<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.54039"
                        y3="-2.74667"
                        z3="-0.6659"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.78463"
                        y3="0.05378"
                        z3="0.49785"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.85642"
                        y3="0.74518"
                        z3="-1.97208"/>
                  <atom elementType="P"
                        id="a4"
                        x3="4.13068"
                        y3="0.12288"
                        z3="-0.20885"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.49782"
                        y3="-1.14606"
                        z3="0.87788"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.93394"
                        y3="1.25875"
                        z3="1.2989"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.02633"
                        y3="-0.99581"
                        z3="0.34882"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.09634"
                        y3="1.20585"
                        z3="1.02605"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.50737"
                        y3="-0.69505"
                        z3="0.13801"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.1543"
                        y3="0.3979"
                        z3="-1.14608"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.06923"
                        y3="1.81638"
                        z3="-1.58543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.24255"
                        y3="-0.40898"
                        z3="-1.76316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.07626"
                        y3="-0.28818"
                        z3="0.41785"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.10649"
                        y3="2.75414"
                        z3="-0.97142"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.62764"
                        y3="-0.19937"
                        z3="-1.15339"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.53538"
                        y3="-1.47344"
                        z3="-0.08261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.20333"
                        y3="0.69848"
                        z3="0.90649"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.84368"
                        y3="-1.68988"
                        z3="-0.13331"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.17799"
                        y3="0.52219"
                        z3="0.88291"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.68103"
                        y3="-0.67512"
                        z3="0.35025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.01907"
                        y3="2.31955"
                        z3="0.89677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.87379"
                        y3="-1.74121"
                        z3="-0.80015"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.15358"
                        y3="1.83551"
                        z3="-2.69706"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.04216"
                        y3="2.17978"
                        z3="-1.34761"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.95006"
                        y3="-1.48385"
                        z3="-1.66638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.26642"
                        y3="-0.18306"
                        z3="-2.85306"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.02886"
                        y3="3.76234"
                        z3="-1.38876"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.97542"
                        y3="2.84011"
                        z3="0.12204"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.13213"
                        y3="2.3962"
                        z3="-1.14152"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.39587"
                        y3="-0.72584"
                        z3="-1.7294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.90578"
                        y3="0.86359"
                        z3="-1.11725"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.67647"
                        y3="-0.59204"
                        z3="-0.12509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.61924"
                        y3="1.62668"
                        z3="1.32867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.26995"
                        y3="-2.61269"
                        z3="-0.52726"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.83975"
                        y3="1.28911"
                        z3="1.29484"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.79991"
                        y3="2.89959"
                        z3="1.80739"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.80054"
                        y3="2.92321"
                        z3="0.00558"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.05926"
                        y3="1.97074"
                        z3="0.9193"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.83237"
                        y3="-2.08885"
                        z3="-0.38352"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.02464"
                        y3="-1.34567"
                        z3="-1.81355"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.13947"
                        y3="-2.55636"
                        z3="-0.77845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
               </bondArray>
               <formula concise="C12H19ClNO5PS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.68886099999986</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/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/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-29881.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=000210603.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">000210603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 32 32 31 16 16 16 16 16 14 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="41">34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="41">3 0 0 1 0 0 0 0 0 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 2 3 4 4 4 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 5 6 10 13 4 7 8 9 20 21 22 11 12 14 23 24 15 25 26 16 17 27 28 29 30 31 32 18 19 33 20 34 20 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7238 1.4466 1.4546 1.7198 1.7441 1.8898 1.6679 1.6429 1.6385 1.383 1.4521 1.4522 1.4874 1.4887 1.5272 1.115 1.1151 1.5278 1.1182 1.1133 1.3957 1.4051 1.0939 1.1046 1.0995 1.095 1.0993 1.1018 1.3969 1.3927 1.1013 1.4017 1.0902 1.4037 1.0935 1.1017 1.0984 1.0973 1.1015 1.0983 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 5 6 6 10 3 3 3 7 7 8 4 4 4 2 2 11 10 10 10 14 14 23 10 10 10 15 15 25 2 2 16 11 11 11 27 27 28 12 12 12 30 30 31 1 1 13 13 13 19 16 16 20 17 17 20 7 7 18 8 8 8 36 36 37 9 9 9 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 4 4 4 4 4 4 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 10 13 10 13 13 7 8 9 8 9 9 20 21 22 11 12 12 14 23 24 23 24 24 15 25 26 25 26 26 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 13 18 18 19 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.458 108.1259 109.4109 109.7915 106.7516 101.8843 115.8943 118.7648 118.9361 100.1934 98.6689 100.8075 119.2668 115.1758 115.7774 117.4444 116.4184 115.8656 115.3398 107.8501 107.4849 109.8116 109.8597 106.0642 115.0202 107.0934 108.1489 109.5412 110.0864 106.5827 124.2334 117.0588 118.704 111.3666 111.4191 111.8051 107.3074 107.8905 106.8077 111.1071 112.0333 111.3316 107.7383 106.7671 107.6197 121.5116 116.6712 121.817 121.4266 119.3762 119.193 117.7153 122.0256 120.2583 118.0231 120.3352 121.6211 114.3855 123.1467 122.2996 101.7599 111.5517 110.8999 109.982 109.8136 112.3311 101.6888 111.7966 110.7028 110.068 109.9031 112.1911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">5 5 6 6 13 13 5 5 6 6 10 10 3 8 9 3 7 9 3 7 8 4 4 4 4 4 4 4 4 2 2 2 12 12 12 2 2 2 11 11 11 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 17 17 2 2 16 16 1 1 13 13 13 13 33 33 16 16 34 34 17 17 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 8 8 8 9 9 9 20 20 21 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">11 12 11 12 11 12 16 17 16 17 16 17 20 20 20 21 21 21 22 22 22 18 19 36 37 38 39 40 41 14 23 24 14 23 24 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 7 19 7 19 7 18 7 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">153.2855 9.4898 21.3921 -122.4037 -91.4851 124.7192 38.9888 -140.2926 169.5752 -9.7062 -75.2936 105.425 -56.7694 72.339 175.0559 -55.6083 177.1711 76.2048 -46.8156 79.2752 -178.523 135.2133 -49.408 178.8764 61.6498 -64.373 177.1465 59.752 -66.121 -67.0522 169.8224 55.8539 76.9414 -46.1839 -160.1524 64.6571 -57.3288 -171.8496 -79.7127 158.3013 43.7806 -176.136 64.0871 -55.3515 -54.0566 -173.8335 66.7279 62.2289 -57.548 -176.9866 173.0603 52.4943 -68.0768 -66.2856 173.1484 52.5773 50.6022 -69.9638 169.4652 -0.7157 179.4521 178.5547 -1.2775 -179.7993 0.9478 0.878 -178.3749 -179.2578 0.4147 0.5821 -179.7453 0.1878 -178.1904 179.442 1.0638 175.9652 0.5426 -3.7134 -179.1359 -175.9376 -0.9179 2.4186 177.4382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 83951 LenC2= 13835 LenP2D= 40400.