        z3="-0.44055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.76905"
                        y3="-0.09924"
                        z3="-0.25961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.53002"
                        y3="-0.94353"
                        z3="0.30006"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.3298"
                        y3="-1.3373"
                        z3="0.12902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.10476"
                        y3="-2.16912"
                        z3="0.70826"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.50176"
                        y3="-2.37374"
                        z3="0.62024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0592"
                        y3="2.74217"
                        z3="-0.78117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.03919"
                        y3="1.70056"
                        z3="-1.76347"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.79062"
                        y3="0.86152"
                        z3="2.35299"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.21129"
                        y3="2.22445"
                        z3="1.73537"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.38496"
                        y3="-0.26212"
                        z3="-1.43552"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.3856"
                        y3="1.09034"
                        z3="-2.0416"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.64489"
                        y3="0.31228"
                        z3="2.10146"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.56777"
                        y3="-0.79428"
                        z3="1.18011"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.19206"
                        y3="3.14354"
                        z3="0.46563"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73533"
                        y3="1.78221"
                        z3="1.52242"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.38268"
                        y3="1.2900"
                        z3="-2.02069"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.13534"
                        y3="-1.04826"
                        z3="1.66502"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.74431"
                        y3="0.60905"
                        z3="-2.27572"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.51626"
                        y3="-1.66007"
                        z3="1.41906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.41263"
                        y3="0.71242"
                        z3="-0.61592"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.44681"
                        y3="-0.78293"
                        z3="0.33284"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.41341"
                        y3="-1.48431"
                        z3="0.05877"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.45568"
                        y3="-2.97067"
                        z3="1.07955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.94023"
                        y3="-3.32943"
                        z3="0.92794"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C17H19ClN2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.7132999999998</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/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/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-20936.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=000232255-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232255</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000205 0.000056 0.085063 0.027206</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">-8.797255e-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">1754.1100504350</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="7.526448"
                                 y3="-1.042228"
                                 z3="-0.628687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.695481"
                                 y3="1.712527"
                                 z3="-0.749573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.095767"
                                 y3="1.27901"
                                 z3="0.298467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.697944"
                                 y3="0.609327"
                                 z3="0.009579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.345001"
                                 y3="1.706282"
