<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="7.43525"
                        y3="3.08014"
                        z3="-0.82138"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="7.11723"
                        y3="-3.82724"
                        z3="0.72719"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.03658"
                        y3="2.74162"
                        z3="0.73477"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.34933"
                        y3="-0.27727"
                        z3="-0.01379"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.96287"
                        y3="1.08434"
                        z3="0.29252"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.29063"
                        y3="0.24266"
                        z3="0.06378"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.19045"
                        y3="0.92323"
                        z3="0.19076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.06688"
                        y3="-1.55087"
                        z3="-0.2437"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.95066"
                        y3="-0.21155"
                        z3="0.01257"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.17007"
                        y3="-1.38297"
                        z3="-0.17891"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28997"
                        y3="1.02475"
                        z3="0.2301"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.40264"
                        y3="1.65683"
                        z3="-1.1391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.25776"
                        y3="-2.30083"
                        z3="1.08033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.12604"
                        y3="-0.08093"
                        z3="0.06394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.78513"
                        y3="-1.30749"
                        z3="-0.15318"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.90303"
                        y3="1.07949"
                        z3="0.25516"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.33786"
                        y3="-0.04755"
                        z3="0.08439"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.74798"
                        y3="-0.09791"
                        z3="-0.03366"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.59129"
                        y3="0.77926"
                        z3="0.20536"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.35799"
                        y3="1.15375"
                        z3="0.31473"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.93107"
                        y3="0.08566"
                        z3="0.7025"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.67911"
                        y3="-1.11739"
                        z3="-0.99839"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.63335"
                        y3="2.10705"
                        z3="0.5592"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.03478"
                        y3="-0.73718"
                        z3="0.46571"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.78765"
                        y3="-1.93497"
                        z3="-1.22988"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.96633"
                        y3="-1.74567"
                        z3="-0.50099"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.71574"
                        y3="1.60634"
                        z3="0.93736"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.17098"
                        y3="0.62903"
                        z3="0.63225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.50445"
                        y3="-2.18659"
                        z3="-0.97075"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.05426"
                        y3="-1.34963"
                        z3="-0.72079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.64605"
                        y3="-2.34508"
                        z3="-0.35218"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.8574"
                        y3="1.9396"
                        z3="0.38464"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.44899"
                        y3="2.01118"
                        z3="-1.57731"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.9084"
                        y3="1.02567"
                        z3="-1.89284"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.29225"
                        y3="-2.55008"
                        z3="1.56238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.86097"
                        y3="-1.72597"
                        z3="1.80705"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.19964"
                        y3="-2.21753"
                        z3="-0.30359"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.39876"
                        y3="2.03764"
                        z3="0.42526"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.84122"
                        y3="-1.01917"
                        z3="-0.08203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.98605"
                        y3="0.86197"
                        z3="1.46386"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.75521"
                        y3="-1.26877"
                        z3="-1.55921"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.50581"
                        y3="2.71889"
                        z3="0.70756"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.94981"
                        y3="-0.59325"
                        z3="1.03762"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.73194"
                        y3="-2.72268"
                        z3="-1.97936"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.82849"
                        y3="-2.38413"
                        z3="-0.68396"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C20H19Cl2N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.20509999999973</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/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/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-20564.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=000256090.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000256090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 19 21 21 22 22 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 13 20 23 7 8 9 17 20 19 20 12 27 28 13 29 30 10 11 15 31 16 32 33 34 35 36 15 16 17 37 38 39 19 21 22 23 24 40 25 41 42 26 43 26 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7869 1.787 1.7772 1.7272 1.48 1.4798 1.4005 1.3096 1.397 1.4141 1.3277 1.5335 1.1178 1.1149 1.5336 1.1176 1.1149 1.4206 1.4185 1.3872 1.0873 1.3883 1.0876 1.1077 1.1056 1.1076 1.1056 1.4093 1.4096 1.4644 1.0925 1.096 1.1068 1.4712 1.4055 1.4053 1.3748 1.3969 1.0887 1.3968 1.0913 1.0759 1.3987 1.0886 1.3987 1.0887 1.0883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">20 7 7 8 17 19 4 4 4 12 12 27 4 4 4 13 13 29 4 4 10 9 9 15 9 9 16 1 1 1 7 7 33 2 2 2 8 8 35 15 15 16 10 10 14 11 11 14 5 5 14 19 19 21 6 6 18 3 3 5 18 18 24 18 18 25 3 3 19 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">23 8 9 9 20 20 12 27 28 27 28 28 13 29 30 29 30 30 10 11 11 15 31 31 16 32 32 7 33 34 33 34 34 8 35 36 35 36 36 16 17 17 14 37 37 14 38 38 14 39 39 21 22 22 18 23 23 5 6 6 24 40 40 25 41 41 19 42 42 26 43 43 26 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">90.041 116.3596 121.7977 121.8425 121.4705 111.517 110.2921 110.2832 109.9087 110.2211 110.3619 105.6815 110.3102 110.2804 109.9112 110.2495 110.3332 105.6624 120.4997 120.5929 118.9074 120.0788 120.7016 119.2187 120.1616 120.7909 119.0466 107.8668 108.2426 108.1553 112.1457 112.4216 107.8634 107.8764 108.2434 108.1561 112.1672 112.4024 107.85 118.6607 119.3083 122.031 121.1401 119.1528 119.7071 121.0512 119.7967 119.1521 119.9331 124.4403 115.6265 119.9238 120.3668 119.709 118.7267 114.8599 126.4132 115.434 112.9274 131.6349 119.9591 120.1276 119.9107 119.9689 119.6641 120.3661 110.6538 121.7853 127.5568 120.2132 119.8151 119.9716 120.2134 119.8008 119.9858 119.9339 120.0285 120.0375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">23 23 20 20 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 20 20 17 17 20 20 19 19 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 11 11 4 4 10 10 9 9 31 31 9 9 32 32 16 16 17 17 15 15 17 17 15 15 16 16 21 21 22 22 19 19 22 22 19 19 21 21 6 6 18 18 18 18 40 40 18 18 41 41 21 21 43 43 22 22 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">20 20 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 17 17 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 6 19 42 12 27 28 12 27 28 13 29 30 13 29 30 10 11 10 11 14 39 3 6 18 23 3 5 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 15 31 15 31 16 32 16 32 14 37 14 37 14 38 14 38 10 37 10 37 11 38 11 38 5 39 5 39 6 23 6 23 24 40 24 40 25 41 25 41 3 42 3 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">179.5842 0.2033 -0.0189 -179.3359 93.8145 -144.2118 -28.0873 -86.3555 35.6182 151.7427 93.5812 -144.3992 -28.2981 -86.2487 35.7709 151.8719 -179.6068 0.4227 0.214 -179.7566 179.8107 -0.3086 175.4473 -5.3156 -179.8517 0.3177 -0.3234 -179.5754 -179.4536 61.4492 -60.2993 58.5359 -60.5612 177.6902 -57.8202 -176.9174 61.3341 179.6228 60.5055 -61.2273 57.585 -61.5323 176.7349 -58.7477 -177.865 60.4023 -179.8989 -0.236 0.0722 179.7351 -179.9671 -0.3044 0.0618 179.7246 -0.1333 179.9141 -179.8012 0.2462 -0.1371 179.9049 -179.8057 0.2363 0.0594 -179.9883 -179.9448 0.0075 0.0771 -179.9646 -179.9185 0.0397 179.622 -0.269 -0.3824 179.7267 146.8731 -33.3179 -33.3427 146.4663 179.288 -1.2947 -0.4976 178.9196 -179.2268 1.1147 0.5578 -179.1006 -0.1599 179.1078 -179.9753 -0.7076 0.0969 179.9691 -179.3216 0.5506 -0.2177 179.8766 179.4384 -0.4674 0.2455 -179.9157 -179.6265 0.2123 -0.185 179.9763 179.7206 -0.1182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 21321 NPrTT= 105711 LenC2= 14569 LenP2D= 43652.</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= 322 RedAO= T EigKep= 4.85D-04 NBF= 322</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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 17 out of a maximum of 241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="129">0.00117 0.00235 0.00321 0.00324 0.00688 0.00758 0.00926 0.01253 0.01742 0.01760 0.01773 0.01802 0.01919 0.01966 0.01985 0.02003 0.02026 0.02058 0.02078 0.02088 0.02089 0.02105 0.02109 0.02117 0.02119 0.02123 0.02130 0.02134 0.02234 0.02512 0.02717 0.02852 0.03473 0.04124 0.04280 0.04610 0.05089 0.05377 0.05460 0.05493 0.05736 0.05742 0.09131 0.09159 0.12672 0.12847 0.14078 0.15492 0.15984 0.15998 0.16000 0.16000 0.16001 0.16003 0.16005 0.16018 0.16023 0.16047 0.16079 0.16130 0.16172 0.18091 0.21339 0.21983 0.22001 0.22012 0.22034 0.22208 0.22400 0.22685 0.22986 0.23387 0.23568 0.24247 0.24762 0.24998 0.25000 0.25026 0.25763 0.25894 0.26102 0.27172 0.27993 0.29080 0.29363 0.29521 0.31004 0.32064 0.32096 0.32377 0.32491 0.32748 0.32947 0.32987 0.33071 0.33087 0.33205 0.34129 0.34533 0.34677 0.34826 0.34954 0.34966 0.34986 0.35013 0.35090 0.35353 0.35673 0.36355 0.36775 0.37184 0.40218 0.41085 0.41581 0.41805 0.42456 0.43591 0.43760 0.45234 0.45673 0.45764 0.46094 0.46442 0.46839 0.47136 0.48191 0.50070 0.56713 0.64487</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.97704315D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098496 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000045 0.000007 0.004902 0.000985</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.892202e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 18 18 18 19 21 21 22 22 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">12 13 20 23 7 8 9 17 20 19 20 12 27 28 13 29 30 10 11 15 31 16 32 33 34 35 36 15 16 17 37 38 39 19 21 22 23 24 40 25 41 42 26 43 26 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8881 1.8885 1.8543 1.7807 1.4757 1.4751 1.4069 1.3252 1.3799 1.4023 1.3322 1.5408 1.1037 1.1041 1.5408 1.1039 1.1041 1.4321 1.4359 1.4025 1.0936 1.3983 1.0938 1.0993 1.1002 1.0992 1.1001 1.4237 1.4264 1.4544 1.0972 1.0947 1.1066 1.4809 1.4219 1.4217 1.399 1.4098 1.0958 1.4105 1.0941 1.0874 1.4153 1.0958 1.4144 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">20 7 7 8 17 19 4 4 4 12 12 27 4 4 4 13 13 29 4 4 10 9 9 15 9 9 16 1 1 1 7 7 33 2 2 2 8 8 35 15 15 16 10 10 14 11 11 14 5 5 14 19 19 21 6 6 18 3 3 5 18 18 24 18 18 25 3 3 19 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">23 8 9 9 20 20 12 27 28 27 28 28 13 29 30 29 30 30 10 11 11 15 31 31 16 32 32 7 33 34 33 34 34 8 35 36 35 36 36 16 17 17 14 37 37 14 38 38 14 39 39 21 22 22 18 23 23 5 6 6 24 40 40 25 41 41 19 42 42 26 43 43 26 44 44 25 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">87.1657 116.8623 121.5971 121.5393 120.5124 113.2533 111.0162 110.922 109.0004 110.0902 109.0756 106.6141 111.0222 110.8935 109.0698 110.0561 109.1139 106.5633 121.3118 121.0756 117.6126 120.7388 120.8271 118.4336 121.0594 120.564 118.3759 109.0943 106.0389 105.9519 112.5817 112.2822 110.4715 109.0993 106.0543 105.9325 112.5517 112.3311 110.4507 117.6785 120.3471 121.9743 121.5968 119.1097 119.2929 121.3131 120.6986 117.9874 121.6988 121.0024 117.2987 121.8861 119.51 118.6039 119.4948 114.3952 126.1099 116.656 113.0912 130.2527 120.6537 120.2689 119.0773 120.6683 118.2387 121.093 112.0944 119.6333 128.2723 120.3411 119.6768 119.9821 120.3223 119.6945 119.9832 119.4107 120.2196 120.3697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">23 23 20 20 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 20 20 17 17 20 20 19 19 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 11 11 4 4 10 10 9 9 31 31 9 9 32 32 16 16 17 17 15 15 17 17 15 15 16 16 21 21 22 22 19 19 22 22 19 19 21 21 6 6 18 18 18 18 40 40 18 18 41 41 21 21 43 43 22 22 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">20 20 23 23 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 17 17 20 20 19 19 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">5 6 19 42 12 27 28 12 27 28 13 29 30 13 29 30 10 11 10 11 14 39 3 6 18 23 3 5 1 33 34 1 33 34 1 33 34 2 35 36 2 35 36 2 35 36 15 31 15 31 16 32 16 32 14 37 14 37 14 38 14 38 10 37 10 37 11 38 11 38 5 39 5 39 6 23 6 23 24 40 24 40 25 41 25 41 3 42 3 42 26 43 26 43 26 44 26 44 25 45 25 45 24 45 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-179.9595 -0.0823 0.0931 -179.959 95.1891 -142.0709 -24.9811 -84.3877 38.3524 155.4422 95.5009 -141.8186 -24.7653 -84.9222 37.7584 154.8117 -177.5003 2.5319 2.9427 -177.0251 -179.6249 0.4327 -178.1864 1.9616 -179.9155 0.0249 0.0494 179.9056 -179.9463 62.6266 -62.8073 56.8342 -60.5929 173.9732 -59.8208 -177.248 57.3181 179.1677 61.7364 -63.6848 56.0042 -61.4271 173.1516 -60.5923 -178.0237 56.5551 -179.7782 0.4767 0.1906 -179.5545 -179.9502 0.3606 0.0809 -179.6083 -0.2887 -179.996 179.4624 -0.2449 -0.2619 -179.9208 179.434 -0.2249 0.1085 179.8152 -179.9478 -0.241 0.1663 179.8342 -179.7765 -0.1086 -179.4617 0.4827 0.4796 -179.576 -179.5259 0.5412 0.5041 -179.4287 -179.9401 0.087 0.0301 -179.9428 179.933 -0.0294 -0.0379 179.9997 -0.0898 179.9679 179.8461 -0.0963 -0.0049 -179.9879 179.9682 -0.0147 0.0207 -179.9683 179.982 -0.007 -0.0129 179.9932 179.97 -0.024 0.0051 179.999 179.9941</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="7.435248"