</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= 290 RedAO= T EigKep= 4.56D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 206</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="117">0.00144 0.00254 0.00315 0.00417 0.00443 0.00782 0.00994 0.01004 0.01146 0.01340 0.01724 0.01969 0.02039 0.02059 0.02082 0.02099 0.02115 0.02128 0.02135 0.02194 0.02533 0.02901 0.03675 0.04532 0.05184 0.05372 0.05403 0.05537 0.05776 0.05806 0.10085 0.10213 0.10318 0.10355 0.10550 0.10706 0.10716 0.10839 0.12137 0.12435 0.12781 0.13372 0.13463 0.15779 0.15901 0.15926 0.15954 0.15972 0.15990 0.16000 0.16001 0.16002 0.16005 0.16006 0.16014 0.16045 0.16097 0.16213 0.17290 0.17549 0.20226 0.20593 0.21018 0.21545 0.22077 0.22247 0.22509 0.23465 0.24133 0.24468 0.24760 0.24863 0.25075 0.25230 0.25467 0.26374 0.28858 0.29521 0.29938 0.30521 0.31893 0.32165 0.32205 0.32363 0.32449 0.33288 0.33499 0.33509 0.33536 0.33667 0.33739 0.33838 0.33871 0.33927 0.33977 0.34037 0.34222 0.34264 0.34358 0.34481 0.34807 0.37952 0.38561 0.38699 0.40790 0.41259 0.41803 0.42484 0.44040 0.45413 0.45766 0.46346 0.46618 0.47797 0.49470 0.64150 0.95475</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26542962D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00160158 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.42027 3.06979 3.09765 3.49204 3.59987 3.88654 3.30907 3.25191 3.24556 2.67029 2.80774 2.80336 2.80888 2.81043 2.92273 2.09474 2.09260 2.92292 2.08695 2.09457 2.65887 2.65933 2.09071 2.08410 2.08467 2.09036 2.08218 2.08543 2.66055 2.66095 2.07080 2.66856 2.06476 2.67081 2.06675 2.07753 2.08874 2.08427 2.07780 2.08919 2.08458 2.08943 1.87092 1.93404 1.96853 1.81628 1.75551 2.06128 2.07128 2.06288 1.72755 1.72386 1.74986 2.14431 2.05994 2.07831 1.98103 1.98031 2.12994 2.07257 1.82955 1.86656 1.92394 1.90728 1.85066 2.06500 1.86305 1.81817 1.90393 1.93279 1.87045 2.15940 2.01011 2.11284 1.90283 1.92975 1.95452 1.89051 1.87840 1.90607 1.90354 1.96685 1.92517 1.88808 1.87840 1.89941 2.14222 2.05263 2.08827 2.09433 2.06373 2.12501 2.07676 2.11415 2.09227 2.07006 2.11495 2.09793 2.02400 2.13387 2.12395 1.82334 1.93141 1.91871 1.92809 1.92805 1.93165 1.82537 1.93439 1.91689 1.92830 1.92714 1.92938 2.91881 0.38769 0.58260 -1.94852 -1.34221 2.40986 0.85412 -2.24383 3.12192 0.02397 -1.12032 2.06492 -0.88195 1.37704 -3.12702 -0.89153 3.13930 1.38195 -0.71669 1.52730 -2.99551 2.37182 -0.82511 2.97210 0.89685 -1.24219 2.85404 0.77585 -1.36108 -1.40270 2.72340 0.76351 1.06973 -1.08735 -3.04724 1.12844 -1.02473 -3.00042 -1.34424 2.78577 0.81008 3.05182 0.97529 -1.15466 -1.12159 3.08507 0.95511 0.90571 -1.17082 2.98241 -3.13731 1.04882 -1.07786 -1.00467 -3.10172 1.05478 1.04981 -1.04724 3.10926 0.03874 -3.11557 3.13423 -0.02008 3.10847 -0.01698 0.00924 -3.11620 -3.13745 0.00267 0.01622 -3.12685 0.00511 -3.11270 3.12997 0.01217 3.08467 -0.00194 -0.05547 3.14111 -3.09188 -0.00876 0.02617 3.10929</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00003 0.00010 0.00010 -0.00005 -0.00006 -0.00001 -0.00003 0.00006 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00006 -0.00003 -0.00001 0.00003 0.00001 -0.00008 0.00000 0.00005 -0.00001 0.00002 -0.00011 0.00002 -0.00006 0.00009 -0.00008 -0.00004 0.00004 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00000 -0.00006 0.00000 0.00006 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00017 -0.00006 -0.00021 -0.00010 -0.00015 -0.00004 -0.00017 -0.00017 -0.00013 -0.00013 -0.00021 -0.00021 -0.00077 -0.00073 -0.00073 -0.00099 -0.00104 -0.00109 0.00087 0.00091 0.00092 -0.00066 -0.00068 -0.00012 -0.00010 -0.00012 -0.00048 -0.00048 -0.00050 -0.00059 -0.00061 -0.00063 -0.00064 -0.00066 -0.00069 -0.00067 -0.00068 -0.00070 -0.00057 -0.00057 -0.00060 0.00029 0.00023 0.00025 0.00032 0.00026 0.00029 0.00035 0.00030 0.00032 -0.00095 -0.00094 -0.00091 -0.00093 -0.00092 -0.00089 -0.00090 -0.00089 -0.00085 0.00010 0.00012 0.00010 0.00012 0.00000 0.00003 0.00000 0.00003 -0.00010 -0.00006 -0.00012 -0.00008 -0.00012 -0.00012 -0.00015 -0.00015 -0.00001 0.00001 -0.00006 -0.00004 0.00014 0.00012 0.00014 0.00012</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00006 0.00006 0.00009 -0.00010 -0.00002 0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00004 -0.00001 0.00003 0.00001 -0.00009 -0.00002 0.00009 0.00000 0.00001 -0.00010 0.00008 -0.00003 0.00006 -0.00008 -0.00008 0.00006 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00006 -0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00006 0.00002 -0.00003 -0.00007 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00006 0.00016 0.00005 0.00015 0.00010 0.00021 -0.00019 -0.00016 -0.00018 -0.00015 -0.00022 -0.00019 -0.00080 -0.00078 -0.00077 -0.00140 -0.00143 -0.00152 0.00114 0.00119 0.00119 -0.00095 -0.00104 -0.00021 -0.00018 -0.00020 -0.00078 -0.00079 -0.00080 -0.00071 -0.00070 -0.00072 -0.00077 -0.00075 -0.00078 -0.00090 -0.00090 -0.00093 -0.00081 -0.00081 -0.00085 0.00029 0.00023 0.00026 0.00031 0.00025 0.00027 0.00029 0.00024 0.00026 -0.00106 -0.00107 -0.00100 -0.00104 -0.00104 -0.00098 -0.00100 -0.00101 -0.00094 0.00019 0.00009 0.00016 0.00006 -0.00009 0.00002 -0.00006 0.00005 -0.00010 -0.00013 -0.00001 -0.00004 0.00001 -0.00009 -0.00010 -0.00020 -0.00014 -0.00004 -0.00011 -0.00002 0.00014 0.00004 0.00024 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.42032 3.06986 3.09774 3.49194 3.59985 3.88654 3.30904 3.25197 3.24559 2.67028 2.80772 2.80332 2.80888 2.81042 2.92269 2.09474 2.09260 2.92292 2.08695 2.09457 2.65886 2.65934 2.09070 2.08410 2.08469 2.09036 2.08218 2.08542 2.66054 2.66095 2.07079 2.66858 2.06475 2.67081 2.06676 2.07753 2.08875 2.08426 2.07781 2.08919 2.08458 2.08944 1.87093 1.93408 1.96851 1.81625 1.75550 2.06131 2.07129 2.06279 1.72753 1.72395 1.74986 2.14433 2.05984 2.07839 1.98100 1.98038 2.12986 2.07249 1.82961 1.86659 1.92393 1.90730 1.85064 2.06495 1.86309 1.81814 1.90393 1.93281 1.87048 2.15942 2.01010 2.11282 1.90284 1.92978 1.95450 1.89053 1.87838 1.90604 1.90356 1.96684 1.92511 1.88808 1.87846 1.89940 2.14219 2.05262 2.08831 2.09432 2.06375 2.12500 2.07673 2.11417 2.09228 2.07007 2.11499 2.09788 2.02405 2.13382 2.12394 1.82340 1.93143 1.91868 1.92802 1.92804 1.93166 1.82540 1.93441 1.91690 1.92829 1.92710 1.92937 2.91887 0.38785 0.58265 -1.94836 -1.34210 2.41006 0.85393 -2.24399 3.12174 0.02382 -1.12053 2.06473 -0.88275 1.37626 -3.12778 -0.89293 3.13786 1.38043 -0.71555 1.52849 -2.99432 2.37086 -0.82615 2.97189 0.89667 -1.24238 2.85326 0.77506 -1.36188 -1.40342 2.72270 0.76278 1.06897 -1.08810 -3.04802 1.12754 -1.02563 -3.00135 -1.34506 2.78496 0.80923 3.05211 0.97552 -1.15441 -1.12128 3.08532 0.95539 0.90601 -1.17058 2.98268 -3.13837 1.04776 -1.07887 -1.00571 -3.10276 1.05380 1.04881 -1.04824 3.10832 0.03893 -3.11547 3.13438 -0.02002 3.10837 -0.01696 0.00918 -3.11616 -3.13755 0.00254 0.01621 -3.12689 0.00512 -3.11279 3.12987 0.01196 3.08453 -0.00198 -0.05558 3.14109 -3.09174 -0.00871 0.02641 3.10944</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000028 0.000005 0.005962 0.001601</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.539469e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 2 3 4 4 4 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">16 5 6 10 13 4 7 8 9 20 21 22 11 12 14 23 24 15 25 26 16 17 27 28 29 30 31 32 18 19 33 20 34 20 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8099 1.6245 1.6392 1.8479 1.905 2.0567 1.7511 1.7208 1.7175 1.4131 1.4858 1.4835 1.4864 1.4872 1.5466 1.1085 1.1074 1.5467 1.1044 1.1084 1.407 1.4073 1.1064 1.1029 1.1032 1.1062 1.1018 1.1036 1.4079 1.4081 1.0958 1.4121 1.0926 1.4133 1.0937 1.0994 1.1053 1.1029 1.0995 1.1056 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 5 6 6 10 3 3 3 7 7 8 4 4 4 2 2 11 10 10 10 14 14 23 10 10 10 15 15 25 2 2 16 11 11 11 27 27 28 12 12 12 30 30 31 1 1 13 13 13 19 16 16 20 17 17 20 7 7 18 8 8 8 36 36 37 9 9 9 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 4 4 4 4 4 4 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">6 10 13 10 13 13 7 8 9 8 9 9 20 21 22 11 12 12 14 23 24 23 24 24 15 25 26 25 26 26 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 13 18 18 19 33 33 20 34 34 20 35 35 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">119.7155 107.1958 110.8125 112.7883 104.0654 100.5835 118.1027 118.6759 118.1945 98.9811 98.7698 100.2596 122.8601 118.0258 119.0786 113.5048 113.4635 122.0367 118.7496 104.8253 106.946 110.2338 109.2792 106.0349 118.3159 106.7446 104.1733 109.0873 110.7405 107.169 123.7245 115.1706 121.057 109.0241 110.5667 111.9858 108.318 107.6246 109.2096 109.0647 112.6923 110.3039 108.179 107.6243 108.8284 122.7404 117.6069 119.6489 119.996 118.2431 121.7542 118.9897 121.1321 119.8782 118.6055 121.178 120.2025 115.9669 122.2616 121.6931 104.4695 110.6614 109.9341 110.4712 110.4689 110.6751 104.5858 110.8322 109.8299 110.4835 110.4169 110.5452</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">5 5 6 6 13 13 5 5 6 6 10 10 3 8 9 3 7 9 3 7 8 4 4 4 4 4 4 4 4 2 2 2 12 12 12 2 2 2 11 11 11 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 17 17 2 2 16 16 1 1 13 13 13 13 33 33 16 16 34 34 17 17 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 8 8 8 9 9 9 20 20 21 21 21 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">11 12 11 12 11 12 16 17 16 17 16 17 20 20 20 21 21 21 22 22 22 18 19 36 37 38 39 40 41 14 23 24 14 23 24 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 7 19 7 19 7 18 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">167.2357 22.2132 33.3807 -111.6418 -76.9028 138.0747 48.9376 -128.5619 178.8728 1.3733 -64.1894 118.3111 -50.5318 78.8984 -179.1648 -51.0807 179.8684 79.1797 -41.0636 87.5079 -171.6301 135.8952 -47.2752 170.2888 51.3856 -71.1721 163.5243 44.453 -77.9844 -80.3689 156.0393 43.7456 61.2912 -62.3006 -174.5942 64.6549 -58.7128 -171.9116 -77.0195 159.6129 46.4141 174.8566 55.88 -66.1573 -64.2621 176.7612 54.724 51.8935 -67.0831 170.8797 -179.7546 60.0932 -61.7571 -57.5633 -177.7155 60.4343 60.1499 -60.0023 178.1474 2.2197 -178.5089 179.5779 -1.1508 178.102 -0.9729 0.5297 -178.5452 -179.7625 0.153 0.9292 -179.1554 0.2926 -178.3446 179.3342 0.697 176.7383 -0.111 -3.1782 179.9725 -177.1516 -0.5017 1.4992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.540389"
                                 y3="-2.746668"
                                 z3="-0.665902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.784626"
                                 y3="0.053783"
                                 z3="0.497849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.856415"
                                 y3="0.745182"
                                 z3="-1.972076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="4.130677"
                                 y3="0.122876"
                                 z3="-0.208847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.497822"
                                 y3="-1.146055"
                                 z3="0.877877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.933939"
                                 y3="1.258746"
                                 z3="1.298903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.02633"
                                 y3="-0.995808"