                                 z3="-0.903666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.206559"
                                 y3="1.21818"
                                 z3="1.484131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.811641"
                                 y3="0.732903"
                                 z3="-1.173575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.96343"
                                 y3="0.247124"
                                 z3="1.236022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.325286"
                                 y3="2.039334"
                                 z3="0.532023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.041364"
                                 y3="0.188028"
                                 z3="-0.150831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.818396"
                                 y3="0.62643"
                                 z3="-1.268164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.687319"
                                 y3="-0.649913"
                                 z3="0.809794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.16796"
                                 y3="0.253993"
                                 z3="-1.416105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.043476"
                                 y3="-1.015565"
                                 z3="0.67183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.368678"
                                 y3="0.094525"
                                 z3="-0.173923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.772457"
                                 y3="-0.562708"
                                 z3="-0.440547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.769051"
                                 y3="-0.099238"
                                 z3="-0.259613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.530024"
                                 y3="-0.943533"
                                 z3="0.300062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.329797"
                                 y3="-1.337302"
                                 z3="0.129023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.10476"
                                 y3="-2.169118"
                                 z3="0.708264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.501757"
                                 y3="-2.373742"
                                 z3="0.620235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.059199"
                                 y3="2.742173"
                                 z3="-0.781172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.03919"
                                 y3="1.700555"
                                 z3="-1.763466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.790616"
                                 y3="0.861519"
                                 z3="2.352988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.211291"
                                 y3="2.224448"
                                 z3="1.735365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.384957"
                                 y3="-0.262115"
                                 z3="-1.43552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.385596"
                                 y3="1.090336"
                                 z3="-2.0416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.64489"
                                 y3="0.312278"
                                 z3="2.101462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.567766"
                                 y3="-0.794275"
                                 z3="1.180107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.192061"
                                 y3="3.143537"
                                 z3="0.465632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.735331"
                                 y3="1.782214"
                                 z3="1.522424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.382676"
                                 y3="1.290002"
                                 z3="-2.020693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.135342"
                                 y3="-1.048257"
                                 z3="1.665019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.744313"
                                 y3="0.609054"
                                 z3="-2.275721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.516259"
                                 y3="-1.660072"