                                 y3="3.08014"
                                 z3="-0.821379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="7.117227"
                                 y3="-3.82724"
                                 z3="0.727189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.036575"
                                 y3="2.741622"
                                 z3="0.734765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.349327"
                                 y3="-0.277266"
                                 z3="-0.013788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.962868"
                                 y3="1.084338"
                                 z3="0.292522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.290632"
                                 y3="0.242664"
                                 z3="0.06378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.19045"
                                 y3="0.923229"
                                 z3="0.190762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.066875"
                                 y3="-1.55087"
                                 z3="-0.243696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.950657"
                                 y3="-0.21155"
                                 z3="0.012572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.170065"
                                 y3="-1.382968"
                                 z3="-0.178912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.289973"
                                 y3="1.024752"
                                 z3="0.230099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.402643"
                                 y3="1.65683"
                                 z3="-1.139097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.257755"
                                 y3="-2.300834"
                                 z3="1.080327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.126035"
                                 y3="-0.080927"
                                 z3="0.063936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.785126"
                                 y3="-1.307485"
                                 z3="-0.153183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.903025"
                                 y3="1.079488"
                                 z3="0.255162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.337856"
                                 y3="-0.047554"
                                 z3="0.084393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.747983"
                                 y3="-0.097913"
                                 z3="-0.03366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.591289"
                                 y3="0.779259"
                                 z3="0.205357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.357985"
                                 y3="1.153747"
                                 z3="0.314727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.93107"
                                 y3="0.085659"
                                 z3="0.702497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.679107"
                                 y3="-1.117386"
                                 z3="-0.998387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.63335"
                                 y3="2.107053"
                                 z3="0.559202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.034778"
                                 y3="-0.737177"
                                 z3="0.465713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.787654"
                                 y3="-1.934973"
                                 z3="-1.229875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.966328"
                                 y3="-1.745673"
                                 z3="-0.500986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.71574"
                                 y3="1.606336"
                                 z3="0.937364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.170977"
                                 y3="0.629034"
                                 z3="0.632247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.504452"
                                 y3="-2.186591"
                                 z3="-0.970747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.054259"
                                 y3="-1.349627"
                                 z3="-0.720785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.646053"
                                 y3="-2.345079"
                                 z3="-0.352184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.857404"
                                 y3="1.939599"
                                 z3="0.384638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.448992"
                                 y3="2.011176"
                                 z3="-1.577313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.9084"
                                 y3="1.025668"
                                 z3="-1.892839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.292255"
                                 y3="-2.550083"
                                 z3="1.56238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.860965"
                                 y3="-1.725972"
                                 z3="1.807052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.19964"
                                 y3="-2.217529"
                                 z3="-0.303588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.398758"
                                 y3="2.037641"
                                 z3="0.425262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.841216"
                                 y3="-1.019167"
                                 z3="-0.082032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.986053"
                                 y3="0.861974"
                                 z3="1.463861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.755207"
                                 y3="-1.268774"
                                 z3="-1.559214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.505806"
                                 y3="2.718888"
                                 z3="0.707562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.949814"
                                 y3="-0.59325"
                                 z3="1.037624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.731939"
                                 y3="-2.722681"
                                 z3="-1.979363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.828493"
                                 y3="-2.384128"
                                 z3="-0.683964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H19Cl2N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.20509999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.085979 0.000000 10.592226 12.093374 0.000000 4.034284 4.034456 8.944125 0.000000 8.703583 9.465752 2.691176 6.464642 0.000000 11.130107 11.194988 2.599915 8.655936 2.485804 0.000000 2.688162 4.869664 9.420217 1.480039 7.155856 9.506325 0.000000 4.863375 2.688441 10.112155 1.479797 7.526562 9.532798 2.514993 0.000000 4.865498 4.859121 7.619987 1.400461 5.089246 7.255701 2.517171 2.517505 0.000000 6.206761 4.730282 7.507958 2.449291 4.836423 6.666497 3.818105 2.902395 1.420637 0.000000 4.744843 6.199742 6.574765 2.448606 4.253716 6.629003 2.902520 3.817001 1.418543 2.445155 0.000000 1.786905 5.836838 9.684367 2.473160 7.525160 9.869466 1.533532 3.347211 3.290809 4.540032 3.458748 0.000000 5.827337 1.786985 10.579714 2.473289 8.013577 9.933501 3.345211 1.533596 3.290579 3.458611 4.537636 4.539817 0.000000 7.112123 7.097122 5.073866 4.228568 2.402834 4.428505 5.164563 5.164036 2.828107 2.435640 2.435727 5.684160 5.682921 0.000000 7.184819 5.962845 6.358657 3.712723 3.670278 5.311624 4.949875 4.289616 2.432709 1.387233 2.801928 5.575003 4.744755 1.409250 0.000000 5.980555 7.175423 5.233771 3.713504 2.866141 5.264121 4.290755 4.950282 2.432782 2.803123 1.388254 4.745929 5.574150 1.409554 2.424518 0.000000 8.427576 8.383166 3.935171 5.692667 1.309632 2.967076 6.600948 6.586971 4.292248 3.762734 3.785791 7.059474 7.040685 1.464414 2.480105 2.514147 0.000000 13.583744 13.416423 4.000646 11.098777 4.939781 2.482753 11.984126 11.905716 9.699416 9.011329 9.111235 12.326347 12.256899 6.874732 7.630536 7.746458 5.411649 0.000000 12.287629 12.592914 2.558960 9.999006 3.642267 1.414103 10.782710 10.919140 8.601378 8.066071 7.885123 11.110546 11.311689 5.783400 6.718759 6.501441 4.334737 1.471224 0.000000 10.045354 10.712609 1.777150 7.845915 1.397019 1.327734 8.552441 8.865949 6.461757 6.102290 5.650065 8.894678 9.314035 3.704823 4.841691 4.262073 2.361588 3.630442 2.267124 0.000000 14.753990 14.583074 4.714050 12.306621 6.065054 3.699378 13.158179 13.134690 10.907626 10.245325 10.274959 13.551677 13.408326 8.084086 8.868208 8.901070 6.623464 1.405461 2.490543 4.712142 0.000000 13.770870 13.193449 4.987859 11.104125 5.362550 2.946650 12.102255 11.778182 9.724964 8.891002 9.302813 12.396966 12.174164 6.965108 7.514338 7.992895 5.553910 1.405264 2.495919 4.232277 2.430583 0.000000 12.186220 13.165110 1.727192 10.279452 3.819621 2.350379 10.894578 11.336660 8.908417 8.580113 8.003670 11.174975 11.760834 6.180862 7.305025 6.623634 4.828980 2.540820 1.374777 2.479082 3.063672 3.730509 0.000000 15.985938 15.466096 6.095610 13.400586 7.304781 4.860922 14.324443 14.142913 12.005510 11.241935 11.463415 14.722290 14.390944 9.193073 9.855902 10.104679 7.737157 2.426410 3.771602 5.985346 1.396888 2.799524 4.434873 0.000000 15.086722 14.168856 6.308799 12.309881 6.735136 4.317964 13.364831 12.898023 10.946469 10.028230 10.604247 13.670890 13.253437 8.230304 8.662884 9.317736 6.847594 2.426239 3.775045 5.616757 2.799568 1.396750 4.917296 2.421787 0.000000 16.143100 15.275960 6.779776 13.405232 7.595200 5.112199 14.422757 14.036913 12.026296 11.146952 11.615251 14.780106 14.322475 9.260755 9.767488 10.293562 7.837082 2.802599 4.273768 6.365967 2.423615 2.423537 5.203483 1.398662 1.398709 0.000000 2.867400 5.615344 8.827963 2.141706 6.729941 9.150819 1.117765 3.389122 2.697307 4.081969 2.592838 2.187710 3.947176 4.967406 5.012921 3.908934 6.333162 11.630318 10.366038 8.110336 12.740072 11.874693 10.368095 13.956764 13.174698 14.159936 0.000000 2.861955 4.457609 10.424378 2.134748 8.153659 10.484164 1.114851 2.595823 3.385416 4.551201 3.921799 2.187318 3.101431 6.112965 5.777058 5.300606 7.559133 12.956520 11.770969 9.548678 14.112687 13.070333 11.896723 15.267916 14.313805 15.364291 1.779306 0.000000 5.611483 2.859328 10.007257 2.141344 7.356701 9.182866 3.389790 1.117615 2.698515 2.592716 4.081504 3.950566 2.188018 4.967386 3.908276 5.014020 6.310417 11.482944 10.587893 8.638762 12.751669 11.234587 11.115357 13.692150 12.297411 13.486178 4.251097 3.643438 0.000000 4.447258 2.870394 10.985530 2.134618 8.439508 10.496080 2.596721 1.114917 3.386056 3.921951 4.551011 3.104573 2.187057 6.113037 5.299784 5.778260 7.548978 12.881628 11.874708 9.794361 14.130648 12.738509 12.255089 15.148000 13.863634 15.027415 3.644010 2.399879 1.779014 0.000000 6.634090 3.925671 8.468383 2.700279 5.780891 7.415325 4.177390 2.550082 2.185813 1.087311 3.438256 4.922733 2.979099 3.413214 2.139919 3.890331 4.619605 9.664322 8.827579 6.981048 10.903961 9.427800 9.444608 11.819311 10.478586 11.628793 4.643298 4.715882 1.965041 3.569686 0.000000 3.944145 6.633266 6.949300 2.701679 4.896425 7.353704 2.552195 4.178509 2.185079 3.439400 1.087569 2.979928 4.922087 3.412587 3.889363 2.139194 4.651788 9.828015 8.529885 6.265262 10.951224 10.109548 8.494199 12.189983 11.442737 12.416368 1.967227 3.571926 4.644920 4.718140 4.352705 0.000000 2.378935 6.494678 8.825197 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4.205288 4.775484 4.509235 1.105648 6.215629 5.457270 5.904247 7.589971 12.846181 11.831979 9.772863 13.954292 12.864458 12.180660 14.988665 13.983970 15.005867 3.629349 2.649967 3.125454 2.562998 3.921894 4.947833 5.235826 4.611178 1.788819 0.000000 8.198549 6.218642 6.604307 4.590044 3.991756 5.133230 5.917510 4.913044 3.419357 2.143504 3.894445 6.540640 5.244682 2.169230 1.092518 3.417203 2.687604 7.268776 6.540231 4.940092 8.510307 7.000730 7.312331 9.383909 8.045788 9.180228 6.046244 6.680986 4.356313 5.933285 2.450218 4.981875 6.128729 6.755293 4.510202 6.061933 0.000000 6.251410 8.196882 4.501506 4.599843 2.550232 5.034182 4.925162 5.925895 3.426567 3.899118 2.154235 5.256529 6.546856 2.166394 3.416687 1.096028 2.734969 7.473092 6.124749 3.860907 8.559972 7.878905 6.033994 9.833252 9.248702 10.142792 4.368593 5.945211 6.053900 6.691166 4.986280 2.460935 4.518341 6.062494 6.123689 6.775679 4.321729 0.000000 9.265571 8.478026 4.430609 6.235214 2.140052 2.759188 7.300113 6.930409 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6.159297 7.262356 4.190906 4.319229 0.000000 13.036067 14.219463 2.469485 11.284113 4.845854 3.384248 11.844572 12.371850 9.924473 9.637520 8.970161 12.097490 12.795231 7.227346 8.373186 7.601518 5.894849 2.922743 2.202433 3.537338 2.994211 4.202058 1.075887 4.289356 5.201463 5.238994 11.278904 12.848112 12.169890 13.279617 10.513008 9.401131 11.212899 12.796155 12.045368 13.187217 8.387708 6.943831 6.029504 2.492238 4.647916 0.000000 16.894376 16.392220 6.795549 14.341225 8.195168 5.802884 15.239569 15.101648 12.946759 12.206354 12.372648 