                                 z3="0.348818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.096344"
                                 y3="1.205853"
                                 z3="1.026046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.507365"
                                 y3="-0.695052"
                                 z3="0.138007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.154295"
                                 y3="0.397898"
                                 z3="-1.146082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.069235"
                                 y3="1.816382"
                                 z3="-1.585433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.242552"
                                 y3="-0.408975"
                                 z3="-1.76316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.076259"
                                 y3="-0.28818"
                                 z3="0.417847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.106495"
                                 y3="2.754135"
                                 z3="-0.971416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.627643"
                                 y3="-0.199369"
                                 z3="-1.153393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.535382"
                                 y3="-1.473444"
                                 z3="-0.082605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.203329"
                                 y3="0.69848"
                                 z3="0.906488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.843682"
                                 y3="-1.689882"
                                 z3="-0.133305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.177994"
                                 y3="0.522191"
                                 z3="0.882912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.681032"
                                 y3="-0.675116"
                                 z3="0.350247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.019069"
                                 y3="2.319552"
                                 z3="0.896771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.873786"
                                 y3="-1.741211"
                                 z3="-0.800148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.153584"
                                 y3="1.835513"
                                 z3="-2.697056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.042161"
                                 y3="2.179777"
                                 z3="-1.347609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.950062"
                                 y3="-1.483854"
                                 z3="-1.666383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.266422"
                                 y3="-0.183063"
                                 z3="-2.853064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.028864"
                                 y3="3.762344"
                                 z3="-1.388761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.975423"
                                 y3="2.840107"
                                 z3="0.122038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.132125"
                                 y3="2.396197"
                                 z3="-1.141524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.395866"
                                 y3="-0.725844"
                                 z3="-1.729398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.905782"
                                 y3="0.86359"
                                 z3="-1.117245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.67647"
                                 y3="-0.592043"
                                 z3="-0.125094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.619241"
                                 y3="1.62668"
                                 z3="1.328666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.269946"
                                 y3="-2.612687"
                                 z3="-0.52726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.839745"
                                 y3="1.289107"
                                 z3="1.294841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.799905"
                                 y3="2.899589"
                                 z3="1.807394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.800538"
                                 y3="2.923211"
                                 z3="0.00558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.059259"
                                 y3="1.97074"
                                 z3="0.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.832368"
                                 y3="-2.088848"
                                 z3="-0.383524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.024642"
                                 y3="-1.345667"
                                 z3="-1.81355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.139468"
                                 y3="-2.556362"
                                 z3="-0.778451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                        </bondArray>
                        <formula concise="C12H19ClNO5PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.68886099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4396369 0.0975543 0.0906510</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="290">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="290">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="290"
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                             rows="290">0.74383 1.22402 0.97473 1.00922 1.09399 0.92291 1.79744 1.79130 1.79990 0.22692 0.22782 0.22737 0.86488 0.78283 0.88912 0.79187 0.69530 0.89090 0.74090 1.22758 0.97508 1.00609 1.14844 0.40515 1.80013 1.80063 1.79824 0.20835 0.20715 0.20887 0.75047 0.76084 0.72452 0.46706 0.20590 0.45597 0.74109 1.22729 0.97780 1.00919 1.07573 0.92345 1.80391 1.80268 1.79062 0.21014 0.21031 0.21206 0.76713 0.75262 0.60887 0.82997 0.78317 0.40276 0.74225 1.22730 0.95383 1.02583 1.02939 0.37035 1.82971 1.83014 1.83402 0.16556 0.16519 0.16164 0.55682 0.56689 0.65699 0.42878 0.39714 0.28017 1.13253 0.85903 0.95721 1.02922 1.17569 1.04228 1.19617 0.40280 0.32192 0.42007 1.13251 0.85907 0.95424 1.02262 1.23829 1.04623 1.13351 0.46387 0.31850 0.38760 1.13226 0.85943 0.93038 0.94166 1.00975 1.18744 1.27554 0.23348 0.44130 0.47142 1.13233 0.85942 0.93430 0.94416 1.20291 1.08476 1.16027 0.44849 0.28919 0.41511 1.13233 0.85942 0.93548 0.93877 1.13742 1.12592 1.18461 0.38103 0.34570 0.40716 1.15937 0.83091 0.81807 0.77383 1.13440 0.97694 0.91949 0.39473 0.19263 0.20311 1.17436 0.81426 0.73483 0.60416 0.93019 0.76758 0.91835 0.15132 0.05341 0.16821 1.17436 0.81427 0.73495 0.60729 0.81951 0.90444 0.89233 0.05259 0.17180 0.14276 1.17418 0.81383 0.74052 0.51195 0.87415 0.92056 0.88695 -0.07293 -0.02024 0.16104 1.17420 0.81435 0.72505 0.68446 0.89204 0.89739 0.94069 0.15620 0.16199 0.22602 1.17421 0.81435 0.72580 0.68019 0.86933 0.92836 0.93169 0.12087 0.20148 0.22392 1.17436 0.81382 0.74675 0.68341 0.91155 0.85637 0.82975 -0.00326 -0.04326 0.18019 1.17438 0.81397 0.75361 0.56157 0.92428 0.91519 0.77694 -0.10864 0.17401 0.20849 1.17432 0.81400 0.75109 0.53379 0.90102 0.92382 0.81790 0.05567 0.20719 0.20580 1.17430 0.81404 0.75068 0.53711 0.93689 0.90527 0.80767 0.01838 0.15346 0.20569 1.17444 0.81397 0.77877 0.29558 0.75746 0.94365 0.84271 -0.08584 -0.02477 0.12315 1.17434 0.81437 0.75012 0.66818 0.86725 0.78589 0.99067 0.13499 0.09584 0.19682 1.17434 0.81436 0.75054 0.66676 0.96029 0.81083 0.87287 0.19181 0.10419 0.13535 0.50923 0.27065 0.51213 0.26255 0.50642 0.25035 0.50981 0.27671 0.51392 0.27549 0.50341 0.21415 0.51635 0.27155 0.51336 0.27107 0.51647 0.26985 0.50710 0.22501 0.50357 0.20645 0.50721 0.20536 0.50559 0.18637 0.51146 0.24129 0.51097 0.24540 0.51290 0.23614 0.51141 0.24159 0.51065 0.24580 0.51333 0.24000</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8559 1.5963 -3.0955</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9758</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.0362 -151.6505 -166.1445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3871 13.4714 5.6768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2409 1.6265 -12.8674 -3.3871 13.4714 5.6768</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.3247 26.1738 112.0081 25.8999 13.2279 -32.4441 -49.8840 7.1741 32.0283 35.6112</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11240.6351 -2022.5227 -1192.9791 -35.7839 -55.4511 62.2105 -3.1605 -99.8376 -35.6719 -2167.4327 -2294.3463 -540.5874 144.9765 -3.4351 20.3641</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="-1.594609"
                                 y3="-2.75296"
                                 z3="-0.923159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.939302"
                                 y3="0.031493"
                                 z3="0.594715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.002268"
                                 y3="1.282974"
                                 z3="-1.889558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="4.276823"
                                 y3="0.231018"
                                 z3="-0.143739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.710537"
                                 y3="-1.258712"
                                 z3="1.210711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.004342"
                                 y3="1.468602"
                                 z3="1.380519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.072893"
                                 y3="-0.960934"
                                 z3="0.299099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.353797"
                                 y3="1.099186"
                                 z3="1.340054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.680422"
                                 y3="-0.748027"
                                 z3="0.001524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.42988"