                                 z3="1.419055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.412633"
                                 y3="0.712423"
                                 z3="-0.615924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.446806"
                                 y3="-0.782928"
                                 z3="0.332841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.413409"
                                 y3="-1.484311"
                                 z3="0.058766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.455682"
                                 y3="-2.970673"
                                 z3="1.079552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.940232"
                                 y3="-3.329429"
                                 z3="0.927936">
                              <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 a15" 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 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H19ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.7132999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 11.555734 0.000000 8.977213 2.836342 0.000000 6.091509 5.557193 2.887344 0.000000 8.342040 3.354027 1.480316 2.492178 0.000000 8.329036 4.172097 1.483304 2.484379 2.441103 0.000000 6.966823 4.631802 2.470495 1.483461 1.535623 2.887148 0.000000 6.943542 5.272139 2.486783 1.474742 2.901620 1.540578 2.462758 0.000000 10.387489 1.904396 1.464363 4.301656 2.468533 2.463698 3.802123 3.810943 0.000000 4.675238 6.933085 4.302088 1.417040 3.786730 3.779328 2.512879 2.498932 5.717915 0.000000 4.116188 7.609658 5.198961 2.475729 4.316574 4.911778 3.010126 3.816497 6.556051 1.429828 0.000000 4.118501 7.906863 5.182674 2.486693 4.974656 4.371131 3.757054 2.899296 6.592467 1.429057 2.442159 0.000000 2.804047 9.007340 6.574549 3.768269 5.724026 6.182757 4.389270 4.971106 7.945526 2.475415 1.407806 2.822051 0.000000 2.803071 9.264569 6.564661 3.777755 6.239096 5.763013 4.936708 4.308071 7.978133 2.476663 2.821444 1.411346 2.446783 0.000000 11.957970 1.844586 3.512564 6.091190 4.395482 4.618980 5.314371 5.517482 2.907936 7.410668 8.276984 8.149906 9.618519 9.515053 0.000000 1.828065 9.742384 7.149166 4.263559 6.541107 6.528750 5.179347 5.156884 8.560955 2.847176 2.432561 2.432850 1.408592 1.404947 10.165907 0.000000 13.334007 2.796828 4.904142 7.505368 5.752828 5.976416 6.695767 6.905302 4.130338 8.815768 9.667622 9.532566 11.003656 10.891188 1.416309 11.552227 0.000000 11.095850 2.860728 3.296257 5.461447 4.314493 4.137686 4.881813 4.741815 3.225321 6.683328 7.676157 7.241276 8.946185 8.581859 1.416180 9.339683 2.457501 0.000000 13.880084 4.124683 5.853962 8.261250 6.793205 6.772064 7.548685 7.544999 5.253588 9.498611 10.430446 10.063725 11.709742 11.390763 2.447017 12.140385 1.413604 2.832497 0.000000 11.761901 4.166529 4.594732 6.471421 5.634965 5.222234 6.011160 5.639442 4.572598 7.573722 8.631208 7.939445 9.816708 9.220750 2.443765 10.072722 2.826845 1.413863 2.445041 0.000000 13.155488 4.672965 5.732267 7.817116 6.749889 6.456574 7.261404 7.003340 5.438105 8.952213 9.971576 9.351291 11.175622 10.632462 2.829646 11.467912 2.453354 2.456774 1.414619 1.414645 0.000000 8.372858 3.893429 2.154162 2.803534 1.118683 2.743133 2.181127 3.333463 2.811447 3.976719 4.341093 5.215427 5.717833 6.408965 5.194698 6.609053 6.504932 5.256997 7.634778 6.608915 7.685100 0.000000 9.065359 2.843238 2.105343 3.438949 1.105073 3.387159 2.170230 3.888429 2.652939 4.641040 4.999521 5.872500 6.382939 7.092729 4.023863 7.298699 5.279433 4.177751 6.387536 5.521009 6.495878 1.804530 0.000000 9.038152 4.334552 2.118602 3.427550 3.393817 1.106003 3.875618 2.168357 2.656760 4.626745 5.866089 4.971698 7.076707 6.355027 4.447031 7.273664 5.703819 3.870022 6.361082 4.782617 5.971951 3.752600 4.208440 0.000000 8.352930 4.658310 2.160308 2.792327 2.746351 1.118165 3.323712 2.173676 2.813631 3.964096 4.958433 4.604498 6.195403 5.914288 5.399821 6.590099 6.718924 5.108193 7.619201 6.243929 7.417937 2.573738 3.752331 1.800792 0.000000 7.229139 4.584726 2.752148 2.138143 2.165709 3.326489 1.113883 2.780484 4.063657 2.984887 3.550496 4.012159 4.810807 5.168212 4.931112 5.486846 6.267464 4.336318 6.977947 5.328229 6.583198 3.091931 2.447002 4.122780 4.033320 0.000000 6.652384 5.279564 3.415944 2.129851 2.160845 3.870669 1.100295 3.410577 4.614627 2.670344 2.594596 4.056703 3.923900 5.017729 6.131193 4.953834 7.468570 5.812342 8.374504 6.951964 8.156030 2.465071 2.515813 4.909242 4.114689 1.788221 0.000000 6.624283 6.213587 3.420024 2.113534 3.864416 2.151655 3.405451 1.103458 4.605232 