15.668405 15.303196 10.135743 10.824375 11.008833 8.681720 3.412438 4.644695 6.857608 2.156051 3.888134 5.113940 1.088617 3.408329 2.159316 14.829926 16.172143 14.679853 16.118141 12.792824 13.071593 14.864271 16.207759 14.385447 15.869966 10.365739 10.695304 8.196609 2.481071 4.979420 4.789613 0.000000 15.353268 14.154323 7.133079 12.482008 7.275784 4.980994 13.601112 12.969014 11.153091 10.153134 10.925369 13.870956 13.351847 8.538249 8.824857 9.695989 7.231853 3.412233 4.649620 6.278616 3.888290 2.155862 5.845915 3.408521 1.088724 2.159597 13.497866 14.537729 12.289588 13.911454 10.511566 11.809299 13.074637 14.146252 12.536147 14.145579 8.122398 9.723740 6.418913 4.976959 2.489546 6.191417 4.307628 0.000000 17.157692 16.072956 7.863359 14.349167 8.651696 6.174711 15.403649 14.925151 12.981215 12.050842 12.621933 15.764644 15.189290 10.244839 10.681283 11.315656 8.839732 3.890915 5.362071 7.441869 3.409155 3.409124 6.270199 2.159673 2.159811 1.088317 15.168626 16.333848 14.337175 15.916449 12.479018 13.445018 14.965405 16.147380 14.299270 15.899604 10.036727 11.197280 8.125394 4.306381 4.312973 6.246388 2.487132 2.487612 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2955116 0.0435221 0.0388737</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-14.00005 -9.98031 -9.96951 -9.96869 -9.96858 -9.96827 -9.96799 -9.94782 -9.94199 -9.92522 -9.91885 -9.91499 -9.91462 -9.91402 -9.91351 -9.91306 -9.90156 -9.90117 -9.90043 -9.89992 -9.89769 -9.18646 -9.18572 -7.72201 -7.01194 -7.01120 -6.99835 -6.99810 -6.99762 -6.99736 -5.74317 -5.73841 -5.73412 -0.90681 -0.90085 -0.84821 -0.81480 -0.81037 -0.79005 -0.78259 -0.74438 -0.72023 -0.71154 -0.70450 -0.69016 -0.67647 -0.66493 -0.64404 -0.60573 -0.59660 -0.57530 -0.56642 -0.56023 -0.54478 -0.53211 -0.51756 -0.50866 -0.49178 -0.47422 -0.47088 -0.44875 -0.44750 -0.44272 -0.43761 -0.42776 -0.41637 -0.40621 -0.40159 -0.40001 -0.39445 -0.39338 -0.38780 -0.38651 -0.38450 -0.37460 -0.37289 -0.37210 -0.35822 -0.35529 -0.34568 -0.33848 -0.33321 -0.32905 -0.31678 -0.31130 -0.30174 -0.29908 -0.28292 -0.27342 -0.26968 -0.26816 -0.26708 -0.25640 -0.24387 -0.23525 -0.22897 -0.22396 -0.21811 -0.20411 -0.18155</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="322">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="322">0.74381 1.22406 0.97373 1.01207 1.08214 0.92133 1.79628 1.79025 1.80206 0.22785 0.22825 0.22745 0.84125 0.76550 0.91378 0.81229 0.68753 0.95016 0.74381 1.22406 0.97373 1.01207 1.08206 0.92142 1.79842 1.78829 1.80189 0.22772 0.22838 0.22746 0.86798 0.74089 0.91161 0.85814 0.64599 0.94658 0.74106 1.22732 0.97803 1.00676 1.09606 0.83022 1.79264 1.79955 1.80469 0.21078 0.20950 0.20958 0.63772 0.72812 0.78319 0.27480 0.52043 0.79305 1.15911 0.83116 0.80607 0.73891 0.94373 0.93864 1.20417 0.03942 0.08371 0.43101 1.15964 0.83042 0.87783 0.71753 0.96602 1.11185 0.88317 0.02747 0.14556 0.28607 1.15974 0.83031 0.88287 0.75002 0.91574 1.10763 0.90318 -0.05035 0.26167 0.28607 1.17435 0.81422 0.73299 0.64522 0.90068 0.83081 0.89580 0.18350 0.10618 0.10546 1.17435 0.81422 0.73299 0.64532 0.91885 0.81386 0.89463 0.19269 0.09602 0.10622 1.17441 0.81404 0.77011 0.29370 0.83111 0.95514 0.78872 -0.09056 -0.19175 0.18027 1.17426 0.81404 0.74384 0.53368 0.92836 0.91512 0.81561 0.05948 0.12951 0.26760 1.17427 0.81403 0.74551 0.52928 0.93581 0.91161 0.80868 0.06530 0.10881 0.26757 1.17437 0.81412 0.73312 0.76346 0.90125 0.80728 0.92383 0.23841 0.12846 0.13819 1.17437 0.81412 0.73312 0.76298 0.92607 0.78311 0.92315 0.26507 0.10375 0.13670 1.17430 0.81394 0.75422 0.41108 0.91024 0.91728 0.80717 -0.13223 -0.31353 0.20281 1.17437 0.81394 0.75250 0.56834 0.93814 0.93474 0.74788 0.12179 0.11633 0.23736 1.17438 0.81391 0.75304 0.58464 0.93259 0.94896 0.73413 0.08815 0.16644 0.20977 1.17444 0.81398 0.77011 0.54992 0.93095 0.91911 0.72152 0.04386 0.22898 0.20666 1.17432 0.81384 0.75781 0.42938 0.89938 0.86459 0.85778 -0.12349 0.00414 -0.04099 1.17438 0.81393 0.76918 0.33951 0.86520 0.90230 0.82153 -0.17482 -0.05202 0.22909 1.17438 0.81416 0.77422 0.50108 0.89737 0.84103 0.84248 0.11621 0.20784 0.25338 1.17435 0.81399 0.75220 0.54368 0.90297 0.86860 0.85860 0.06845 0.20760 0.20660 1.17436 0.81398 0.75385 0.54608 0.93181 0.84825 0.84426 0.16037 0.12661 0.18465 1.17427 0.81408 0.74522 0.69642 0.89608 0.92505 0.84712 0.20184 0.13763 0.29474 1.17438 0.81412 0.75527 0.50873 0.91956 0.85437 0.84873 0.14150 0.07308 0.14577 1.17438 0.81411 0.75541 0.51188 0.90398 0.86577 0.85244 -0.01927 0.18949 0.18552 1.17439 0.81414 0.75628 0.51233 0.91789 0.86146 0.84066 0.11577 0.14840 0.10014 0.50777 0.24482 0.50913 0.23988 0.50784 0.24599 0.50912 0.23964 0.52022 0.24455 0.52002 0.24342 0.50763 0.19799 0.50900 0.22004 0.50771 0.19844 0.50896 0.21956 0.51708 0.24796 0.51011 0.21158 0.51233 0.23254 0.51986 0.23933 0.51475 0.22293 0.51096 0.19925 0.51964 0.25106 0.51949 0.25036 0.51952 0.24864</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9497 -0.9824 -0.1576</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.8252 -180.4470 -173.3810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7027 -2.3097 7.5340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0592 -10.5626 -3.4966 -1.7027 -2.3097 7.5340</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-481.2830 -15.0065 -26.7438 -206.7762 -12.6313 29.3678 -82.5574 -13.3489 -16.8178 -6.9837</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28914.7506 -4073.0114 -638.8281 423.8587 -223.1751 413.5959 151.7293 53.0882 58.7920 -6138.4162 -4980.8727 -761.5495 400.6001 48.8952 116.4662</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="7.562635"
                                 y3="3.190915"
                                 z3="-0.375214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.982423"
                                 y3="-4.111364"
                                 z3="0.18571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.123579"
                                 y3="2.995797"
                                 z3="0.701891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.349122"
                                 y3="-0.303922"
                                 z3="-0.047713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.99268"
                                 y3="1.277142"
                                 z3="0.322649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.278987"
                                 y3="0.387923"
                                 z3="0.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.219688"
                                 y3="0.831774"
                                 z3="0.312898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.018477"
                                 y3="-1.557775"
                                 z3="-0.442364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.946684"
                                 y3="-0.193872"
                                 z3="-0.025226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.107303"
                                 y3="-1.314733"
                                 z3="-0.325076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.305927"
                                 y3="1.049439"
                                 z3="0.299306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.443548"
                                 y3="1.761742"
                                 z3="-0.895038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.143515"
                                 y3="-2.518409"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.076334"
                                 y3="0.042521"
                                 z3="0.02019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.710541"
                                 y3="-1.190336"
                                 z3="-0.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.912065"
                                 y3="1.158166"
                                 z3="0.322562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.374633"
                                 y3="0.14068"
                                 z3="0.035391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.720207"
                                 y3="-0.096644"
                                 z3="0.032334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.59911"
                                 y3="0.849457"
                                 z3="0.234714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.371036"
                                 y3="1.340726"
                                 z3="0.337515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.077597"
                                 y3="0.31842"
                                 z3="0.115541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.442029"
                                 y3="-1.46131"
                                 z3="-0.2532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.713346"
                                 y3="2.211739"
                                 z3="0.531813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.12487"
                                 y3="-0.604829"
                                 z3="-0.080515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.49099"
                                 y3="-2.383678"
                                 z3="-0.448906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.838231"
                                 y3="-1.961531"
                                 z3="-0.363797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.794317"
                                 y3="1.402036"
                                 z3="1.156685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.194907"
                                 y3="0.442846"
                                 z3="0.654463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.476029"
                                 y3="-2.050699"
                                 z3="-1.267773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.02746"
                                 y3="-1.323245"
                                 z3="-0.824562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.539607"
                                 y3="-2.288403"
                                 z3="-0.572031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.900548"
                                 y3="1.937984"
                                 z3="0.529987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.510987"
                                 y3="2.220846"
                                 z3="-1.25287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.964448"
                                 y3="1.254782"
                                 z3="-1.720912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.166088"
                                 y3="-2.817483"
                                 z3="1.160148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.781139"
                                 y3="-2.11027"
                                 z3="1.554027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.092974"
                                 y3="-2.066498"
                                 z3="-0.537614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.429737"
                                 y3="2.109342"
                                 z3="0.569525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.947795"
                                 y3="-0.775023"
                                 z3="-0.204418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.323147"
                                 y3="1.363965"
                                 z3="0.333246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.395482"
                                 y3="-1.774174"
                                 z3="-0.315859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.619175"
                                 y3="2.799212"
                                 z3="0.661289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.165301"
                                 y3="-0.267487"
                                 z3="-0.012925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.258332"
                                 y3="-3.431995"
                                 z3="-0.66767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.653677"
                                 y3="-2.67737"