                                 y3="0.164349"
                                 z3="-1.181924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.049497"
                                 y3="1.458265"
                                 z3="-1.806793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.716071"
                                 y3="-0.514241"
                                 z3="-1.493426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.074565"
                                 y3="-0.315437"
                                 z3="0.417786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.944251"
                                 y3="2.695332"
                                 z3="-1.559429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.0094"
                                 y3="0.030727"
                                 z3="-0.843248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.549114"
                                 y3="-1.47283"
                                 z3="-0.185563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.22868"
                                 y3="0.653599"
                                 z3="0.98859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.845575"
                                 y3="-1.656663"
                                 z3="-0.242459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.168016"
                                 y3="0.478465"
                                 z3="0.951692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.68871"
                                 y3="-0.678276"
                                 z3="0.328523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.290864"
                                 y3="2.248825"
                                 z3="1.428446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.124048"
                                 y3="-1.549884"
                                 z3="-1.165061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.98656"
                                 y3="1.241483"
                                 z3="-2.892052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.015865"
                                 y3="1.683292"
                                 z3="-1.479376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.591426"
                                 y3="-1.575633"
                                 z3="-1.214974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.784515"
                                 y3="-0.471857"
                                 z3="-2.598896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.467346"
                                 y3="3.58263"
                                 z3="-2.016906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.057677"
                                 y3="2.8815"
                                 z3="-0.478333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.942525"
                                 y3="2.580679"
                                 z3="-2.014695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.866961"
                                 y3="-0.585057"
                                 z3="-1.173412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.213377"
                                 y3="1.078591"
                                 z3="-1.116074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.946895"
                                 y3="-0.045432"
                                 z3="0.255907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.688117"
                                 y3="1.525448"
                                 z3="1.46777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.28008"
                                 y3="-2.53956"
                                 z3="-0.717352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.842222"
                                 y3="1.205813"
                                 z3="1.412707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.035429"
                                 y3="2.738977"
                                 z3="2.378782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.137515"
                                 y3="2.942937"
                                 z3="0.582034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.331764"
                                 y3="1.884738"
                                 z3="1.449818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.161928"
                                 y3="-1.827748"
                                 z3="-0.931495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.08359"
                                 y3="-0.949944"
                                 z3="-2.092789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.496167"
                                 y3="-2.451922"
                                 z3="-1.259667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H19ClNO5PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.68886099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.444607 0.000000 6.967619 7.478182 0.000000 6.632144 7.256555 2.056666 0.000000 3.356089 1.624465 8.692480 8.237218 0.000000 5.011573 1.639207 7.734368 7.541243 2.822373 0.000000 5.146925 6.100720 3.269416 1.751086 6.850886 6.633619 0.000000 7.439401 7.408427 3.253881 1.720837 8.402970 7.367518 2.639772 0.000000 7.602688 8.675204 3.243047 1.717475 9.482249 9.068638 2.633076 2.638900 0.000000 3.456279 1.847907 7.549099 7.776602 2.797959 2.906591 6.763560 8.235285 9.232041 0.000000 4.542237 2.795543 7.054429 7.612283 4.113912 3.187649 6.911654 8.052350 9.184183 1.486395 0.000000 3.883374 2.795544 8.910462 9.124101 2.979546 3.888604 8.005038 9.638167 10.506027 1.487214 2.601239 0.000000 2.830211 1.904969 5.801119 5.408445 2.909785 2.798873 4.199067 5.684967 6.781612 2.887347 3.463398 4.117380 0.000000 5.967372 3.570195 8.077803 8.698452 4.833504 3.321383 8.127897 8.933771 10.340581 2.610165 1.546644 3.301730 4.605345 0.000000 5.219739 3.390168 10.143785 10.311926 3.341582 4.005371 9.207409 10.644447 11.746149 2.605087 3.424515 1.546745 5.105157 3.446429 0.000000 1.809928 2.929986 5.586871 5.118058 3.462662 4.139176 3.689968 5.742935 6.274349 3.460044 4.179907 4.471345 1.407013 5.548696 5.701575 0.000000 4.138259 2.808848 5.155654 4.664794 3.978643 2.919271 3.739318 4.617485 6.152750 3.898484 4.051996 5.259366 1.407256 4.946366 6.095927 2.450104 0.000000 2.760383 4.228005 4.617262 3.917467 4.798774 5.217586 2.395468 4.733569 4.925534 4.741118 5.226998 5.813945 2.433465 6.604294 7.085119 1.407903 2.829632 0.000000 4.646425 4.146960 4.093033 3.305432 5.185090 4.309622 2.475137 3.268841 4.771678 5.078546 5.133874 6.448763 2.438136 6.111914 7.411988 2.837152 1.408117 2.467536 0.000000 4.080588 4.689682 3.757517 2.783555 5.501548 5.266927 1.413055 3.359354 4.005691 5.402909 5.619163 6.660902 2.788424 6.831971 7.818991 2.429702 2.426100 1.412139 1.413333 0.000000 8.829361 8.564303 3.688156 2.751652 9.663097 8.331956 4.061696 1.485792 3.342003 9.338653 8.980723 10.784740 6.936538 9.716692 11.737824 7.110631 5.762255 6.148606 4.512133 4.770038 0.000000 7.815598 9.367064 3.612746 2.761694 10.121667 9.945791 3.435138 4.053019 1.483475 9.706515 9.675470 10.894428 7.473239 10.933802 12.240198 6.745105 7.060503 5.359559 5.758220 4.760538 4.674469 0.000000 4.665795 3.691051 7.060484 7.831411 4.858785 4.278641 7.193821 8.474185 9.351337 2.069128 1.108487 2.833714 4.127318 2.192426 3.847218 4.542436 4.796968 5.486790 5.711135 5.992973 9.391336 9.683874 0.000000 4.490787 2.807674 6.045364 6.594767 4.331729 3.033510 6.004196 6.990204 8.205925 2.096451 1.107355 3.481445 2.912076 2.179290 4.368518 3.713007 3.216389 4.568710 4.183157 4.750724 7.884386 8.764155 1.770056 0.000000 3.232982 2.930417 9.081755 9.113582 2.600068 4.303811 7.836585 9.679868 10.376689 2.092324 3.454320 1.104366 4.077047 4.333431 2.174677 4.172595 5.372032 5.523888 6.487290 6.528992 10.921255 10.715622 3.650251 4.162213 0.000000 4.264625 3.722543 8.988334 9.414334 4.035552 4.771807 8.389066 10.074336 10.786721 2.060972 2.713500 1.108398 4.784200 3.437676 2.198916 4.976419 5.906974 6.217273 6.995885 7.107393 11.186369 11.055080 2.500823 3.682854 1.780687 0.000000 6.696501 4.439591 7.816634 8.643738 5.823680 4.028149 8.293526 8.866056 10.320383 3.518984 2.175241 4.314823 5.181511 1.106356 4.522778 6.117808 5.301056 7.014282 6.319414 7.088108 9.505563 10.911608 2.545193 2.450147 5.339881 4.302617 0.000000 6.165364 3.244185 8.337239 8.752194 4.484945 2.561470 8.137182 8.788406 10.403572 2.876122 2.192449 3.604851 4.463451 1.102856 3.474088 5.599635 4.666544 6.685241 5.926839 6.807642 9.561972 11.125480 3.108535 2.570367 4.549018 4.033619 1.790888 0.000000 6.391220 4.161763 9.039305 9.696276 5.163523 4.064572 9.063310 9.993536 11.313374 2.969892 2.210564 3.146670 5.409766 1.103161 3.002126 6.251298 5.912166 7.389046 7.110378 7.751435 10.802203 11.842824 2.527648 3.107605 4.247088 3.111950 1.783274 1.798293 0.000000 5.706148 4.351197 11.051812 11.220968 4.012588 5.065561 10.055360 11.621514 12.603327 3.517841 4.375999 2.175719 6.013024 4.410464 1.106169 6.455941 7.090508 7.842081 8.379021 8.687002 12.751990 13.026791 4.620334 5.363968 2.482141 2.526144 5.444124 4.515775 3.799091 0.000000 6.004250 3.839633 10.246924 10.569206 4.140184 4.084481 9.612345 10.848878 12.085032 2.930534 3.260579 2.218430 5.541067 2.821231 1.101843 6.281678 6.358210 7.620605 7.689003 8.222920 11.840252 12.614410 3.686866 4.256378 3.112139 2.577653 3.823924 2.881707 2.163065 1.788347 0.000000 5.259592 3.027594 10.264187 10.235261 2.717535 3.495092 9.066234 10.420642 11.651303 2.906326 3.861444 2.189721 4.882490 3.849391 1.103562 5.600751 5.807190 6.998721 7.168023 7.662130 11.529340 12.247049 4.508812 4.631705 2.518393 3.111731 4.947391 3.560222 3.613980 1.783443 1.793536 0.000000 4.984279 2.839359 5.773227 5.378024 4.117360 2.318565 4.657583 5.061512 6.919310 4.048547 4.037747 5.399391 2.154221 4.597278 5.990914 3.426733 1.095818 3.924656 2.192656 3.435635 6.022709 7.924333 4.936753 3.236279 5.661241 6.107985 4.909082 4.120696 5.598310 7.043308 6.115916 5.620589 0.000000 2.889936 5.112242 4.836956 4.121360 5.501296 6.230787 2.596038 5.188557 4.805141 5.450750 5.992890 6.376365 3.432144 