2.652999 4.022089 2.601102 4.978825 3.918852 6.433335 4.925872 7.791697 5.621551 8.378977 6.415357 7.777101 4.090035 4.906044 2.509307 2.417773 3.798368 4.223455 0.000000 7.194197 5.308766 2.800561 2.148845 3.380538 2.177610 2.816304 1.115432 4.101110 2.975736 4.310340 3.144771 5.385255 4.509911 5.195367 5.456093 6.535374 4.193881 6.998288 4.893396 6.296609 4.075748 4.179845 2.441824 3.089996 2.675466 3.820995 1.798208 0.000000 10.638025 2.405158 2.169393 4.665013 2.711514 2.947297 4.185735 4.351992 1.114191 6.041837 6.742957 7.005414 8.127749 8.348272 3.800417 8.831249 4.882256 4.303684 6.108362 5.651689 6.435710 2.604570 2.894855 3.276243 2.869329 4.674812 4.827160 5.041246 4.861428 0.000000 10.858585 2.467532 2.107001 4.828902 3.406663 2.591194 4.577169 4.014892 1.102335 6.221850 7.216270 6.904601 8.569272 8.310290 2.897190 9.040706 3.989859 3.091181 4.959146 4.260424 5.073365 3.746662 3.698734 2.306389 2.987222 4.760768 5.492085 4.656429 4.203085 1.806973 0.000000 4.954576 7.203789 5.043320 2.724637 3.913645 5.017126 2.763727 4.188859 6.297514 2.197095 1.093837 3.444958 2.150832 3.914534 8.057494 3.411810 9.422606 7.626271 10.288641 8.687601 9.966477 3.832846 4.448328 6.060450 5.003883 3.426049 2.007145 4.579084 4.744792 6.379271 7.087028 0.000000 4.954083 7.753214 5.018558 2.748487 5.128198 4.041999 4.077957 2.565005 6.374587 2.198760 3.445969 1.093054 3.914169 2.151388 7.810120 3.409332 9.159315 6.804497 9.593315 7.388558 8.800452 5.460207 6.061122 4.419694 4.389262 4.218528 4.623226 2.064700 2.625280 6.884104 6.518949 4.371853 0.000000 2.935210 9.625824 7.339072 4.647117 6.337680 7.065437 5.055820 5.943078 8.662999 3.463864 2.173621 3.916200 1.094162 3.437821 10.341899 2.177540 11.709992 9.749795 12.464158 10.659580 11.989901 6.253351 6.889825 8.012115 7.022296 5.494322 4.391453 6.004421 6.380338 8.770670 9.365179 2.471044 5.008277 0.000000 2.935275 10.046568 7.322077 4.660078 7.147149 6.406186 5.880603 4.939550 8.715633 3.464841 3.915607 2.176383 3.438472 1.094193 10.165046 2.174388 11.515744 9.143348 11.920462 9.660660 11.069965 7.348487 8.024722 6.856189 6.582722 6.035987 6.050062 4.398107 5.029342 9.132463 8.941407 5.008690 2.470543 4.341925 0.000000 14.049090 2.898445 5.424592 8.135315 6.155218 6.571254 7.245794 7.619220 4.448020 9.479945 10.252159 10.290659 11.617254 11.657044 2.180577 12.252883 1.095422 3.448283 2.182471 3.922121 3.447057 6.784674 5.582754 6.359540 7.189656 6.915829 7.936482 8.512813 7.363548 4.989319 4.386289 9.912369 9.973290 12.270165 12.331599 0.000000 10.022852 2.993009 2.465375 4.384270 3.484638 3.216925 3.896731 3.675113 2.831890 5.594346 6.618328 6.154077 7.881540 7.501557 2.172631 8.258505 3.443217 1.095550 3.927657 2.193462 3.456300 4.466254 3.541691 3.086773 4.251690 3.378939 4.882048 4.590150 3.131395 3.936960 2.842236 6.619594 5.745039 8.708424 8.084531 4.343272 0.000000 14.962198 4.969524 6.899710 9.348930 7.814637 7.827759 8.607331 8.634537 6.207177 10.589756 11.505191 11.157348 12.786234 12.480767 3.437623 13.227461 2.173409 3.928275 1.095793 3.440635 2.181914 8.626038 7.354901 7.391059 8.643028 8.033752 9.405468 9.457966 8.089049 6.988919 5.890407 11.339154 10.679248 13.526184 13.002215 2.506472 5.023365 0.000000 11.280255 5.033445 4.923322 6.365619 5.956794 5.316669 6.083018 5.468752 5.165051 7.328222 8.447670 7.515395 9.539076 8.730657 3.435142 9.657512 3.923032 2.173115 3.439759 1.096197 2.180303 6.960840 5.978508 4.838379 6.392657 5.330327 7.047791 6.151252 4.575473 6.273532 4.827523 8.632961 6.890577 10.426515 9.073514 5.018306 2.522228 4.349124 0.000000 13.747939 5.768385 6.715861 8.642853 7.747242 7.339285 8.155163 7.781208 6.484458 9.705942 10.756509 9.994173 11.904931 11.227707 3.925218 12.112579 3.445825 3.449033 2.181420 2.182552 1.095572 8.705089 7.520944 6.790682 8.326988 7.416357 9.056502 8.495485 6.988894 7.494118 6.062483 10.814350 9.386857 12.739845 11.587887 4.352383 4.363809 2.515982 2.514892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H19ClN2S</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="-7.349691"
                                 y3="0.830486"
                                 z3="-0.454518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.926011"
                                 y3="-1.697509"
                                 z3="-0.401935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.368757"
                                 y3="-1.019633"
                                 z3="0.620695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.453273"
                                 y3="-0.495967"
                                 z3="0.306575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.573136"