                                 z3="-0.515702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H19Cl2N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.20509999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.346739 0.000000 10.742132 12.365656 0.000000 4.149793 4.149550 9.123416 0.000000 8.794484 9.625851 2.763753 6.546403 0.000000 11.209553 11.204601 2.674085 8.657654 2.460594 0.000000 2.800456 5.003255 9.598487 1.475714 7.226112 9.510773 0.000000 4.993896 2.800801 10.277233 1.475104 7.601205 9.516179 2.514131 0.000000 4.965318 4.960539 7.790462 1.406930 5.165483 7.250745 2.516511 2.515266 0.000000 6.336668 4.806101 7.645863 2.474757 4.893590 6.625105 3.834246 2.923655 1.432061 0.000000 4.812531 6.337461 6.729705 2.475209 4.304697 6.620190 2.921911 3.834784 1.435867 2.453287 0.000000 1.888150 5.995980 9.777678 2.486502 7.550833 9.872610 1.540800 3.377098 3.288667 4.573848 3.431982 0.000000 5.990782 1.888458 10.783711 2.486090 8.094388 9.880300 3.380191 1.540795 3.292346 3.440307 4.581466 4.597279 0.000000 7.220860 7.222468 5.179366 4.287348 2.428290 4.370409 5.211783 5.215331 2.880425 2.467018 2.462291 5.709671 5.725016 0.000000 7.310779 6.046865 6.473286 3.753729 3.713225 5.251231 4.980101 4.325804 2.463893 1.402455 2.815199 5.609449 4.747354 1.423725 0.000000 6.045485 7.314041 5.373871 3.753421 2.907181 5.251369 4.319981 4.982375 2.467516 2.821924 1.398289 4.730876 5.622283 1.426373 2.438884 0.000000 8.513093 8.498750 4.019032 5.741599 1.325158 2.916436 6.636240 6.632108 4.334671 3.791048 3.800265 7.069733 7.076440 1.454363 2.496892 2.519272 0.000000 13.689705 13.322849 4.093162 11.071560 4.931641 2.490814 11.979222 11.838790 9.667551 8.918319 9.102521 12.339796 12.129974 6.797977 7.518313 7.740179 5.350841 0.000000 12.400099 12.599367 2.646171 10.018851 3.632765 1.402295 10.819094 10.908086 8.613169 8.024081 7.907829 11.137723 11.270228 5.736534 6.652986 6.519081 4.288158 1.480853 0.000000 10.129610 10.827536 1.854278 7.902792 1.379902 1.332191 8.605822 8.910300 6.511541 6.123944 5.684560 8.910294 9.357643 3.697350 4.845263 4.287017 2.348833 3.657337 2.283905 0.000000 14.927439 14.741508 4.811071 12.443364 6.163461 3.799278 13.308653 13.241545 11.037074 10.324413 10.410846 13.635461 13.537183 8.159154 8.926555 9.031171 6.705799 1.421868 2.537538 4.821420 0.000000 13.812290 12.711508 5.114021 10.854986 5.256180 2.871629 11.898501 11.462473 9.476618 8.550891 9.117887 12.331543 11.677345 6.695170 7.157878 7.827890 5.322421 1.421698 2.507632 4.198970 2.445095 0.000000 12.348327 13.300091 1.780739 10.388343 3.841949 2.354591 11.021953 11.416229 9.005186 8.621648 8.106401 11.256761 11.844657 6.203843 7.316990 6.711920 4.833234 2.567467 1.398975 2.506557 3.057388 3.826031 0.000000 16.142872 15.511188 6.212051 13.477392 7.387319 4.951061 14.421682 14.180031 12.078673 11.257241 11.556123 14.781843 14.420403 9.224497 9.855348 10.198563 7.786873 2.460363 3.826918 6.088229 1.409826 2.821527 4.466150 0.000000 15.119057 13.598548 6.450003 12.028076 6.650437 4.281983 13.133195 12.536703 10.673321 9.658427 10.407964 13.589916 12.692526 7.960584 8.289167 9.151566 6.634513 2.460939 3.807849 5.609248 2.822064 1.410455 5.023912 2.443272 0.000000 16.239905 14.985844 6.923781 13.294882 7.604064 5.152841 14.348713 13.862812 11.921555 10.964697 11.562781 14.768690 14.037552 9.145116 9.580053 10.260209 7.764274 2.849693 4.330333 6.425493 2.450818 2.450355 5.289917 1.415292 1.414394 0.000000 2.945123 5.722933 9.070600 2.135197 6.839192 9.187203 1.103682 3.371600 2.712487 4.098353 2.655468 2.181847 3.956328 5.039769 5.052728 3.978331 6.395644 11.665954 10.448861 8.206571 12.959335 11.680839 10.557323 14.117434 12.955244 14.123450 0.000000 2.957591 4.583198 10.629721 2.111311 8.236670 10.487096 1.104076 2.567003 3.379104 4.555995 3.951994 2.169096 3.143998 6.164373 5.802021 5.341373 7.600822 12.941340 11.808487 9.613216 14.283217 12.811784 12.039540 15.373138 14.018219 15.258216 1.770289 0.000000 5.711839 2.937376 10.163658 2.134450 7.446352 9.195357 3.370490 1.103867 2.707512 2.653523 4.095844 3.950915 2.181545 5.039616 3.981049 5.052506 6.382054 11.439594 10.591354 8.697997 12.849895 10.980925 11.190632 13.728968 11.999623 13.345210 4.230919 3.587102 0.000000 4.567929 2.965853 11.136776 2.111713 8.508864 10.491169 2.567182 1.104141 3.377219 3.951859 4.554396 3.140552 2.169636 6.163994 5.344034 5.800048 7.594312 12.835180 11.875177 9.837627 14.231356 12.483336 12.336223 15.187588 13.565181 14.886521 3.587916 2.309682 1.769905 0.000000 6.800472 3.968669 8.599053 2.736315 5.835683 7.358711 4.207308 2.587552 2.202673 1.093576 3.457605 4.994084 2.931958 3.442622 2.150184 3.915103 4.646578 9.534843 8.759892 6.995253 10.954146 9.025272 9.464724 11.795594 10.031806 11.384438 4.657415 4.724958 2.071301 3.627729 0.000000 3.974934 6.797874 7.105412 2.730979 4.942002 7.355771 2.578611 4.201359 2.203452 3.455508 1.093754 2.920377 4.994129 3.439311 3.908629 2.145974 4.663914 9.846131 8.574162 6.302899 11.104702 9.972579 8.618243 12.306473 11.296861 12.401775 2.065515 3.619908 4.650125 4.716778 4.382587 0.000000 2.433222 6.658192 8.886922 2.802331 6.757997 9.085108 2.209843 3.897748 3.128102 4.374793 2.940023 1.099313 5.186076 5.102149 5.194292 4.069829 6.373949 11.539594 10.310561 8.088896 12.804851 11.598542 10.378929 13.974815 12.880041 14.017288 2.560601 3.103995 4.271714 3.878623 4.968220 2.419112 0.000000 2.432559 5.694827 10.519952 2.799720 8.215384 10.445578 2.206805 3.231103 3.752446 4.840282 4.184283 1.100188 4.587483 6.258666 5.965813 5.450843 7.628101 12.876362 11.734761 9.560114 14.192546 12.784835 11.931530 15.291716 13.996615 15.208739 3.109896 2.520864 3.653345 2.730135 5.060002 3.862744 1.806901 0.000000 6.648430 2.433666 10.135226 2.794712 7.442968 9.091339 3.891655 2.209406 3.126562 2.950041 4.376566 5.179285 1.099230 5.119102 4.090351 5.205382 6.380862 11.277693 10.471960 8.647293 12.681991 10.787442 11.103652 13.530877 11.775598 13.121257 4.266031 3.873186 2.564921 3.104276 2.434298 4.961165 5.596996 5.302636 0.000000 5.695198 2.432526 11.175933 2.806980 8.568729 10.462851 3.242106 2.207370 3.768389 4.202496 4.861603 4.593948 1.100139 6.287444 5.477958 5.992250 7.653633 12.753583 11.832608 9.856550 14.143278 12.373077 12.322656 15.070738 13.425196 14.745377 3.669876 2.738398 3.109568 2.517493 3.880642 5.072950 5.315122 4.699192 1.806566 0.000000 8.338062 6.276168 6.703919 4.632653 4.033601 5.058229 5.950340 4.952620 3.451511 2.160519 3.912373 6.588764 5.233079 2.181601 1.097183 3.436462 2.711797 7.115097 6.441980 4.937044 8.536549 6.569126 7.291114 9.344199 7.591113 8.933513 6.083092 6.704584 4.443484 5.987728 2.456917 5.005808 6.197721 6.848745 4.476229 6.060701 0.000000 6.298790 8.347264 4.640691 4.643965 2.573249 5.032634 4.964037 5.960554 3.463170 3.916482 2.171751 5.234889 6.608365 2.167583 3.424774 1.094700 2.723359 7.501777 6.168177 3.884647 8.705644 7.787657 6.144052 9.953883 9.163098 10.165547 4.460336 6.001801 6.087206 6.712722 5.009478 2.477061 4.471035 6.050570 6.211502 6.885628 4.333222 0.000000 9.390700 8.612301 4.446854 6.316460 2.119244 2.626710 7.363574 7.014147 4.932116 4.092636 4.655808 7.845003 7.365331 2.194522 2.692410 3.491952 1.106587 4.826196 4.020431 2.606857 6.234778 4.546593 4.862320 7.180161 5.777072 6.993663 7.214448 8.277952 6.635027 8.018093 4.749973 5.604122 7.196551 8.308035 6.588873 8.038124 2.437964 3.817225 0.000000 15.014199 15.318301 4.520525 12.787236 6.331071 4.165174 13.553303 13.679805 11.382638 10.789027 10.633781 13.827104 14.021497 8.508555 9.409439 9.237512 7.061657 2.189371 2.773952 4.952167 1.095835 3.444518 2.751221 2.165666 3.917790 3.436584 13.143340 14.550792 13.343242 14.645872 11.496032 11.240087 12.960132 14.434918 13.196563 14.577088 9.130037 8.787742 6.746071 0.000000 12.948057 11.626295 5.040454 9.858542 4.614898 2.474102 10.948430 10.416975 8.495501 7.516844 8.225747 11.415897 10.619454 5.775299 6.133883 6.985080 4.467356 2.165697 2.688501 3.771986 3.429111 1.094108 4.087431 3.915494 2.186402 3.448177 10.774447 11.840347 9.921155 11.443151 7.955859 9.127961 10.722700 11.840471 9.730915 11.336943 5.500707 7.056825 3.591276 4.340563 0.000000 13.228299 14.379934 2.503656 11.420844 4.882196 3.401717 12.006284 12.475429 10.046667 9.697880 9.102208 12.206875 12.909180 7.269127 8.400729 7.715397 5.913101 2.965093 2.241438 3.575251 2.929020 4.361160 1.087389 4.291419 5.371680 5.351606 11.509359 13.028938 12.261585 13.384312 10.549323 9.559503 11.308361 12.899912 12.170375 13.366667 8.376482 7.083185 5.945284 2.251903 4.834057 0.000000 17.085539 16.600116 6.903795 14.514511 8.324075 5.924446 15.427651 15.244552 13.112197 12.321160 12.544454 15.764900 15.492497 10.246380 10.918795 11.173768 8.800272 3.449624 4.707334 6.990793 2.172165 3.917359 5.124764 1.095841 3.438064 2.180370 15.097864 16.389216 14.802805 16.247428 12.876778 13.261798 14.937293 16.291204 14.603674 16.128860 10.428037 10.873979 8.235391 2.484955 5.011293 4.736477 0.000000 15.328653 13.285608 7.281407 12.037532 7.133288 4.909850 13.222792 12.421091 10.725694 9.608085 10.606288 13.724589 12.516658 8.145105 8.286164 9.423669 6.919264 3.450239 4.679546 6.237013 3.917937 2.172956 5.973063 3.438253 1.095881 2.179607 13.113447 14.062435 11.830610 13.453019 9.864916 11.553091 13.069581 14.068302 11.586022 13.293257 7.478182 9.557379 5.956166 5.013671 2.518403 6.403327 4.346640 0.000000 17.246022 15.717377 8.015568 14.210231 8.662094 6.221087 15.304171 14.714991 12.852137 11.841189 12.553305 15.740896 14.852572 10.117218 10.472500 11.271598 8.762858 3.945343 5.425970 7.506307 3.443437 3.444182 6.366073 2.182762 2.183559 1.095651 15.105726 16.195143 14.163577 15.742526 12.199617 13.416539 15.005787 16.150547 13.921710 15.583289 9.765800 11.214525 7.943327 4.338595 4.357514 6.370750 2.514375 2.515995 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2735614 0.0440673 0.0383579</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= 283 283 283 283 285 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 21321 NPrTT= 105711 LenC2= 14537 LenP2D= 43483.</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= 322 RedAO= T EigKep= 5.23D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</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= 283 283 284 284 284 MxSgAt= 45 MxSgA2= 45.</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">-2254.03333489213</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.03452620154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001191309401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.26306903135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228542829817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2253.52704551335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.736023518008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.35598723513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828941721784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.41752091467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061533679536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42119224210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003671327438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42144661162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254369514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42156309891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116487288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42156933616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006237254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42180876409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239427932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181451785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005753760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181091869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003599158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181555830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004639607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181568709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181568958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181568972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.42181568979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</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">-2254.42181569</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.247069800129e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.003092736603e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.168052762310e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333556 IEndB=      333556 NGot=   402653184 MDV=   402440275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440275 LenY=   402336150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.67058409e-01 -3.86516202e-01 -6.19940053e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022036869 0.031554676 0.002985506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018466993 -0.033759195 -0.003726109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017325307 0.041594011 0.011207885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011079550 -0.000480265 -0.000021724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017436119 0.005533554 0.001689759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008296574 -0.007119026 -0.003858278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006880447 -0.005262464 0.007680156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006438465 0.006143423 -0.007486593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013806814 -0.003753542 -0.000806543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004370180 -0.003054547 -0.000611361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532386 0.003966767 0.000868994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018145488 -0.020898434 -0.010131795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015279252 0.022920859 0.010803640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018907214 -0.002548712 -0.000485318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003935653 -0.006458883 -0.001508197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779049 0.012839526 0.002526355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014722581 -0.007273361 -0.001661474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007283237 0.008965500 0.002854512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009150841 -0.025506236 -0.006730358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016009286 -0.008892329 -0.003310250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002737347 0.004159212 0.002510565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007786225 -0.003350819 -0.004395277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012945470 0.000683616 0.002283363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008413150 0.002633570 0.005354281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001838212 -0.006538077 -0.006443735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009109312 -0.006467706 -0.001817263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004655580 -0.004350708 -0.005833172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004809766 0.000523300 -0.004498046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005049580 0.003749271 0.005586446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004723299 -0.000002745 0.004604011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000798936 -0.003548445 0.000217246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001035701 0.003392705 -0.000267063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002693094 -0.001873407 0.003664002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521411 -0.000191522 0.003550018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002582561 0.001484451 -0.003793833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000741251 0.000168402 -0.003535914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291635 -0.002152428 -0.000298224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620400 -0.002051568 -0.000368474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004199015 0.002248978 0.000612940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000458265 0.003029275 0.003738776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400629 0.000957202 -0.000153652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005752347 0.005057180 0.000388482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004144261 0.000414700 0.002720333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175550 -0.003417419 -0.003394703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004086680 -0.003068339 -0.000709916</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041594011</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009145356</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43972809919</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974253964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014440451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974242977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974262715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974265219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974265960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974265963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974265968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43974265968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-2254.43974266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.246089233508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.982378932784e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.144273533645e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      333556 IEndB=      333556 NGot=   402653184 MDV=   402440275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402440275 LenY=   402336150</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                     <array dataType="xsd:string" dictRef="x:label" size="322">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="322">-100.704082 -100.703275 -88.119815 -14.061226 -14.006654 -14.004636 -9.986890 -9.977647 -9.975917 -9.975198 -9.971916 -9.971522 -9.951557 -9.949154 -9.932276 -9.926576 -9.923191 -9.922568 -9.922198 -9.919920 -9.919693 -9.906715 -9.906161 -9.905138 -9.904262 -9.899923 -9.182671 -9.181862 -7.721151 -7.008442 -7.007644 -6.994849 -6.994578 -6.994038 -6.993759 -5.742405 -5.738419 -5.733354 -0.906144 -0.903215 -0.847517 -0.795599 -0.793052 -0.780871 -0.775754 -0.732473 -0.721516 -0.714583 -0.701962 -0.691787 -0.672950 -0.667602 -0.643789 -0.611335 -0.601812 -0.578137 -0.568556 -0.561830 -0.543852 -0.532919 -0.517359 -0.509617 -0.491788 -0.474766 -0.470245 -0.450124 -0.447982 -0.445951 -0.440826 -0.427722 -0.418334 -0.406577 -0.399851 -0.393740 -0.393435 -0.391195 -0.386170 -0.385080 -0.378427 -0.373715 -0.369784 -0.368096 -0.359979 -0.357711 -0.349383 -0.340381 -0.334100 -0.333105 -0.314986 -0.313463 -0.305260 -0.297692 -0.283922 -0.272270 -0.269804 -0.268400 -0.267589 -0.257609 -0.245844 -0.237106 -0.231795 -0.224491 -0.219440 -0.204996 -0.182407 -0.106865 -0.064094 -0.056741 -0.049314 -0.040136 -0.034890 -0.023064 -0.007873 0.010952 0.040996 0.050851 0.052949 0.055962 0.071108 0.078626 0.090312 0.094861 0.097265 0.100186 0.101581 0.104294 0.112379 0.118911 0.119599 0.133679 0.136957 0.141296 0.143007 0.143624 0.149615 0.163673 0.165234 0.167064 0.168135 0.172989 0.183278 0.187207 0.199928 0.203408 0.209400 0.213897 0.219152 0.230268 0.232521 0.238736 0.241606 0.248171 0.250416 0.255604 0.257655 0.264251 0.268510 0.274919 0.281592 0.286963 0.291851 0.295855 0.304521 0.309800 0.311235 0.318422 0.322878 0.328154 0.330508 0.334688 0.337742 0.347418 0.349605 0.353855 0.355549 0.357866 0.362641 0.365176 0.372192 0.374716 0.379519 0.384559 0.391071 0.395535 0.398334 0.401434 0.405648 0.408390 0.412216 0.417303 0.418736 0.420661 0.430896 0.436853 0.437581 0.440288 0.446146 0.456240 0.462673 0.475078 0.483289 0.489623 0.502203 0.503603 0.506755 0.512476 0.519896 0.556282 0.562220 0.576386 0.587067 0.588190 0.596389 0.601825 0.610196 0.614526 0.618070 0.622542 0.627906 0.643181 0.657082 0.662167 0.665771 0.666517 0.669675 0.670262 0.696028 0.697993 0.701236 0.708139 0.712409 0.727166 0.739743 0.750425 0.770524 0.793634 0.807061 0.839347 0.853737 0.858251 0.884960 0.891321 0.897659 0.908252 0.911317 0.933230 0.942816 0.946065 0.950078 0.957813 0.961271 0.976001 0.983078 0.992019 0.999624 1.012835 1.021636 1.030627 1.055721 1.061681 1.072823 1.091930 1.099569 1.116781 1.123539 1.137967 1.148376 1.159368 1.169445 1.193370 1.212069 1.229915 1.235777 1.258878 1.296066 1.306329 1.362490 1.392166 1.443731 1.456193 1.473227 1.490626 1.513952 1.523713 5.085403 5.111283 5.206737 5.888694 5.890009 5.891343 5.894428 5.908453 5.909527 7.443147 8.644733 8.659504 22.280495 22.325844 22.457596 22.460507 22.471207 22.489545 22.523253 22.557684 22.559563 22.560451 22.587847 22.596006 22.598306 22.636176 22.670949 22.687672 22.715244 22.738040 22.775894 22.780453 31.521223 31.536235 31.546262 191.705103 217.518353 217.535224</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="322">137.017145 137.017144 121.095841 22.047012 22.045336 22.045375 15.955294 15.957197 15.957671 15.957661 15.957952 15.957986 15.954428 15.954967 15.953655 15.954360 15.954099 15.954065 15.953551 15.954012 15.954238 15.954566 15.955709 15.956143 15.955837 15.954410 21.398437 21.398440 18.392327 20.479849 20.479843 20.497502 20.497879 20.497506 20.497889 17.455439 17.460157 17.469754 1.796292 1.863828 1.928746 1.719048 2.209679 2.247540 1.541920 2.182249 1.750387 2.027466 1.721946 1.735077 1.615648 1.878836 1.913507 1.827498 1.666358 1.691961 1.417652 1.590383 1.519679 1.555852 1.577573 1.127400 1.428637 1.451792 1.134432 1.125067 1.439692 1.137046 1.358106 1.259371 1.466939 1.305749 1.446014 1.326627 1.423281 1.291008 1.166699 1.467671 1.755901 1.514031 1.272359 1.552946 1.365119 1.311158 1.211533 1.653269 1.097254 1.778465 1.346639 1.260862 1.529780 1.414347 1.527956 2.338411 2.163329 2.266058 2.270895 1.618726 1.149290 1.420399 1.943020 1.148792 1.879982 1.463614 1.555152 1.682208 1.498345 1.650097 2.207529 2.232100 1.506209 1.907814 2.119824 1.721965 1.799819 1.635299 1.911572 1.175600 1.530935 1.197217 1.287648 1.482760 1.499535 1.473537 1.545218 1.498244 1.178471 1.767035 1.232945 1.188506 1.260738 1.232942 1.305279 1.292138 1.406240 1.564293 1.379971 1.276397 1.282470 1.339368 1.544690 1.444828 1.242368 1.357760 1.495179 1.332178 1.238659 1.118504 1.334647 1.434438 1.473845 1.499923 1.598774 1.412767 1.448633 1.639735 1.329342 1.380630 1.535010 1.477787 1.443146 1.642397 1.396197 1.690885 1.698499 1.341988 1.853267 1.799190 1.501918 1.623333 2.057434 1.559408 1.599018 1.488243 2.007876 1.818687 1.679897 2.163906 1.661644 1.960839 1.750782 2.301768 2.385671 1.878440 1.765952 1.828416 2.034161 2.052312 1.973323 2.214788 1.569676 1.900946 1.919345 2.087338 2.140206 1.922390 2.062138 1.887815 2.375619 2.849801 1.620660 2.228208 2.089398 1.808761 2.102024 2.206200 2.118661 2.548147 2.341677 2.346030 2.410891 2.366290 2.613491 2.822413 2.798275 2.760348 2.123484 2.845528 2.935411 2.922479 2.491804 2.074152 2.494658 2.658614 2.451318 2.491732 2.760303 2.958315 2.848276 2.551289 3.191782 2.408045 2.145164 2.889331 2.347278 2.511391 2.552915 2.642532 2.841340 2.909666 2.779782 2.938910 2.788203 2.986321 2.920927 2.950389 2.944047 2.920373 2.648036 2.987331 2.928944 2.971448 2.825678 2.936401 2.901112 2.871428 2.827782 3.075168 3.057697 2.818714 2.765146 2.730696 2.858311 2.991598 2.803802 2.595422 2.713741 2.776591 2.661269 2.919715 2.784220 2.704421 2.699226 2.858645 2.776010 2.735166 2.760056 2.896196 2.881690 3.879482 3.095218 3.027179 3.757374 4.117810 13.839316 13.891965 13.870644 16.530990 16.521114 16.521400 16.527611 16.558106 16.562356 29.795758 34.761420 34.769261 57.410248 57.410327 57.402647 57.408809 57.407426 57.406203 57.412354 57.405766 57.402352 57.382013 57.399084 57.402098 57.385630 57.401444 57.392563 57.397219 57.391305 57.401762 57.381888 57.380174 80.070164 80.069244 80.069621 495.290290 561.711234 561.729710</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.246089233508D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9990.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T17:49:23.000+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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.000200 -0.000495 0.356509 -0.175930 -0.005573 -0.046891 -0.389215 -0.389146 0.474807 -0.381510 -0.360872 -0.622503 -0.622448 0.454724 -0.405390 -0.406005 -0.359529 0.363219 0.311723 -0.422146 -0.397043 -0.384221 -0.732443 -0.235505 -0.233721 -0.241455 0.247407 0.250990 0.246171 0.251241 0.235235 0.236564 0.294374 0.270950 0.293845 0.271481 0.234952 0.278311 0.255124 0.240814 0.262327 0.289789 0.229298 0.230146 0.231842</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-14.00464 -9.98689 -9.97765 -9.97592 -9.97520 -9.97192 -9.97152 -9.95156 -9.94915 -9.93228 -9.92658 -9.92319 -9.92257 -9.92220 -9.91992 -9.91969 -9.90672 -9.90616 -9.90514 -9.90426 -9.89992 -9.18267 -9.18186 -7.72115 -7.00844 -7.00764 -6.99485 -6.99458 -6.99404 -6.99376 -5.74241 -5.73842 -5.73335 -0.90614 -0.90322 -0.84752 -0.79560 -0.79305 -0.78087 -0.77575 -0.73247 -0.72152 -0.71458 -0.70196 -0.69179 -0.67295 -0.66760 -0.64379 -0.61133 -0.60181 -0.57814 -0.56856 -0.56183 -0.54385 -0.53292 -0.51736 -0.50962 -0.49179 -0.47477 -0.47024 -0.45012 -0.44798 -0.44595 -0.44083 -0.42772 -0.41833 -0.40658 -0.39985 -0.39374 -0.39344 -0.39120 -0.38617 -0.38508 -0.37843 -0.37372 -0.36978 -0.36810 -0.35998 -0.35771 -0.34938 -0.34038 -0.33410 -0.33310 -0.31499 -0.31346 -0.30526 -0.29769 -0.28392 -0.27227 -0.26980 -0.26840 -0.26759 -0.25761 -0.24584 -0.23711 -0.23180 -0.22449 -0.21944 -0.20500 -0.18241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.10686 -0.06409 -0.05674 -0.04931 -0.04014 -0.03489 -0.02306 -0.00787 0.01095 0.04100 0.05085 0.05295 0.05596 0.07111 0.07863 0.09031 0.09486 0.09727 0.10019 0.10158 0.10429 0.11238 0.11891 0.11960 0.13368 0.13696 0.14130 0.14301 0.14362 0.14961 0.16367 0.16523 0.16706 0.16814 0.17299 0.18328 0.18721 0.19993 0.20341 0.20940 0.21390 0.21915 0.23027 0.23252 0.23874 0.24161 0.24817 0.25042 0.25560 0.25766 0.26425 0.26851 0.27492 0.28159 0.28696 0.29185 0.29585 0.30452 0.30980 0.31123 0.31842 0.32288 0.32815 0.33051 0.33469 0.33774 0.34742 0.34961 0.35386 0.35555 0.35787 0.36264 0.36518 0.37219 0.37472 0.37952 0.38456 0.39107 0.39553 0.39833 0.40143 0.40565 0.40839 0.41222 0.41730 0.41874 0.42066 0.43090 0.43685 0.43758 0.44029 0.44615 0.45624 0.46267 0.47508 0.48329 0.48962 0.50220 0.50360 0.50676 0.51248 0.51990 0.55628 0.56222 0.57639 0.58707 0.58819 0.59639 0.60183 0.61020 0.61453 0.61807 0.62254 0.62791 0.64318 0.65708 0.66217 0.66577 0.66652 0.66967 0.67026 0.69603 0.69799 0.70124 0.70814 0.71241 0.72717 0.73974 0.75043 0.77052 0.79363 0.80706 0.83935 0.85374 0.85825 0.88496 0.89132 0.89766 0.90825 0.91132 0.93323 0.94282 0.94606 0.95008 0.95781 0.96127 0.97600 0.98308 0.99202 0.99962 1.01283 1.02164 1.03063 1.05572 1.06168 1.07282 1.09193 1.09957 1.11678 1.12354 1.13797 1.14838 1.15937 1.16944 1.19337 1.21207 1.22991 1.23578 1.25888 1.29607 1.30633 1.36249 1.39217 1.44373 1.45619 1.47323 1.49063 1.51395 1.52371 5.08540 5.11128 5.20674 5.88869 5.89001 5.89134 5.89443 5.90845 5.90953 7.44315 8.64473 8.65950 22.28049 22.32584 22.45760 22.46051 22.47121 22.48955 22.52325 22.55768 22.55956 22.56045 22.58785 22.59601 22.59831 22.63618 22.67095 22.68767 22.71524 22.73804 22.77589 22.78045 31.52122 31.53624 31.54626 191.70510 217.51835 217.53522</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="322">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="322">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.17889865e-01 -4.88955226e-01 -1.28999729e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2319</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4367 -8.8455 -5.5912 -2.5999 -0.0229 3.7154</array>
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                  </list>
               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2254.4397427</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.093E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.299E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.7333434,-6.5764447,-4.1568987,-1.9329744,-0.0170503,2.7622744</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H19Cl2N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7178899 -0.4889552 -0.1289997</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008207 -0.000004985 0.000003989</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.21" size="3">0.000003250 0.000006044 0.000001342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015143 0.000004339 0.000009077</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        id="a23"
                        x3="-4.71334577"
                        y3="2.2117393"
                        z3="0.53181328"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.1248696"
                        y3="-0.6048294"
                        z3="-0.08051471"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.49099031"
                        y3="-2.38367847"
                        z3="-0.44890583"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.83823135"
                        y3="-1.96153148"
                        z3="-0.36379719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.79431738"
                        y3="1.40203572"
                        z3="1.15668491"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.19490732"
                        y3="0.44284589"
                        z3="0.65446278"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.47602865"
                        y3="-2.05069891"
                        z3="-1.26777267"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.02746018"
                        y3="-1.32324549"
                        z3="-0.82456221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.53960734"
                        y3="-2.28840342"
                        z3="-0.57203127"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90054817"
                        y3="1.93798352"
                        z3="0.52998651"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.51098725"
                        y3="2.2208457"
                        z3="-1.25286976"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.96444816"
                        y3="1.25478205"
                        z3="-1.72091152"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.16608782"
                        y3="-2.81748297"
                        z3="1.16014794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.78113852"
                        y3="-2.11027017"
                        z3="1.5540272"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.09297418"
                        y3="-2.06649829"
                        z3="-0.53761416"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.42973736"
                        y3="2.10934236"
                        z3="0.56952488"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.94779506"