7.443575 7.730378 2.183269 3.922099 1.092623 3.450614 2.173755 6.604504 4.964266 6.101625 5.410769 5.970877 6.677943 7.855451 7.611615 8.162154 8.390611 8.330780 7.706950 5.017255 0.000000 5.739335 4.991103 3.946733 3.049595 6.078473 4.853790 2.729371 2.514887 4.532186 5.967564 5.861556 7.376680 3.436818 6.673494 8.253371 3.930405 2.184823 3.453499 1.093675 2.179178 3.602950 5.707258 6.469108 4.845304 7.485518 7.925982 6.753000 6.418160 7.724645 9.259865 8.444146 7.973340 2.551042 4.345225 0.000000 9.220715 8.608699 4.626672 3.637094 9.686993 8.200506 4.676106 2.057302 4.269258 9.537756 9.193764 10.984952 7.106826 9.805410 11.819659 7.449986 5.830290 6.614184 4.701424 5.204009 1.099379 5.669060 9.714756 8.106825 11.144832 11.468131 9.608902 9.532471 10.903544 12.858234 11.895652 11.526967 5.921281 7.179948 3.671575 0.000000 8.945967 8.585548 3.186382 2.936331 9.815148 8.312706 4.425260 2.142014 3.775573 9.177819 8.656669 10.646726 7.016689 9.334112 11.608881 7.240576 5.848282 6.344829 4.686917 5.007166 1.105314 4.920470 8.998045 7.550296 10.876535 10.964754 9.011511 9.256334 10.415443 12.634705 11.627644 11.484810 6.060676 6.828322 3.816617 1.811166 0.000000 9.485075 9.493071 4.115836 3.081720 10.525506 9.345633 4.476857 2.131079 3.074615 10.255511 9.939591 11.682142 7.794843 10.738208 12.688571 7.829062 6.690879 6.745635 5.374945 5.420729 1.102946 4.321732 10.300329 8.848937 11.763987 12.063055 10.532026 10.613755 11.815109 13.681651 12.830208 12.486651 7.029093 7.056242 4.540738 1.809194 1.816333 0.000000 8.805284 10.383686 4.536290 3.630828 11.096096 10.934550 4.357286 4.648922 2.056984 10.780425 10.762771 11.963608 8.482185 12.008320 13.302090 7.755163 8.029003 6.356127 6.692682 5.732805 5.068397 1.099525 10.782197 9.841721 11.759475 12.138211 11.976301 12.176285 12.927697 14.085898 13.688669 13.282614 8.866995 5.928631 6.557213 6.027844 5.398931 4.488026 0.000000 7.973308 9.465647 3.059269 2.908243 10.340860 10.025156 3.845198 4.356091 2.142303 9.621717 9.449579 10.825052 7.612146 10.683169 12.196863 6.921249 7.204929 5.599998 5.955845 5.025090 4.822825 1.105552 9.365297 8.538816 10.729307 10.890382 10.572151 10.960462 11.577850 12.988270 12.501373 12.290936 8.041217 5.243321 5.909737 5.890818 4.817080 4.543906 1.811617 0.000000 7.105136 8.986836 4.071602 3.151232 9.606765 9.726241 3.244234 4.546859 2.127865 9.301894 9.413676 10.397070 7.110059 10.756652 11.777734 6.217535 6.890050 4.826505 5.675400 4.490534 5.418960 1.103113 9.394817 8.577814 10.125681 10.554933 10.832073 10.969586 11.613072 12.503582 12.231049 11.791176 7.842433 4.251726 5.819959 6.355787 5.711830 5.181328 1.808881 1.815240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4095727 0.0887629 0.0840298</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= 275 275 275 275 275 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 17391 NPrTT= 83951 LenC2= 13510 LenP2D= 39171.</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= 290 RedAO= T EigKep= 5.21D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 272 272 273 273 273 MxSgAt= 41 MxSgA2= 41.</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">-2494.42163638391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2494.38947962122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032156762684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2494.94375654654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.554276925317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2494.95595791331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012201366766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.21310584802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257147934713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22053792149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007432073469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22549310164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004955180151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22618561415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692512514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22625183644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066222286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22625556646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003730023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647277364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217207180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647559690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002823255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647445476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001142134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647612598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001671218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647614806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647614926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647614941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647614951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.22647614944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000078</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">-2495.22647615</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">2.489317670587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.118531731216e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.555277057362e+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=      274412 IEndB=      274412 NGot=   402653184 MDV=   402479803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402479803 LenY=   402395262</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91046264e+00 6.28022238e-01 -1.21786145e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 16 16 15 8 8 8 8 8 7 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">-0.022977126 -0.034183787 -0.018075720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059855614 0.006917693 -0.100432951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011172452 0.030842436 -0.083820371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058903 -0.012908341 0.031357261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.092424082 -0.150667729 0.049829069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015281946 0.144836258 0.098519143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641594 -0.018997736 0.012426628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003290148 0.013990915 0.023166554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025493272 -0.009430304 0.010583808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017039722 0.010323960 -0.050221862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014518607 0.002010265 -0.000807186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126917 -0.016457134 -0.001519414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054168019 0.001046129 0.003523271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007911588 0.007437898 0.010344608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009786158 0.000403304 0.007051503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014271675 0.008861820 0.003996035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005621332 0.012893440 0.003233180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745614 0.006259785 0.003095847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952436 0.004543397 0.002760140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012055650 -0.010939799 0.002333920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355247 0.018064146 0.018788986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021565819 -0.012921091 0.004959151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001494416 -0.004616504 0.005720595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003671716 0.000108332 -0.001245937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003821256 0.007159949 -0.001666828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004702024 0.001670994 0.005297883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763811 0.006604231 -0.005338572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080681 -0.000968538 -0.002416429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418031 0.003761733 -0.002710569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004031128 -0.003884939 -0.005481748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645150 -0.002236880 -0.001521074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865207 -0.000339646 0.000931955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850809 -0.004778599 -0.001444552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000048610 -0.000855593 -0.000183920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022227 -0.002402763 -0.001012206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005052469 0.004639280 -0.002243925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789679 0.001121095 -0.004337829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003706999 -0.000517103 -0.001915239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000234297 -0.004748422 -0.005448455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001507834 0.000968019 -0.004015972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002951850 -0.002610171 -0.002058778</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.150667729</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028700973</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">-2495.33330335478</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332228342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018928647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332130698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000976445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332242395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001116974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332249796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332253381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332253577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332253627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33332253638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</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">-2495.33332254</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">2.486581910561e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.096060877038e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.445136967517e+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=      