                                 y3="-1.779355"
                                 z3="-0.369833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.53641"
                                 y3="-0.637674"
                                 z3="1.787526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.621951"
                                 y3="-0.937433"
                                 z3="-0.840014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.670887"
                                 y3="0.208011"
                                 z3="1.339605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.628895"
                                 y3="-1.666541"
                                 z3="0.992072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.814124"
                                 y3="-0.155024"
                                 z3="0.106965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.631569"
                                 y3="-0.901782"
                                 z3="-0.797769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.436187"
                                 y3="0.911803"
                                 z3="0.826077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.996587"
                                 y3="-0.604257"
                                 z3="-0.971333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.807116"
                                 y3="1.205556"
                                 z3="0.664339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.580664"
                                 y3="0.025986"
                                 z3="-0.342861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.575941"
                                 y3="0.446971"
                                 z3="-0.234177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.969306"
                                 y3="0.206077"
                                 z3="-0.555394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.737136"
                                 y3="1.14455"
                                 z3="-0.135876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.513291"
                                 y3="1.510803"
                                 z3="-0.562323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.296382"
                                 y3="2.443026"
                                 z3="-0.121304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.681237"
                                 y3="2.632828"
                                 z3="-0.338955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.204449"
                                 y3="-2.743542"
                                 z3="0.061288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.224621"
                                 y3="-2.007888"
                                 z3="-1.232693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.151484"
                                 y3="-0.042141"
                                 z3="2.487717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.159474"
                                 y3="-1.537216"
                                 z3="2.334366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.236396"
                                 y3="-0.051592"
                                 z3="-1.394424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.226876"
                                 y3="-1.533337"
                                 z3="-1.539738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.307728"
                                 y3="0.381312"
                                 z3="2.223924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.307665"
                                 y3="1.1962"
                                 z3="0.971174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.523563"
                                 y3="-2.746091"
                                 z3="1.246821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.078873"
                                 y3="-1.134395"
                                 z3="1.846169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.214257"
                                 y3="-1.745294"
                                 z3="-1.35528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.854966"
                                 y3="1.543033"
                                 z3="1.503202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.603567"
                                 y3="-1.195539"