                        y3="-0.77502268"
                        z3="-0.20441795"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.32314739"
                        y3="1.36396514"
                        z3="0.33324566"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.3954816"
                        y3="-1.77417443"
                        z3="-0.31585871"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.61917548"
                        y3="2.79921188"
                        z3="0.66128922"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.1653014"
                        y3="-0.2674869"
                        z3="-0.01292468"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.258332"
                        y3="-3.43199534"
                        z3="-0.66767005"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.65367701"
                        y3="-2.67736976"
                        z3="-0.51570188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.20509999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000256090</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H19Cl2N3S)]</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="7.56264"
                        y3="3.19091"
                        z3="-0.37521"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.98242"
                        y3="-4.11136"
                        z3="0.18571"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.12358"
                        y3="2.9958"
                        z3="0.70189"/>
                  <atom elementType="N"
                        id="a4"
                        x3="5.34912"
                        y3="-0.30392"
                        z3="-0.04771"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.99268"
                        y3="1.27714"
                        z3="0.32265"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.27899"
                        y3="0.38792"
                        z3="0.1313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.21969"
                        y3="0.83177"
                        z3="0.3129"/>
                  <atom elementType="C"
                        id="a8"
                        x3="6.01848"
                        y3="-1.55778"
                        z3="-0.44236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.94668"
                        y3="-0.19387"
                        z3="-0.02523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.1073"
                        y3="-1.31473"
                        z3="-0.32508"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.30593"
                        y3="1.04944"
                        z3="0.29931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.44355"
                        y3="1.76174"
                        z3="-0.89504"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.14351"
                        y3="-2.51841"
                        z3="0.7558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.07633"
                        y3="0.04252"
                        z3="0.02019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.71054"
                        y3="-1.19034"
                        z3="-0.3036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.91207"
                        y3="1.15817"
                        z3="0.32256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.37463"
                        y3="0.14068"
                        z3="0.03539"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.72021"
                        y3="-0.09664"
                        z3="0.03233"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.59911"
                        y3="0.84946"
                        z3="0.23471"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.37104"
                        y3="1.34073"
                        z3="0.33752"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-7.0776"
                        y3="0.31842"
                        z3="0.11554"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.44203"
                        y3="-1.46131"
                        z3="-0.2532"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.71335"
                        y3="2.21174"
                        z3="0.53181"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-8.12487"
                        y3="-0.60483"
                        z3="-0.08052"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.49099"
                        y3="-2.38368"
                        z3="-0.44891"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.83823"
                        y3="-1.96153"
                        z3="-0.3638"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.79432"
                        y3="1.40204"
                        z3="1.15668"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.19491"
                        y3="0.44285"
                        z3="0.65446"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.47603"
                        y3="-2.0507"
                        z3="-1.26777"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.02746"
                        y3="-1.32325"
                        z3="-0.82456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.53961"
                        y3="-2.2884"
                        z3="-0.57203"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90055"
                        y3="1.93798"
                        z3="0.52999"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.51099"
                        y3="2.22085"
                        z3="-1.25287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.96445"
                        y3="1.25478"
                        z3="-1.72091"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.16609"
                        y3="-2.81748"
                        z3="1.16015"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.78114"
                        y3="-2.11027"
                        z3="1.55403"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.09297"
                        y3="-2.0665"
                        z3="-0.53761"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.42974"
                        y3="2.10934"
                        z3="0.56953"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.9478"
                        y3="-0.77502"
                        z3="-0.20442"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-7.32315"
                        y3="1.36397"
                        z3="0.33325"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.39548"
                        y3="-1.77417"
                        z3="-0.31586"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.61918"
                        y3="2.79921"
                        z3="0.66129"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-9.1653"
                        y3="-0.26749"
                        z3="-0.01293"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.25833"
                        y3="-3.4320"
                        z3="-0.66767"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-8.65368"
                        y3="-2.67737"
                        z3="-0.5157"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C20H19Cl2N3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">385.20509999999973</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/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/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-11439.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=000256090-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">000256090</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="45">3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000074 0.000022 0.125010 0.025752</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.077430e-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">2337.5764095237</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">105</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">105</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="7.562635"
                                 y3="3.190915"
                                 z3="-0.375214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.982423"
                                 y3="-4.111364"
                                 z3="0.18571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.123579"
                                 y3="2.995797"
                                 z3="0.701891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.349122"
                                 y3="-0.303922"
                                 z3="-0.047713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.99268"
                                 y3="1.277142"
                                 z3="0.322649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.278987"
                                 y3="0.387923"
                                 z3="0.1313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.219688"
                                 y3="0.831774"
                                 z3="0.312898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.018477"
                                 y3="-1.557775"
                                 z3="-0.442364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.946684"
                                 y3="-0.193872"
                                 z3="-0.025226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.107303"
                                 y3="-1.314733"
                                 z3="-0.325076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.305927"
                                 y3="1.049439"
                                 z3="0.299306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.443548"
                                 y3="1.761742"
                                 z3="-0.895038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.143515"
                                 y3="-2.518409"
                                 z3="0.7558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.076334"
                                 y3="0.042521"
                                 z3="0.02019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.710541"
                                 y3="-1.190336"
                                 z3="-0.3036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.912065"
                                 y3="1.158166"
                                 z3="0.322562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.374633"
                                 y3="0.14068"
                                 z3="0.035391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.720207"
                                 y3="-0.096644"
                                 z3="0.032334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.59911"
                                 y3="0.849457"
                                 z3="0.234714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.371036"
                                 y3="1.340726"
                                 z3="0.337515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.077597"
                                 y3="0.31842"
                                 z3="0.115541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.442029"
                                 y3="-1.46131"
                                 z3="-0.2532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.713346"
                                 y3="2.211739"
                                 z3="0.531813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.12487"
                                 y3="-0.604829"
                                 z3="-0.080515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.49099"
                                 y3="-2.383678"
                                 z3="-0.448906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.838231"
                                 y3="-1.961531"
                                 z3="-0.363797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.794317"
                                 y3="1.402036"
                                 z3="1.156685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.194907"
                                 y3="0.442846"
                                 z3="0.654463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.476029"
                                 y3="-2.050699"
                                 z3="-1.267773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.02746"
                                 y3="-1.323245"
                                 z3="-0.824562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.539607"
                                 y3="-2.288403"
                                 z3="-0.572031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.900548"
                                 y3="1.937984"
                                 z3="0.529987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.510987"
                                 y3="2.220846"
                                 z3="-1.25287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.964448"
                                 y3="1.254782"
                                 z3="-1.720912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.166088"
                                 y3="-2.817483"
                                 z3="1.160148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.781139"
                                 y3="-2.11027"
                                 z3="1.554027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.092974"
                                 y3="-2.066498"
                                 z3="-0.537614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.429737"
                                 y3="2.109342"
                                 z3="0.569525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.947795"
                                 y3="-0.775023"
                                 z3="-0.204418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.323147"
                                 y3="1.363965"
                                 z3="0.333246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.395482"
                                 y3="-1.774174"
                                 z3="-0.315859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.619175"