274412 IEndB=      274412 NGot=   402653184 MDV=   402479803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402479803 LenY=   402395262</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="290">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="290">-100.721155 -88.301198 -88.086434 -76.536631 -18.831146 -18.822805 -18.821849 -18.762983 -18.760515 -14.035412 -10.005562 -10.000370 -9.970918 -9.970096 -9.969531 -9.944987 -9.944690 -9.943806 -9.938042 -9.936681 -9.886258 -9.883107 -9.200024 -7.891528 -7.687004 -7.026286 -7.011900 -7.011321 -6.505475 -5.911185 -5.909987 -5.908797 -5.713480 -5.699602 -5.699403 -4.721909 -4.721459 -4.721415 -1.010739 -0.973136 -0.972573 -0.957687 -0.875847 -0.843170 -0.836525 -0.784710 -0.733896 -0.709702 -0.700681 -0.698557 -0.670217 -0.663121 -0.650741 -0.628668 -0.591462 -0.585810 -0.577865 -0.544207 -0.528569 -0.502194 -0.484371 -0.478319 -0.464181 -0.458992 -0.440016 -0.429779 -0.427196 -0.424811 -0.420995 -0.417157 -0.413232 -0.410908 -0.399201 -0.394193 -0.389082 -0.383621 -0.382944 -0.375550 -0.360288 -0.353989 -0.348865 -0.343974 -0.326601 -0.323277 -0.317573 -0.316551 -0.311326 -0.302296 -0.298370 -0.286304 -0.282911 -0.280149 -0.257195 -0.252813 -0.245104 -0.243246 -0.238962 -0.236757 -0.234468 -0.231556 -0.199656 -0.105115 -0.087685 -0.079096 -0.073037 -0.046180 -0.038448 -0.034071 -0.011053 0.001162 0.010778 0.011093 0.051633 0.070195 0.077993 0.084478 0.089286 0.095145 0.099468 0.101717 0.108528 0.117706 0.128724 0.134689 0.138445 0.141727 0.145195 0.150328 0.153836 0.155200 0.157513 0.163597 0.172101 0.173449 0.175144 0.185416 0.191055 0.197995 0.200805 0.212518 0.214084 0.221436 0.224021 0.231437 0.236430 0.241421 0.245638 0.264873 0.266142 0.276332 0.281640 0.287078 0.289204 0.295119 0.302405 0.303984 0.312710 0.320410 0.334036 0.335217 0.337426 0.347954 0.357293 0.364750 0.373085 0.374962 0.379692 0.383570 0.393216 0.396058 0.419053 0.423895 0.442157 0.455591 0.461256 0.468852 0.481673 0.488118 0.495218 0.499265 0.507460 0.524132 0.535105 0.554105 0.561689 0.579986 0.583949 0.592394 0.604043 0.614415 0.622826 0.630943 0.632774 0.642548 0.652425 0.686994 0.699573 0.712876 0.718916 0.728233 0.732569 0.763560 0.771469 0.774559 0.785560 0.794478 0.809155 0.828735 0.833851 0.846993 0.852852 0.861362 0.875640 0.881414 0.889737 0.896059 0.925504 0.930209 0.946821 0.954497 0.975724 0.983502 0.996695 1.013121 1.023952 1.028742 1.041202 1.054670 1.059829 1.061630 1.070169 1.093248 1.094031 1.101963 1.125676 1.127255 1.157635 1.162310 1.168522 1.202101 1.206755 1.252424 1.266331 1.286886 1.338723 1.394244 1.408291 1.480489 1.506840 1.569282 1.616705 1.739590 4.546074 4.674371 4.682886 5.085263 5.109707 5.119011 5.119826 5.176447 5.192086 5.873284 5.896508 5.927095 6.200866 7.262375 7.416451 8.838720 22.233047 22.465998 22.474016 22.476109 22.492873 22.535243 22.546869 22.613455 22.625359 22.654381 22.672906 22.753010 31.456229 41.401344 41.446921 41.450733 41.463423 41.532735 166.560496 191.449134 191.664158 217.742478</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">137.016828 121.098333 121.096287 106.133194 29.116139 29.117743 29.117737 29.118586 29.118595 22.048566 15.957442 15.956030 15.959255 15.959205 15.953282 15.954142 15.953644 15.959472 15.953985 15.959548 15.956882 15.956901 21.398339 18.408389 18.392925 20.478601 20.497985 20.498210 15.610088 17.470642 17.476051 17.477936 17.448271 17.469794 17.469965 14.676292 14.676647 14.676048 2.507545 2.555160 2.639057 2.685426 2.840649 1.947368 1.871857 2.344511 1.956436 2.113511 1.932845 1.559954 1.908686 1.899882 1.686725 2.057494 1.822601 1.786760 1.428743 1.945838 1.663112 1.828907 1.712571 1.595855 1.612292 1.740967 1.859136 1.373524 1.545624 1.337335 1.325819 1.459061 1.418113 1.584959 1.474208 1.666288 1.892414 1.442106 1.342161 1.389089 1.779846 1.627999 1.229902 1.111333 2.008958 1.188821 2.015009 1.187205 2.252314 1.595910 1.483163 2.199589 2.190303 2.174977 1.923590 1.809877 1.807228 2.123956 2.199882 1.869637 2.012454 2.246685 1.909749 3.026907 3.232727 2.174838 1.531228 2.697545 2.630087 2.569007 2.882141 2.659187 2.754896 2.742047 2.004110 2.049117 2.150590 1.228141 1.243200 1.506243 1.460690 1.416395 1.383240 1.196420 1.273653 1.477592 1.405011 1.173475 1.402670 1.242245 1.179069 1.177304 1.262732 1.321688 1.331002 1.598870 1.289628 1.387305 1.110103 1.261017 1.090976 1.326789 1.351089 1.260994 1.385153 1.350980 1.254006 1.271830 1.490402 1.552629 1.467430 1.481152 1.358980 1.897926 2.305856 1.423806 1.530905 1.464908 1.856573 1.523570 1.860982 1.785345 1.955675 2.312708 1.911670 2.415554 2.085423 1.811473 2.094321 1.838045 2.061254 2.146443 2.208689 2.098178 2.044719 2.229250 2.385167 2.151097 2.484603 2.220986 2.121018 2.299913 2.227278 2.668883 2.450299 2.567084 2.707308 2.578187 3.009258 2.860995 2.444805 2.424330 2.584624 2.701826 2.670338 2.436570 2.554860 2.501090 2.576121 2.778021 2.677588 2.621939 2.740228 2.719134 2.705370 2.740309 2.668830 2.788243 2.763663 2.647492 2.789631 2.928482 2.743518 2.847037 2.736161 2.769752 2.916453 2.825242 2.889432 2.903555 2.922378 2.658724 2.985505 3.169913 3.063218 2.929910 3.058095 2.934392 2.603560 2.770120 2.809040 2.708195 2.770811 2.928446 2.945147 2.790949 2.739988 2.903167 2.757508 3.226064 2.763457 3.117192 3.017219 2.817544 2.968739 3.249916 3.466485 2.953937 3.371699 4.833522 4.529781 5.050288 4.786028 5.384468 11.807976 11.473440 11.478003 13.868152 13.836386 13.836817 13.848987 13.809609 13.841187 16.511999 16.571909 16.509641 25.377349 29.515743 29.772121 34.873972 57.405765 57.391457 57.390704 57.408896 57.405351 57.407373 57.406768 57.381142 57.396484 57.382891 57.396635 57.385442 80.072383 105.852185 105.853580 105.848561 105.850439 105.842900 431.432994 494.969539 495.438520 561.975959</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.486581910561D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9156.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T00:31:18.000+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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl S S P O O O O O N 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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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="290">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="290">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="290">0.74385 1.22399 0.97502 1.00953 1.09617 0.92349 1.79669 1.79155 1.79888 0.22740 0.22815 0.22772 0.85020 0.78143 0.87294 0.82001 0.73967 0.88735 0.74106 1.22733 0.97843 1.00450 1.14015 0.59796 1.79718 1.79680 1.79587 0.20968 0.20798 0.20990 0.69546 0.70890 0.67796 0.50837 0.28674 0.46943 0.74115 1.22720 0.97907 1.00887 1.08664 0.91758 1.80431 1.79898 1.78949 0.21091 0.21173 0.21307 0.76022 0.69295 0.57492 0.89717 0.76792 0.52604 0.74235 1.22716 0.95587 1.02509 1.03745 0.45233 1.82749 1.82837 1.83035 0.16650 0.16561 0.16368 0.51844 0.53941 0.58500 0.38916 0.36006 0.31137 1.13287 0.85887 0.98127 1.01982 1.13961 0.95593 1.16389 0.44843 0.36113 0.45374 1.13285 0.85891 0.97805 1.01045 1.23467 0.90806 1.12184 0.50662 0.33760 0.44421 1.13239 0.85933 0.94078 0.94633 0.98640 1.14927 1.27865 0.25506 0.45189 0.49398 1.13247 0.85933 0.94488 0.94894 1.19691 1.11217 1.08006 0.44923 0.33953 0.40627 1.13247 0.85934 0.94545 0.94437 1.10369 1.15958 1.12681 0.39956 0.40124 0.38360 1.15963 0.83069 0.84240 0.78693 1.06569 1.04541 0.82410 0.29979 0.24794 0.22811 1.17436 0.81427 0.73638 0.60625 0.91929 0.79756 0.90156 0.15332 0.05636 0.16844 1.17435 0.81429 0.73713 0.61500 0.78637 0.91519 0.91940 0.04654 0.16370 0.15972 1.17441 0.81387 0.74071 0.58235 0.80241 0.90308 0.87030 -0.02178 -0.02260 0.13178 1.17424 0.81439 0.72650 0.68260 0.89932 0.87084 0.94196 0.16997 0.13871 0.23222 1.17424 0.81439 0.72640 0.68567 0.86923 0.91833 0.92524 0.13414 0.18793 0.21653 1.17446 0.81390 0.74172 0.71819 0.88822 0.83227 0.82221 -0.01556 -0.02368 0.15139 1.17439 0.81401 0.75595 0.56114 0.91583 0.90583 0.78934 -0.08594 0.17619 0.20324 1.17434 0.81404 0.75253 0.53759 0.89308 0.91351 0.82336 0.04346 0.20432 0.20894 1.17434 0.81407 0.75226 0.54398 0.92680 0.89153 0.81203 0.06374 0.14581 0.19870 1.17449 0.81402 0.77798 0.31400 0.74499 0.92624 0.84750 -0.07044 -0.01991 0.10171 1.17439 0.81439 0.75163 0.67610 0.85987 0.77948 0.98209 0.14031 0.10068 0.19540 1.17439 0.81439 0.75170 0.67528 0.94612 0.88037 0.79579 0.19033 0.14099 0.10642 0.51018 0.25659 0.51337 0.25508 0.50982 0.23180 0.50977 0.27190 0.50858 0.27899 0.50494 0.23179 0.51307 0.27761 0.50846 0.27681 0.51341 0.26755 0.50703 0.23727 0.50162 0.19078 0.50551 0.20746 0.50651 0.20288 0.51079 0.23857 0.50820 0.25005 0.51108 0.23979 0.51090 0.23936 0.50738 0.25064 0.51147 0.24279</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl S S P O O O O O N 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="41">0.005952 0.946304 -0.208234 0.874312 -0.515572 -0.533240 -0.494089 -0.469785 -0.456095 -0.330682 -0.327781 -0.331706 0.025472 -0.650757 -0.652102 -0.103110 -0.209979 -0.365161 -0.323265 0.389412 -0.474339 -0.475780 0.233230 0.231553 0.258377 0.218336 0.212432 0.263273 0.209315 0.214734 0.219049 0.255701 0.307608 0.287025 0.290608 0.250647 0.241753 0.249126 0.249736 0.241982 0.245738</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.99914376e+00 5.90970373e-01 -1.51695185e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0813 1.5021 -3.8557</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5531</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.2234 -156.3677 -164.3285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1246 16.6110 8.5364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0831 -4.0612 -12.0219 -2.1246 16.6110 8.5364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.9430 7.1669 102.7248 22.7415 10.3093 -52.7451 -33.0351 6.0516 30.7597 53.6334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11819.6663 -2047.3076 -1389.2794 -142.5286 -29.1207 -89.0447 7.4675 -115.3181 -26.7654 -2387.8760 -2445.5487 -563.3979 250.5755 12.5212 -35.1642</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2495.3333225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.911E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.507E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.9574013,-3.0193881,-8.9380132,-1.5796217,12.3498733,6.3466307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H19Cl1N1O5P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9991438 0.5909704 -1.5169518</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.59460874"