                                 z3="-1.66354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.261156"
                                 y3="2.028793"
                                 z3="1.224149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.617408"
                                 y3="-0.664648"
                                 z3="-0.702879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.661676"
                                 y3="0.985483"
                                 z3="-0.00055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.587718"
                                 y3="1.646235"
                                 z3="-0.729742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.643798"
                                 y3="3.308222"
                                 z3="0.043674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.107137"
                                 y3="3.642226"
                                 z3="-0.337228">
                              <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 a15" 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 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C17H19ClN2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">299.7132999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7084859 0.0803470 0.0761375</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= 14878 NPrTT= 73649 LenC2= 12026 LenP2D= 37190.</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= 264 RedAO= T EigKep= 6.50D-04 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 239 239 240 240 240 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.28398897137</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.36240876604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078419794671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57428989423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211881128190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.57367882964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000611064590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59262337339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018944543745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59362228810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000998914711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59369127353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068985427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59370603076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014757235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376315615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057125390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376292564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000230514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376338396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376371996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000336004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376374126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376374217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376374230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1625.59376374232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1625.59376374</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">1.619221819873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.329693763600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.330768129549e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=621353692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231322 IEndB=      231322 NGot=   939524096 MDV=   327475085</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327475085 LenY=   327404948</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=621134316.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.67D+02 1.40D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.38D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 8.50D-01 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.16D-03 5.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.61D-07 4.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.70D-11 2.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.24D-15 8.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 579 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 230.80 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">344.234 0.281 206.169 -2.551 17.800 141.994</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">537.995 -13.779 408.154 -7.947 59.793 255.167</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">PT3650.