                                 y3="2.799212"
                                 z3="0.661289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.165301"
                                 y3="-0.267487"
                                 z3="-0.012925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.258332"
                                 y3="-3.431995"
                                 z3="-0.66767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-8.653677"
                                 y3="-2.67737"
                                 z3="-0.515702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H19Cl2N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.20509999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.346738 0.000000 10.742132 12.365656 0.000000 4.149793 4.149551 9.123416 0.000000 8.794484 9.625851 2.763753 6.546402 0.000000 11.209553 11.204601 2.674085 8.657653 2.460594 0.000000 2.800456 5.003254 9.598487 1.475714 7.226112 9.510773 0.000000 4.993895 2.800801 10.277233 1.475104 7.601205 9.516179 2.514130 0.000000 4.965317 4.960539 7.790463 1.406929 5.165483 7.250745 2.516510 2.515266 0.000000 6.336668 4.806101 7.645863 2.474757 4.893590 6.625105 3.834246 2.923655 1.432061 0.000000 4.812532 6.337461 6.729705 2.475208 4.304697 6.620190 2.921911 3.834784 1.435867 2.453286 0.000000 1.888149 5.995980 9.777678 2.486503 7.550833 9.872610 1.540800 3.377098 3.288667 4.573848 3.431982 0.000000 5.990782 1.888458 10.783710 2.486091 8.094387 9.880299 3.380191 1.540795 3.292346 3.440307 4.581466 4.597279 0.000000 7.220861 7.222468 5.179365 4.287348 2.428289 4.370408 5.211784 5.215331 2.880426 2.467019 2.462291 5.709672 5.725016 0.000000 7.310779 6.046864 6.473286 3.753729 3.713225 5.251231 4.980101 4.325804 2.463893 1.402455 2.815199 5.609449 4.747353 1.423726 0.000000 6.045486 7.314042 5.373871 3.753421 2.907181 5.251369 4.319982 4.982376 2.467517 2.821925 1.398290 4.730876 5.622283 1.426373 2.438883 0.000000 8.513093 8.498750 4.019032 5.741598 1.325159 2.916436 6.636241 6.632108 4.334672 3.791048 3.800265 7.069734 7.076440 1.454363 2.496892 2.519272 0.000000 13.689705 13.322849 4.093162 11.071559 4.931641 2.490814 11.979222 11.838790 9.667551 8.918319 9.102520 12.339796 12.129973 6.797976 7.518313 7.740178 5.350840 0.000000 12.400100 12.599367 2.646171 10.018851 3.632765 1.402296 10.819095 10.908087 8.613170 8.024082 7.907830 11.137724 11.270228 5.736535 6.652987 6.519081 4.288158 1.480852 0.000000 10.129610 10.827536 1.854279 7.902791 1.379902 1.332191 8.605822 8.910300 6.511540 6.123944 5.684560 8.910294 9.357642 3.697349 4.845263 4.287016 2.348833 3.657337 2.283906 0.000000 14.927440 14.741508 4.811072 12.443364 6.163461 3.799278 13.308654 13.241545 11.037075 10.324414 10.410847 13.635462 13.537183 8.159155 8.926556 9.031171 6.705799 1.421868 2.537538 4.821421 0.000000 13.812291 12.711508 5.114021 10.854986 5.256180 2.871629 11.898502 11.462473 9.476619 8.550891 9.117887 12.331543 11.677344 6.695170 7.157879 7.827890 5.322420 1.421698 2.507632 4.198970 2.445095 0.000000 12.348328 13.300091 1.780739 10.388343 3.841950 2.354592 11.021954 11.416229 9.005186 8.621648 8.106401 11.256762 11.844657 6.203842 7.316991 6.711920 4.833234 2.567466 1.398975 2.506558 3.057388 3.826031 0.000000 16.142873 15.511188 6.212051 13.477391 7.387320 4.951061 14.421683 14.180032 12.078674 11.257241 11.556123 14.781844 14.420403 9.224498 9.855349 10.198563 7.786873 2.460364 3.826918 6.088230 1.409825 2.821527 4.466150 0.000000 15.119057 13.598548 6.450003 12.028075 6.650437 4.281983 13.133195 12.536703 10.673322 9.658427 10.407963 13.589916 12.692525 7.960583 8.289167 9.151566 6.634512 2.460939 3.807848 5.609248 2.822063 1.410455 5.023911 2.443272 0.000000 16.239905 14.985844 6.923780 13.294881 7.604063 5.152840 14.348713 13.862812 11.921555 10.964696 11.562781 14.768690 14.037551 9.145116 9.580053 10.260208 7.764273 2.849693 4.330332 6.425493 2.450817 2.450354 5.289916 1.415292 1.414394 0.000000 2.945123 5.722934 9.070600 2.135197 6.839192 9.187202 1.103683 3.371600 2.712487 4.098353 2.655468 2.181847 3.956329 5.039768 5.052727 3.978331 6.395644 11.665953 10.448861 8.206570 12.959335 11.680839 10.557323 14.117434 12.955243 14.123449 0.000000 2.957591 4.583198 10.629721 2.111311 8.236670 10.487095 1.104076 2.567002 3.379103 4.555995 3.951994 2.169097 3.143998 6.164373 5.802020 5.341373 7.600822 12.941339 11.808487 9.613215 14.283217 12.811784 12.039540 15.373138 14.018218 15.258215 1.770289 0.000000 5.711839 2.937376 10.163659 2.134451 7.446352 9.195357 3.370490 1.103868 2.707513 2.653523 4.095844 3.950915 2.181545 5.039617 3.981049 5.052506 6.382055 11.439594 10.591355 8.697996 12.849895 10.980926 11.190632 13.728968 11.999623 13.345210 4.230920 3.587102 0.000000 4.567928 2.965853 11.136776 2.111713 8.508863 10.491169 2.567181 1.104141 3.377218 3.951859 4.554395 3.140552 2.169636 6.163994 5.344033 5.800048 7.594312 12.835180 11.875177 9.837626 14.231356 12.483336 12.336223 15.187588 13.565181 14.886520 3.587916 2.309682 1.769905 0.000000 6.800472 3.968670 8.599052 2.736315 5.835682 7.358710 4.207308 2.587552 2.202673 1.093575 3.457604 4.994085 2.931958 3.442622 2.150183 3.915102 4.646577 9.534842 8.759893 6.995252 10.954145 9.025271 9.464723 11.795594 10.031805 11.384437 4.657415 4.724958 2.071302 3.627729 0.000000 3.974935 6.797874 7.105412 2.730979 4.942002 7.355771 2.578612 4.201359 2.203452 3.455508 1.093755 2.920378 4.994130 3.439311 3.908629 2.145974 4.663915 9.846131 8.574163 6.302898 11.104703 9.972579 8.618243 12.306473 11.296860 12.401774 2.065515 3.619908 4.650126 4.716778 4.382587 0.000000 2.433223 6.658192 8.886921 2.802331 6.757997 9.085107 2.209843 3.897748 3.128101 4.374793 2.940023 1.099314 5.186076 5.102149 5.194292 4.069830 6.373949 11.539594 10.310561 8.088895 12.804851 11.598542 10.378929 13.974815 12.880041 14.017288 2.560602 3.103996 4.271714 3.878623 4.968220 2.419112 0.000000 2.432559 5.694827 10.519952 2.799720 8.215384 10.445578 2.206805 3.231102 3.752446 4.840282 4.184283 1.100188 4.587483 6.258666 5.965812 5.450843 7.628102 12.876362 11.734762 9.560113 14.192546 12.784835 11.931530 15.291716 13.996614 15.208739 3.109896 2.520864 3.653345 2.730135 5.060002 3.862744 1.806901 0.000000 6.648430 2.433666 10.135226 2.794713 7.442969 9.091339 3.891655 2.209406 3.126562 2.950041 4.376566 5.179285 1.099230 5.119103 4.090351 5.205382 6.380862 11.277692 10.471961 8.647292 12.681992 10.787442 11.103652 13.530878 11.775598 13.121257 4.266031 3.873186 2.564921 3.104276 2.434299 4.961165 5.596997 5.302636 0.000000 5.695197 2.432526 11.175934 2.806980 8.568729 10.462851 3.242106 2.207370 3.768389 4.202497 4.861603 4.593949 1.100140 6.287445 5.477958 5.992250 7.653633 12.753583 11.832609 9.856550 14.143279 12.373078 12.322657 15.070739 13.425196 14.745377 3.669876 2.738397 3.109568 2.517492 3.880642 5.072950 5.315122 4.699192 1.806566 0.000000 8.338062 6.276168 6.703918 4.632653 4.033601 5.058228 5.950340 4.952621 3.451511 2.160519 3.912373 6.588764 5.233078 2.181601 1.097183 3.436462 2.711796 7.115097 6.441980 4.937043 8.536549 6.569125 7.291114 9.344199 7.591112 8.933513 6.083092 6.704584 4.443484 5.987728 2.456917 5.005809 6.197721 6.848745 4.476230 6.060701 0.000000 6.298791 8.347264 4.640691 4.643964 2.573249 5.032634 4.964037 5.960554 3.463170 3.916482 2.171751 5.234890 6.608364 2.167582 3.424773 1.094699 2.723358 7.501776 6.168177 3.884646 8.705644 7.787657 6.144052 9.953883 9.163097 10.165546 4.460336 6.001800 6.087207 6.712722 5.009477 2.477062 4.471035 6.050570 6.211502 6.885628 4.333221 0.000000 9.390700 8.612301 4.446855 6.316459 2.119244 2.626710 7.363574 7.014147 4.932116 4.092635 4.655808 7.845004 7.365330 2.194522 2.692410 3.491952 1.106587 4.826196 4.020432 2.606856 6.234779 4.546593 4.862320 7.180162 5.777072 6.993662 7.214448 8.277951 6.635027 8.018093 4.749972 5.604122 7.196551 8.308035 6.588873 8.038124 2.437963 3.817225 0.000000 15.014199 15.318300 4.520525 12.787235 6.331071 4.165173 13.553303 13.679805 11.382638 10.789027 10.633781 13.827104 14.021497 8.508554 9.409439 9.237511 7.061656 2.189371 2.773951 4.952167 1.095835 3.444518 2.751220 2.165666 3.917790 3.436583 13.143339 14.550791 13.343242 14.645871 11.496032 11.240086 12.960131 14.434918 13.196563 14.577088 9.130036 8.787741 6.746070 0.000000 12.948058 11.626296 5.040454 9.858542 4.614898 2.474101 10.948431 10.416975 8.495502 7.516845 8.225747 11.415898 10.619454 5.775299 6.133884 6.985080 4.467356 2.165697 2.688500 3.771986 3.429110 1.094107 4.087430 3.915494 2.186401 3.448177 10.774447 11.840347 9.921156 11.443152 7.955859 9.127962 10.722700 11.840471 9.730915 11.336944 5.500707 7.056825 3.591277 4.340562 0.000000 13.228299 14.379934 2.503656 11.420843 4.882195 3.401718 12.006284 12.475429 10.046667 9.697880 9.102208 12.206874 12.909179 7.269126 8.400729 7.715397 5.913101 2.965093 2.241438 3.575251 2.929021 4.361160 1.087389 4.291419 5.371680 5.351606 11.509358 13.028937 12.261585 13.384311 10.549322 9.559502 11.308361 12.899911 12.170375 13.366667 8.376482 7.083184 5.945283 2.251903 4.834057 0.000000 17.085539 16.600116 6.903795 14.514510 8.324075 5.924446 15.427651 15.244552 13.112197 12.321159 12.544453 15.764900 15.492496 10.246379 10.918795 11.173767 8.800272 3.449624 4.707334 6.990794 2.172164 3.917359 5.124764 1.095840 3.438064 2.180369 15.097863 16.389216 14.802805 16.247427 12.876777 13.261797 14.937292 16.291204 14.603674 16.128860 10.428036 10.873978 8.235391 2.484955 5.011292 4.736477 0.000000 15.328653 13.285608 7.281407 12.037532 7.133288 4.909850 13.222792 12.421091 10.725695 9.608085 10.606288 13.724589 12.516658 8.145105 8.286164 9.423668 6.919264 3.450239 4.679545 6.237013 3.917937 2.172955 5.973062 3.438253 1.095881 2.179606 13.113446 14.062435 11.830610 13.453019 9.864916 11.553090 13.069581 14.068302 11.586022 13.293258 7.478181 9.557378 5.956165 5.013671 2.518403 6.403327 4.346639 0.000000 17.246022 15.717377 8.015569 14.210230 8.662094 6.221087 15.304171 14.714991 12.852137 11.841189 12.553305 15.740896 14.852571 10.117218 10.472501 11.271598 8.762858 3.945344 5.425970 7.506308 3.443436 3.444182 6.366073 2.182762 2.183559 1.095652 15.105726 16.195143 14.163577 15.742525 12.199617 13.416539 15.005787 16.150547 13.921710 15.583290 9.765800 11.214525 7.943327 4.338596 4.357514 6.370750 2.514375 2.515995 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H19Cl2N3S</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="6.771655"
                                 y3="-3.341169"
                                 z3="0.429412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.420024"
                                 y3="3.957534"
                                 z3="-0.332068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.914895"
                                 y3="-2.82907"
                                 z3="-0.534331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.667973"
                                 y3="0.213222"
                                 z3="0.027402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.725404"
                                 y3="-1.170635"
                                 z3="-0.227651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.979455"
                                 y3="-0.202565"
                                 z3="-0.036296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.497158"
                                 y3="-0.959824"
                                 z3="-0.310455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.382011"
                                 y3="1.455218"
                                 z3="0.378868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.262552"
                                 y3="0.148226"
                                 z3="0.023587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.463328"
                                 y3="1.303735"
                                 z3="0.300787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.578275"
                                 y3="-1.082203"
                                 z3="-0.258409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.705448"
                                 y3="-1.86238"
                                 z3="0.920833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.523518"
                                 y3="2.377346"
                                 z3="-0.847389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.385744"
                                 y3="0.004072"
                                 z3="0.016704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.063129"
                                 y3="1.224249"
                                 z3="0.298327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.181457"
                                 y3="-1.146177"
                                 z3="-0.263125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.067709"
                                 y3="-0.047262"
                                 z3="0.020372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.402457"
                                 y3="0.363673"
                                 z3="0.075919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.314891"
                                 y3="-0.623663"
                                 z3="-0.111937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.105171"
                                 y3="-1.189777"
                                 z3="-0.225434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.7734"
                                 y3="-0.009221"
                                 z3="0.01957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.077108"
                                 y3="1.726038"
                                 z3="0.319508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.476456"
                                 y3="-1.989299"
                                 z3="-0.36897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-8.787997"
                                 y3="0.952708"
                                 z3="0.200936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.093424"
                                 y3="2.687132"
                                 z3="0.500568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-8.454475"
                                 y3="2.306778"
                                 z3="0.442406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.04357"
                                 y3="-1.539367"
                                 z3="-1.132953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.480221"