                        y3="-2.75295951"
                        z3="-0.92315913">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009683 -0.000011120 -0.000006546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033327 -0.000013951 -0.000006125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006372 0.000016323 -0.000024991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013083 -0.000009256 0.000023945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004826 0.000012680 -0.000007093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000027 -0.000000615 0.000008319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011603 0.000003262 0.000014878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000008595 0.000020994 -0.000009105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002035 -0.000002011 -0.000012972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000022352 0.000003466 0.000007351</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001909 -0.000003619 0.000003310</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002553 0.000002286 0.000001726</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000953 0.000010090 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002156 0.000007732 -0.000001676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000070 0.000006634 -0.000001116</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003807 0.000004377 -0.000005324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001595 0.000004968 -0.000002488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004009 0.000002767 -0.000000086</array>
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                        id="a2"
                        x3="-2.93930186"
                        y3="0.03149308"
                        z3="0.59471499"/>
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                        id="a3"
                        x3="4.00226797"
                        y3="1.2829739"
                        z3="-1.88955777"/>
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                        z3="-0.14373873"/>
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                        z3="-1.18192353"/>
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                        x3="5.49616709"
                        y3="-2.45192211"
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.68886099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H19ClNO5PS2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="0.59472"/>
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                        y3="1.28297"
                        z3="-1.88956"/>
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                        x3="-3.42988"
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                        z3="-1.18192"/>
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                        z3="-1.80679"/>
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                        z3="-1.49343"/>
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                        id="a13"
                        x3="-1.07456"
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                        z3="0.41779"/>
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                        z3="-1.55943"/>
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                        id="a15"
                        x3="-6.0094"
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                        x3="0.84558"
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                        z3="0.95169"/>
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                        x3="1.68871"
                        y3="-0.67828"
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                        x3="5.29086"
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                        z3="1.42845"/>
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                        z3="-1.16506"/>
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                        z3="-2.89205"/>
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                        z3="-1.47938"/>
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                        z3="1.44982"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.16193"
                        y3="-1.82775"
                        z3="-0.9315"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.08359"
                        y3="-0.94994"
                        z3="-2.09279"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.49617"
                        y3="-2.45192"
                        z3="-1.25967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C12H19ClNO5PS2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.68886099999986</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/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/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-22191.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=000210603-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">000210603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 32 32 31 16 16 16 16 16 14 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="41">34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="41">3 0 0 1 0 0 0 0 0 2 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="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000184 0.000057 0.078124 0.026695</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">-2.870792e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2533.5565095283</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">652</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="-1.594609"
                                 y3="-2.75296"
                                 z3="-0.923159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.939302"
                                 y3="0.031493"
                                 z3="0.594715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.002268"
                                 y3="1.282974"
                                 z3="-1.889558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="4.276823"
                                 y3="0.231018"
                                 z3="-0.143739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.710537"
                                 y3="-1.258712"
                                 z3="1.210711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.004342"
                                 y3="1.468602"
                                 z3="1.380519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.072893"
                                 y3="-0.960934"
                                 z3="0.299099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.353797"
                                 y3="1.099186"
                                 z3="1.340054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.680422"
                                 y3="-0.748027"
                                 z3="0.001524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.42988"
                                 y3="0.164349"
                                 z3="-1.181924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.049497"
                                 y3="1.458265"
                                 z3="-1.806793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.716071"
                                 y3="-0.514241"
                                 z3="-1.493426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.074565"
                                 y3="-0.315437"
                                 z3="0.417786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.944251"
                                 y3="2.695332"
                                 z3="-1.559429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.0094"
                                 y3="0.030727"
                                 z3="-0.843248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.549114"
                                 y3="-1.47283"
                                 z3="-0.185563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.22868"
                                 y3="0.653599"
                                 z3="0.98859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.845575"
                                 y3="-1.656663"
                                 z3="-0.242459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.168016"
                                 y3="0.478465"
                                 z3="0.951692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.68871"
                                 y3="-0.678276"
                                 z3="0.328523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.290864"
                                 y3="2.248825"
                                 z3="1.428446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.124048"
                                 y3="-1.549884"
                                 z3="-1.165061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.98656"
                                 y3="1.241483"
                                 z3="-2.892052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.015865"
                                 y3="1.683292"
                                 z3="-1.479376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.591426"
                                 y3="-1.575633"
                                 z3="-1.214974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.784515"
                                 y3="-0.471857"
                                 z3="-2.598896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.467346"