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T11:56:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-100.69301 -88.08637 -14.02412 -14.01355 -9.96168 -9.95397 -9.95368 -9.94237 -9.94112 -9.93965 -9.93838 -9.93275 -9.91646 -9.91622 -9.91132 -9.91115 -9.91099 -9.91070 -9.91046 -9.90848 -9.90619 -9.17203 -7.68756 -6.99773 -6.98400 -6.98387 -5.71085 -5.70584 -5.69681 -0.88693 -0.85381 -0.79798 -0.78323 -0.75117 -0.72238 -0.71426 -0.68785 -0.68543 -0.67801 -0.65867 -0.62383 -0.60643 -0.58012 -0.55477 -0.54908 -0.54428 -0.52474 -0.51052 -0.49317 -0.46328 -0.44607 -0.44194 -0.43673 -0.43248 -0.41680 -0.41412 -0.40667 -0.40378 -0.39963 -0.39236 -0.38905 -0.37861 -0.37551 -0.36016 -0.35518 -0.34235 -0.33835 -0.33661 -0.32986 -0.32681 -0.32441 -0.31426 -0.30717 -0.30589 -0.29054 -0.27958 -0.26008 -0.24726 -0.23883 -0.23390 -0.22959 -0.19300 -0.18834 -0.17097</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.04579 -0.04450 -0.04165 -0.03015 -0.00627 0.00600 0.02058 0.06453 0.06704 0.08320 0.08590 0.08926 0.09713 0.09750 0.10966 0.11633 0.12325 0.12509 0.12617 0.12916 0.13329 0.13767 0.14333 0.14846 0.15226 0.15376 0.15982 0.16151 0.16640 0.17830 0.18163 0.18677 0.19489 0.19849 0.20626 0.21293 0.21672 0.22062 0.22810 0.24945 0.25426 0.25894 0.26526 0.27707 0.27994 0.28106 0.28849 0.29541 0.30657 0.31156 0.31539 0.32334 0.33199 0.33452 0.33637 0.34390 0.34785 0.35479 0.35543 0.36014 0.36243 0.36641 0.37713 0.38297 0.38448 0.38919 0.39127 0.39889 0.40130 0.40594 0.40708 0.41382 0.41840 0.42179 0.43001 0.43238 0.43468 0.43883 0.45325 0.45744 0.45854 0.47168 0.47670 0.49939 0.50195 0.51582 0.52837 0.54641 0.56037 0.57678 0.58626 0.59641 0.59917 0.61382 0.61739 0.62309 0.63086 0.64431 0.65436 0.68348 0.68824 0.69410 0.69821 0.71185 0.74132 0.75007 0.77531 0.78723 0.79915 0.81075 0.83213 0.86166 0.86592 0.88655 0.90542 0.91584 0.92597 0.92909 0.94193 0.96049 0.96355 0.97470 0.99249 1.00823 1.01165 1.02502 1.02895 1.03530 1.05561 1.06240 1.07687 1.10088 1.11688 1.12859 1.14041 1.14871 1.16054 1.18100 1.19018 1.20563 1.22391 1.25952 1.26928 1.28491 1.33874 1.35760 1.45333 1.47158 1.50211 1.54555 1.56684 5.14814 5.16540 5.26191 5.88478 5.91561 5.91942 7.48260 8.81425 22.27835 22.28686 22.48539 22.53002 22.53590 22.54812 22.55067 22.56377 22.56633 22.61159 22.62680 22.63682 22.66231 22.66514 22.69356 22.77033 22.77355 31.51070 31.56016 191.73701 217.71565</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">Cl S N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.076685 0.189456 -0.063246 -0.177970 -0.341015 -0.379279 -0.383280 -0.395116 -0.666188 0.485788 -0.364984 -0.361264 -0.220326 -0.220279 -0.174034 -0.118708 -0.276280 -0.190767 -0.209962 -0.231711 -0.239820 0.194693 0.234502 0.216354 0.203898 0.223303 0.209771 0.218792 0.210616 0.252344 0.273095 0.223978 0.236278 0.249472 0.248567 0.248938 0.287400 0.228729 0.225713 0.229229</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl S N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.076685 0.189456 -0.063246 -0.177970 0.088180 0.040973 0.049794 0.034292 -0.140748 0.485788 -0.141007 -0.124987 0.029145 0.028287 -0.174034 -0.118708 -0.027342 0.096634 0.018767 -0.005998 -0.010591</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.14081040e+00 -6.84559294e-02 6.80046074e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.44234174e+02 2.81426204e-01 2.06169291e+02 -2.55147435e+00 1.77998901e+01 1.41993974e+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">-9.8933 -5.6513 -4.3610 -0.0028 -0.0022 -0.0014 12.0891 19.6531 32.0397</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">11.8636 19.5398 32.0168 39.6557 59.7251 71.7119 92.2257 122.4940 146.0159 181.7198 211.7848 217.5088 243.4992 264.9946 283.0017 291.3396 336.1040 364.0698 385.4245 394.4370 405.4441 412.0314 424.9068 448.9664 469.2356 481.1475 507.5895 546.8685 611.2368 625.6062 639.9401 670.1924 684.8998 695.9988 698.3445 732.0668 749.3180 759.5064 797.7509 808.7373 847.1305 852.9403 901.9117 916.6095 924.1301 926.8177 942.8085 977.9553 980.1442 983.2342 984.6876 997.4419 1001.4078 1018.0989 1052.8216 1060.8454 1069.3988 1073.9527 1080.7680 1085.9600 1118.3785 1133.1082 1149.2013 1171.0384 1171.6694 1184.6492 1196.6728 1206.7882 1231.5963 1245.7463 1273.8595 1296.3149 1301.1947 1306.4432 1308.4314 1343.8887 1348.7073 1358.8612 1371.9615 1373.3360 1376.4403 1384.5657 1413.7073 1427.4435 1438.6385 1456.2196 1459.0849 1460.6414 1465.4273 1472.2738 1490.7335 1571.8077 1583.2958 1590.5135 1609.8916 2872.4578 2878.1227 2905.4883 2913.9176 2925.8615 3033.7072 3043.9757 3057.9424 3075.4109 3095.5471 3121.8037 3130.0918 3139.9750 