                                 y3="-0.612517"
                                 z3="-0.673705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.865642"
                                 y3="1.988437"
                                 z3="1.195914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.387436"
                                 y3="1.198814"
                                 z3="0.756366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.929668"
                                 y3="2.269374"
                                 z3="0.515204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.141188"
                                 y3="-1.995717"
                                 z3="-0.470353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.762956"
                                 y3="-2.280729"
                                 z3="1.301861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.252257"
                                 y3="-1.349686"
                                 z3="1.726164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.551442"
                                 y3="2.696588"
                                 z3="-1.249207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.138061"
                                 y3="1.926502"
                                 z3="-1.640726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.476925"
                                 y3="2.126231"
                                 z3="0.514209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.665846"
                                 y3="-2.087718"
                                 z3="-0.477634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.608192"
                                 y3="0.892943"
                                 z3="0.240432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.055058"
                                 y3="-1.051919"
                                 z3="-0.16564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.02036"
                                 y3="2.006354"
                                 z3="0.361663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.402207"
                                 y3="-2.550416"
                                 z3="-0.471677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-9.839479"
                                 y3="0.6476"
                                 z3="0.154479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.824549"
                                 y3="3.733048"
                                 z3="0.6869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-9.244585"
                                 y3="3.052717"
                                 z3="0.582959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C20H19Cl2N3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">385.20509999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H19Cl2N3S/c21-10-12-25(13-11-22)18-8-6-16(7-9-18)14-23-20-24-19(15-26-20)17-4-2-1-3-5-17/h1-9,14-15H,10-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,21,22,15,16,10,11,12,13,7,8,17,23,14,18,9,19,20,1,2,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:45ClClSNN2N2CCC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s9;s9;s1s7;s2s8;;s10s14;s11s14;s5s14;;s6s18;s3s5s6;s18;s18;s3s19;s21;s22;s24s25;s7;s7;s8;s8;s10;s11;s12;s12;s13;s13;s15;s16;s17;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2735615 0.0440673 0.0383579</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= 21321 NPrTT= 105711 LenC2= 14537 LenP2D= 43483.</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= 322 RedAO= T EigKep= 5.23D-04 NBF= 322</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 282 283 283 283 284 MxSgAt= 45 MxSgA2= 45.</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">-2254.05916175314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.00150137631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.057660376827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.25891961419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257418237881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2253.55946226044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.699457353749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.37765619699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.818193936543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43342917609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055772979105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43905294281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005623766716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43940166081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348717998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43953165179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129990980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43953633451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004682721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43972635837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190023866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973112970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004771325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43972710458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004025123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973239648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005291903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973255211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973255651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973255693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973255701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.43973255700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-2254.43973256</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.246089418109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.982379498485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.144273938296e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      334084 IEndB=      334084 NGot=   939524096 MDV=   939310659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939310659 LenY=   939206534</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523320 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 560000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.71D+03 4.52D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 5.60D+02 4.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 1.91D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.59D-03 6.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 9.23D-07 7.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 5.36D-11 6.35D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 5.54D-15 1.14D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 138 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 375.18 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">683.096 14.375 315.680 2.041 29.353 126.759</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1194.265 107.736 686.841 18.363 97.397 205.019</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">PT5496.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-12T18:12:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-100.70408 -100.70327 -88.11981 -14.06121 -14.00665 -14.00464 -9.98689 -9.97764 -9.97592 -9.97520 -9.97191 -9.97152 -9.95155 -9.94915 -9.93227 -9.92657 -9.92319 -9.92256 -9.92219 -9.91991 -9.91969 -9.90671 -9.90616 -9.90513 -9.90426 -9.89992 -9.18267 -9.18186 -7.72115 -7.00844 -7.00765 -6.99485 -6.99458 -6.99404 -6.99376 -5.74240 -5.73842 -5.73335 -0.90614 -0.90321 -0.84751 -0.79560 -0.79305 -0.78087 -0.77575 -0.73247 -0.72151 -0.71458 -0.70196 -0.69178 -0.67295 -0.66760 -0.64379 -0.61133 -0.60181 -0.57814 -0.56855 -0.56183 -0.54385 -0.53292 -0.51736 -0.50961 -0.49179 -0.47476 -0.47025 -0.45012 -0.44798 -0.44595 -0.44082 -0.42772 -0.41833 -0.40658 -0.39985 -0.39374 -0.39343 -0.39119 -0.38617 -0.38508 -0.37843 -0.37371 -0.36978 -0.36810 -0.35998 -0.35771 -0.34938 -0.34038 -0.33409 -0.33310 -0.31498 -0.31346 -0.30526 -0.29769 -0.28392 -0.27227 -0.26980 -0.26840 -0.26759 -0.25761 -0.24584 -0.23710 -0.23179 -0.22449 -0.21944 -0.20499 -0.18240</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="217">-0.10686 -0.06409 -0.05674 -0.04931 -0.04013 -0.03489 -0.02306 -0.00787 0.01095 0.04100 0.05086 0.05295 0.05597 0.07111 0.07865 0.09032 0.09486 0.09727 0.10019 0.10159 0.10430 0.11239 0.11891 0.11960 0.13368 0.13696 0.14130 0.14302 0.14363 0.14962 0.16367 0.16524 0.16708 0.16814 0.17300 0.18328 0.18721 0.19994 0.20342 0.20941 0.21392 0.21916 0.23028 0.23253 0.23874 0.24161 0.24818 0.25042 0.25562 0.25766 0.26426 0.26854 0.27494 0.28160 0.28697 0.29187 0.29587 0.30453 0.30980 0.31123 0.31843 0.32288 0.32816 0.33052 0.33469 0.33774 0.34743 0.34961 0.35386 0.35556 0.35787 0.36266 0.36518 0.37220 0.37474 0.37955 0.38456 0.39108 0.39555 0.39834 0.40145 0.40567 0.40842 0.41224 0.41732 0.41873 0.42067 0.43091 0.43686 0.43759 0.44029 0.44615 0.45624 0.46268 0.47509 0.48329 0.48964 0.50222 0.50362 0.50676 0.51248 0.51990 0.55629 0.56223 0.57640 0.58707 0.58820 0.59639 0.60184 0.61021 0.61453 0.61807 0.62255 0.62791 0.64318 0.65709 0.66216 0.66578 0.66652 0.66968 0.67025 0.69604 0.69801 0.70124 0.70814 0.71241 0.72718 0.73976 0.75044 0.77052 0.79364 0.80706 0.83935 0.85373 0.85825 0.88496 0.89133 0.89766 0.90825 0.91132 0.93324 0.94282 0.94607 0.95009 0.95782 0.96128 0.97601 0.98308 0.99202 0.99961 1.01286 1.02163 1.03066 1.05571 1.06168 1.07282 1.09193 1.09957 1.11678 1.12354 1.13798 1.14838 1.15936 1.16946 1.19338 1.21207 1.22992 1.23578 1.25887 1.29608 1.30633 1.36249 1.39217 1.44374 1.45620 1.47324 1.49063 1.51396 1.52372 5.08540 5.11129 5.20674 5.88869 5.89000 5.89134 5.89441 5.90845 5.90952 7.44315 8.64474 8.65951 22.28050 22.32585 22.45760 22.46051 22.47121 22.48955 22.52326 22.55769 22.55957 22.56045 22.58785 22.59601 22.59831 22.63618 22.67095 22.68768 22.71525 22.73804 22.77590 22.78046 31.52124 31.53624 31.54626 191.70511 217.51835 217.53522</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.047983 -0.049008 0.302008 -0.164617 -0.003333 -0.057943 -0.392576 -0.391508 0.449119 -0.371095 -0.347370 -0.584429 -0.584434 0.452334 -0.395653 -0.404871 -0.359230 0.339608 0.343633 -0.395484 -0.354273 -0.370942 -0.703429 -0.240065 -0.231301 -0.240853 0.254605 0.251502 0.253258 0.251901 0.235532 0.235805 0.294953 0.269472 0.293729 0.270292 0.233269 0.279280 0.255587 0.214327 0.268840 0.263066 0.224862 0.225158 0.228257</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.047983 -0.049008 0.302008 -0.164617 -0.003333 -0.057943 0.113531 0.113650 0.449119 -0.135564 -0.111565 -0.020004 -0.020412 0.452334 -0.162385 -0.125591 -0.103643 0.339608 0.343633 -0.395484 -0.139946 -0.102101 -0.440363 -0.015203 -0.006143 -0.012597</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">7.34890794e-01 4.68752322e-01 1.07130532e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.83096491e+02 1.43746108e+01 3.15680051e+02 2.04131070e+00 2.93533748e+01 1.26758649e+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">-12.8788 -4.6199 0.0025 0.0025 0.0029 0.3159 3.4493 13.4842 21.0246</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">-10.9433 13.1142 21.0209 25.7020 29.3732 42.4697 55.1427 61.6834 86.1355 95.1769 108.1466 126.8107 136.3249 159.1411 182.9994 203.9519 211.6829 242.3820 242.6294 249.4070 286.8889 299.7342 311.2300 333.2295 388.2672 393.2106 402.2399 403.5164 425.2987 471.5296 476.9794 516.6385 535.0086 542.0460 586.2293 596.9648 616.6605 632.6599 657.4440 664.2006 674.6821 696.2819 702.9996 703.7538 740.2136 747.8159 762.3180 784.5769 790.1836 791.0219 810.1473 813.4789 831.3855 851.9407 859.7437 891.3921 930.3701 946.2892 951.0932 981.1617 985.8664 989.3095 994.9029 996.2034 998.8796 1000.9820 1020.1100 1034.2493 1035.1034 1036.0232 1041.5785 1078.6479 1108.5893 1117.9120 1139.6135 1171.6060 1182.3347 1188.8523 1198.5713 1205.5430 1217.4816 1255.1448 1257.8396 1260.8218 1277.8910 1289.4053 1291.3811 1319.7171 1329.5934 1342.3338 1353.0386 1354.1969 1375.1504 1382.5362 1392.6055 1433.8495 1444.6540 1445.2534 1458.3931 1461.2084 1461.7333 1485.5675 1504.4233 1513.5469 1518.4855 1541.5443 1569.4917 1587.3082 1615.5349 1627.5282 3007.5392 3019.4044 3024.4036 3063.8597 3064.1471 3075.2326 3080.6572 3123.6016 3124.4765 3131.7108 3144.8841 3147.4924 3148.3802 3148.9257 3158.8943 3162.1776 3169.3014 3170.1829 3239.7249</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">4.9602 5.9416 10.0527 7.9910 15.6883 8.6974 4.7216 5.1218 5.4892 5.7638 3.1575 3.3658 3.5022 5.8467 3.8485 7.5895 4.4405 4.5119 6.2806 5.2883 3.7709 5.4275 6.8099 5.7425 4.0597 3.9128 2.8232 5.6341 3.1531 4.7835 3.6334 2.7507 4.3013 4.9297 4.5508 9.0189 6.5128 7.1978 7.5208 7.4768 3.4661 1.9296 5.1774 5.0773 3.3865 1.3631 5.7575 1.1277 1.1762 2.2753 1.3233 5.6438 1.5701 1.2553 5.2541 7.0600 1.4596 1.4966 2.4071 1.3757 1.3811 6.2019 2.8960 1.5513 1.4245 1.3356 3.0347 1.8508 4.0928 2.4469 2.2810 1.6345 3.1327 1.6092 1.4369 1.0575 1.6076 1.1461 1.1767 1.6216 2.0702 1.1688 1.1862 1.6608 1.3166 2.6915 1.1838 1.6002 1.6885 2.0908 1.3246 1.3633 4.8120 6.6685 1.9003 2.5071 4.0107 3.4595 3.3456 1.0989 1.1312 1.1025 1.1393 4.0122 2.9648 6.6241 5.5288 6.2414 6.0728 6.4280 1.0876 1.0602 1.0608 1.0572 1.0578 1.1032 1.1040 1.0846 1.0891 1.0880 1.0936 1.1004 1.1093 1.1003 1.0966 1.0936 1.0963 1.0991 1.0946</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0003 0.0006 0.0026 0.0031 0.0080 0.0092 0.0085 0.0115 0.0240 0.0308 0.0218 0.0319 0.0383 0.0872 0.0759 0.1860 0.1172 0.1562 0.2178 0.1938 0.1829 0.2873 0.3886 0.3757 0.3606 0.3564 0.2691 0.5405 0.3360 0.6266 0.4870 0.4326 0.7254 0.8534 0.9215 1.8937 1.4592 1.6974 1.9153 1.9434 0.9296 0.5512 1.5076 1.4816 1.0932 0.4491 1.9713 0.4090 0.4327 0.8388 0.5117 2.2005 0.6394 0.5368 2.2881 3.3052 0.7444 0.7896 1.2829 0.7803 0.7909 3.5763 1.6889 0.9071 0.8374 0.7884 1.8606 1.1664 2.5836 1.5474 1.4580 1.1205 2.2683 1.1849 1.0995 0.8552 1.3241 0.9544 0.9960 1.3886 1.8079 1.0848 1.1057 1.5555 1.2668 2.6365 1.1631 1.6421 1.7587 2.2196 1.4287 1.4730 5.3614 7.5098 2.1713 3.0369 4.9317 4.2574 4.1925 1.3824 1.4240 1.4336 1.5193 5.4153 4.0278 9.2745 8.0241 9.2652 9.3384 10.0319 5.7963 5.6949 5.7169 5.8473 5.8514 6.1469 6.1729 6.2347 6.2641 6.2868 6.3728 6.4228 6.4786 6.4284 6.4470 6.4431 6.4877 6.5080 6.7692</array>
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      </module>
   </module>
</module>