3148.9444 3149.3163 3153.7605 3164.3600 3170.1288 3175.8033</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">6.6401 4.0876 3.8482 6.0940 3.3281 6.1540 6.6843 4.3419 7.1747 4.5218 4.6375 3.5271 3.1459 3.3146 3.3308 2.8443 3.7771 4.3711 3.7960 3.6746 3.0160 2.9935 5.3139 4.4595 2.8108 3.4263 2.7559 3.4634 6.4446 6.8995 3.1021 5.7285 5.1915 3.1702 2.3928 4.7649 1.4780 3.2425 1.2901 1.7555 1.5611 1.2475 1.7331 3.5109 1.3784 1.3565 1.3607 2.0997 1.4281 4.0172 4.3050 1.3069 2.5656 3.3338 1.8146 2.0644 2.1896 1.7097 2.7117 2.3022 1.4477 2.4297 2.9254 1.1925 1.7195 1.1239 1.1591 1.1134 1.5002 1.4783 1.2219 1.3715 1.3645 1.3520 1.3244 1.5100 1.4828 1.8382 2.3147 7.7781 1.7403 1.4320 3.6798 2.1129 1.1157 1.0947 1.3567 1.4171 1.1196 1.1131 2.5037 7.3069 6.2814 5.8744 6.2538 1.0705 1.0696 1.0691 1.0678 1.0711 1.0901 1.0903 1.0904 1.0939 1.0893 1.0854 1.0878 1.0933 1.0872 1.0962 1.0877 1.1015 1.0960 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0006 0.0009 0.0023 0.0056 0.0070 0.0186 0.0335 0.0384 0.0901 0.0880 0.1226 0.0983 0.1099 0.1371 0.1572 0.1422 0.2514 0.3414 0.3322 0.3368 0.2921 0.2994 0.5653 0.5296 0.3646 0.4673 0.4184 0.6103 1.4186 1.5910 0.7485 1.5160 1.4348 0.9048 0.6875 1.5045 0.4889 1.1020 0.4837 0.6765 0.6601 0.5347 0.8306 1.7380 0.6936 0.6865 0.7126 1.1832 0.8083 2.2881 2.4594 0.7661 1.5159 2.0360 1.1850 1.3688 1.4753 1.1619 1.8662 1.5996 1.0669 1.8380 2.2763 0.9635 1.3908 0.9293 0.9779 0.9554 1.3408 1.3516 1.1683 1.3579 1.3612 1.3596 1.3359 1.6068 1.5892 1.9999 2.5670 8.6432 1.9426 1.6174 4.3331 2.5365 1.3605 1.3677 1.7018 1.7813 1.4165 1.4216 3.2781 10.6361 9.2775 8.7557 9.5496 5.2040 5.2202 5.3173 5.3419 5.4022 5.9112 5.9524 6.0073 6.0956 6.1502 6.2323 6.2795 6.3509 6.3517 6.4057 6.3742 6.4985 6.4898 6.5131</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.2501 0.1165 0.2916 0.3838 1.1722 1.4863 2.9745 0.1994 1.3581 3.4492 0.4382 7.1590 1.3428 2.0665 6.6889 4.7683 8.6695 4.9987 0.3889 0.4870 0.6945 1.1039 4.6981 0.9555 1.2846 11.2909 22.8059 5.2947 1.7150 0.9788 49.6389 3.7468 41.0905 2.8861 28.5838 11.2168 79.0122 6.9389 3.4052 70.2926 1.6406 0.1489 5.3302 26.4947 1.2092 0.7646 1.9211 31.8693 1.2370 31.2492 0.1296 0.5888 106.9704 21.2596 1.9289 1.6570 15.2776 4.9759 23.1098 1.8195 7.0855 126.0271 33.8620 3.0062 10.9604 3.5778 4.5358 9.2501 135.2021 87.9040 33.6885 43.6472 14.7688 16.2246 8.8843 1.1179 0.5026 16.1738 4.4120 0.2728 37.7869 15.1714 1.2677 6.9919 9.1730 23.1460 33.6363 25.8692 62.6239 7.4722 272.7798 2.5776 1.1181 33.0611 90.8239 50.1987 84.9765 69.5041 100.1304 108.2538 39.5566 18.2115 26.7427 11.2240 20.8010 2.8773 9.1451 0.5449 10.2640 27.8815 9.0395 35.0282 15.0308 4.5067</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.10 0.16 -0.06 0.03 0.00 -0.02 0.02 -0.13 0.04 0.02 -0.11 0.05 0.01 -0.14 0.06 0.04 -0.11 0.04 0.01 -0.15 0.05 0.04 -0.11 0.04 0.05 -0.08 0.01 0.04 -0.05 0.03 0.01 -0.04 0.04 0.08 -0.01 0.00 0.03 0.03 0.01 0.10 0.06 -0.03 -0.07 0.04 -0.02 0.08 0.08 -0.02 -0.07 0.12 0.03 -0.14 -0.01 -0.07 -0.15 0.15 0.02 -0.22 0.02 -0.08 -0.23 0.10 -0.03 0.02 -0.14 0.08 0.00 -0.16 0.06 0.05 -0.10 0.02 0.04 -0.10 0.06 0.01 -0.17 0.02 0.00 -0.17 0.08 0.05 -0.09 0.04 0.04 -0.11 0.02 0.10 -0.09 -0.02 0.04 -0.08 0.01 -0.02 -0.07 0.06 0.11 -0.02 -0.01 0.01 0.04 0.02 0.13 0.09 -0.05 -0.02 0.15 0.07 -0.14 -0.07 -0.10 -0.15 0.21 0.06 -0.28 -0.01 -0.12 -0.29 0.13 -0.03 -0.02 -0.03 0.08 0.01 0.00 -0.05 0.00 -0.02 -0.07 0.01 0.03 -0.05 -0.03 -0.06 -0.01 0.03 0.09 -0.08 -0.03 -0.06 -0.04 0.05 0.09 -0.12 -0.01 -0.02 -0.06 0.00 0.02 -0.03 -0.04 -0.06 0.07 0.04 0.09 -0.10 -0.04 -0.07 0.10 0.03 0.07 -0.07 0.01 -0.01 0.00 -0.01 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                        y3="-1.484311"
                        z3="0.058766"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.455682"
                        y3="-2.970673"
                        z3="1.079552"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.940232"
                        y3="-3.329429"
                        z3="0.927936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" 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 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">299.7132999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H19ClN2S/c18-15-6-8-16(9-7-15)20-12-10-19(11-13-20)14-21-17-4-2-1-3-5-17/h1-9H,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,13,14,11,12,5,6,7,8,9,16,10,15,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3/rA:40ClSNNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s2s3;s4;s10;s10;s11;s12;s2;s1s13s14;s15;s15;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