                                 y3="3.58263"
                                 z3="-2.016906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.057677"
                                 y3="2.8815"
                                 z3="-0.478333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.942525"
                                 y3="2.580679"
                                 z3="-2.014695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.866961"
                                 y3="-0.585057"
                                 z3="-1.173412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.213377"
                                 y3="1.078591"
                                 z3="-1.116074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.946895"
                                 y3="-0.045432"
                                 z3="0.255907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.688117"
                                 y3="1.525448"
                                 z3="1.46777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.28008"
                                 y3="-2.53956"
                                 z3="-0.717352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.842222"
                                 y3="1.205813"
                                 z3="1.412707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.035429"
                                 y3="2.738977"
                                 z3="2.378782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.137515"
                                 y3="2.942937"
                                 z3="0.582034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.331764"
                                 y3="1.884738"
                                 z3="1.449818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.161928"
                                 y3="-1.827748"
                                 z3="-0.931495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.08359"
                                 y3="-0.949944"
                                 z3="-2.092789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.496167"
                                 y3="-2.451922"
                                 z3="-1.259667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H19ClNO5PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.68886099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 3.444607 0.000000 6.967620 7.478182 0.000000 6.632144 7.256555 2.056666 0.000000 3.356088 1.624464 8.692479 8.237217 0.000000 5.011573 1.639207 7.734368 7.541243 2.822373 0.000000 5.146926 6.100720 3.269416 1.751086 6.850885 6.633619 0.000000 7.439402 7.408427 3.253881 1.720838 8.402969 7.367518 2.639772 0.000000 7.602688 8.675204 3.243047 1.717475 9.482249 9.068638 2.633076 2.638900 0.000000 3.456280 1.847908 7.549099 7.776602 2.797959 2.906591 6.763560 8.235285 9.232041 0.000000 4.542238 2.795543 7.054429 7.612283 4.113912 3.187649 6.911654 8.052350 9.184183 1.486395 0.000000 3.883374 2.795544 8.910462 9.124100 2.979546 3.888604 8.005038 9.638167 10.506027 1.487214 2.601240 0.000000 2.830212 1.904969 5.801119 5.408445 2.909785 2.798873 4.199067 5.684967 6.781612 2.887347 3.463398 4.117380 0.000000 5.967373 3.570196 8.077803 8.698453 4.833504 3.321384 8.127897 8.933772 10.340582 2.610165 1.546644 3.301730 4.605345 0.000000 5.219739 3.390168 10.143785 10.311926 3.341582 4.005371 9.207410 10.644448 11.746150 2.605087 3.424516 1.546745 5.105157 3.446429 0.000000 1.809928 2.929986 5.586871 5.118058 3.462661 4.139176 3.689969 5.742936 6.274349 3.460044 4.179907 4.471345 1.407014 5.548697 5.701575 0.000000 4.138259 2.808848 5.155654 4.664794 3.978643 2.919270 3.739318 4.617485 6.152751 3.898484 4.051995 5.259366 1.407256 4.946367 6.095927 2.450105 0.000000 2.760384 4.228005 4.617262 3.917467 4.798773 5.217586 2.395469 4.733569 4.925535 4.741117 5.226998 5.813945 2.433464 6.604294 7.085119 1.407902 2.829632 0.000000 4.646426 4.146960 4.093033 3.305432 5.185090 4.309621 2.475137 3.268841 4.771678 5.078546 5.133874 6.448763 2.438136 6.111915 7.411989 2.837153 1.408117 2.467537 0.000000 4.080589 4.689683 3.757517 2.783555 5.501548 5.266927 1.413055 3.359353 4.005691 5.402909 5.619163 6.660903 2.788424 6.831972 7.818992 2.429703 2.426101 1.412140 1.413334 0.000000 8.829362 8.564304 3.688156 2.751652 9.663097 8.331956 4.061696 1.485792 3.342003 9.338653 8.980723 10.784740 6.936538 9.716693 11.737824 7.110632 5.762255 6.148606 4.512133 4.770038 0.000000 7.815598 9.367063 3.612746 2.761693 10.121667 9.945790 3.435138 4.053019 1.483475 9.706514 9.675469 10.894428 7.473238 10.933802 12.240198 6.745105 7.060503 5.359559 5.758220 4.760537 4.674469 0.000000 4.665795 3.691050 7.060484 7.831411 4.858784 4.278640 7.193821 8.474185 9.351337 2.069127 1.108487 2.833713 4.127318 2.192426 3.847218 4.542436 4.796967 5.486789 5.711135 5.992973 9.391336 9.683873 0.000000 4.490787 2.807673 6.045364 6.594767 4.331728 3.033509 6.004195 6.990205 8.205925 2.096450 1.107355 3.481445 2.912076 2.179290 4.368518 3.713006 3.216388 4.568709 4.183156 4.750724 7.884386 8.764155 1.770056 0.000000 3.232981 2.930417 9.081755 9.113582 2.600068 4.303811 7.836585 9.679868 10.376688 2.092324 3.454321 1.104366 4.077047 4.333431 2.174678 4.172594 5.372031 5.523887 6.487290 6.528992 10.921255 10.715621 3.650250 4.162213 0.000000 4.264625 3.722543 8.988334 9.414334 4.035551 4.771807 8.389066 10.074336 10.786721 2.060972 2.713501 1.108397 4.784200 3.437677 2.198917 4.976419 5.906974 6.217272 6.995885 7.107393 11.186369 11.055079 2.500823 3.682854 1.780687 0.000000 6.696501 4.439591 7.816634 8.643738 5.823680 4.028149 8.293526 8.866056 10.320383 3.518983 2.175241 4.314823 5.181511 1.106355 4.522779 6.117808 5.301055 7.014281 6.319414 7.088108 9.505563 10.911608 2.545193 2.450147 5.339881 4.302617 0.000000 6.165364 3.244185 8.337239 8.752194 4.484945 2.561470 8.137182 8.788405 10.403572 2.876122 2.192449 3.604851 4.463451 1.102857 3.474089 5.599636 4.666543 6.685240 5.926839 6.807642 9.561972 11.125479 3.108535 2.570367 4.549018 4.033619 1.790888 0.000000 6.391220 4.161763 9.039304 9.696276 5.163522 4.064572 9.063310 9.993536 11.313374 2.969891 2.210564 3.146670 5.409766 1.103161 3.002127 6.251297 5.912165 7.389045 7.110377 7.751434 10.802203 11.842823 2.527647 3.107605 4.247088 3.111950 1.783273 1.798293 0.000000 5.706148 4.351197 11.051812 11.220968 4.012588 5.065561 10.055360 11.621514 12.603327 3.517841 4.375999 2.175719 6.013024 4.410464 1.106169 6.455941 7.090507 7.842080 8.379022 8.687002 12.751990 13.026791 4.620334 5.363968 2.482142 2.526143 5.444123 4.515776 3.799091 0.000000 6.004250 3.839633 10.246924 10.569206 4.140184 4.084482 9.612346 10.848878 12.085033 2.930534 3.260580 2.218430 5.541068 2.821232 1.101844 6.281678 6.358209 7.620605 7.689003 8.222920 11.840253 12.614410 3.686866 4.256379 3.112139 2.577653 3.823924 2.881707 2.163066 1.788347 0.000000 5.259591 3.027594 10.264187 10.235260 2.717535 3.495092 9.066233 10.420642 11.651303 2.906326 3.861444 2.189720 4.882490 3.849392 1.103562 5.600750 5.807190 6.998720 7.168022 7.662129 11.529340 12.247048 4.508811 4.631705 2.518393 3.111730 4.947391 3.560222 3.613980 1.783443 1.793536 0.000000 4.984280 2.839359 5.773228 5.378024 4.117359 2.318565 4.657583 5.061512 6.919310 4.048547 4.037746 5.399391 2.154221 4.597279 5.990914 3.426734 1.095818 3.924656 2.192656 3.435635 6.022710 7.924333 4.936752 3.236279 5.661240 6.107985 4.909081 4.120695 5.598309 7.043308 6.115916 5.620589 0.000000 2.889936 5.112242 4.836956 4.121359 5.501296 6.230786 2.596038 5.188557 4.805141 5.450750 5.992889 6.376365 3.432144 7.443576 7.730378 2.183269 3.922099 1.092623 3.450615 2.173755 6.604504 4.964265 6.101625 5.410768 5.970876 6.677943 7.855451 7.611614 8.162154 8.390611 8.330780 7.706950 5.017255 0.000000 5.739335 4.991103 3.946734 3.049595 6.078472 4.853790 2.729371 2.514887 4.532186 5.967564 5.861555 7.376680 3.436818 6.673495 8.253371 3.930405 2.184823 3.453498 1.093674 2.179177 3.602951 5.707257 6.469108 4.845303 7.485518 7.925981 6.753001 6.418159 7.724645 9.259865 8.444146 7.973340 2.551042 4.345224 0.000000 9.220715 8.608699 4.626672 3.637094 9.686993 8.200506 4.676106 2.057302 4.269259 9.537756 9.193764 10.984952 7.106826 9.805410 11.819659 7.449987 5.830290 6.614184 4.701424 5.204009 1.099379 5.669060 9.714756 8.106824 11.144832 11.468131 9.608902 9.532471 10.903544 12.858234 11.895652 11.526967 5.921281 7.179947 3.671575 0.000000 8.945968 8.585548 3.186382 2.936331 9.815147 8.312706 4.425260 2.142014 3.775573 9.177819 8.656669 10.646726 7.016688 9.334112 11.608881 7.240577 5.848282 6.344829 4.686917 5.007166 1.105315 4.920470 8.998045 7.550296 10.876535 10.964753 9.011511 9.256333 10.415442 12.634705 11.627644 11.484810 6.060676 6.828322 3.816618 1.811167 0.000000 9.485075 9.493070 4.115836 3.081720 10.525505 9.345632 4.476856 2.131078 3.074614 10.255511 9.939590 11.682142 7.794842 10.738208 12.688571 7.829062 6.690879 6.745635 5.374944 5.420728 1.102946 4.321732 10.300329 8.848936 11.763986 12.063054 10.532026 10.613755 11.815108 13.681651 12.830208 12.486651 7.029092 7.056242 4.540738 1.809194 1.816333 0.000000 8.805284 10.383686 4.536290 3.630827 11.096096 10.934550 4.357285 4.648922 2.056984 10.780425 10.762770 11.963608 8.482185 12.008321 13.302090 7.755163 8.029003 6.356127 6.692682 5.732804 5.068397 1.099526 10.782197 9.841720 11.759475 12.138211 11.976300 12.176285 12.927696 14.085898 13.688669 13.282613 8.866995 5.928631 6.557213 6.027844 5.398931 4.488026 0.000000 7.973308 9.465647 3.059269 2.908242 10.340859 10.025155 3.845198 4.356091 2.142303 9.621717 9.449579 10.825052 7.612146 10.683169 12.196863 6.921249 7.204929 5.599998 5.955845 5.025090 4.822824 1.105551 9.365297 8.538816 10.729306 10.890382 10.572150 10.960462 11.577850 12.988270 12.501373 12.290935 8.041216 5.243321 5.909737 5.890817 4.817080 4.543905 1.811617 0.000000 7.105137 8.986836 4.071602 3.151232 9.606764 9.726240 3.244234 4.546859 2.127865 9.301894 9.413675 10.397070 7.110059 10.756653 11.777734 6.217535 6.890050 4.826505 5.675400 4.490534 5.418960 1.103113 9.394817 8.577814 10.125681 10.554933 10.832072 10.969586 11.613072 12.503582 12.231049 11.791176 7.842433 4.251726 5.819959 6.355787 5.711830 5.181327 1.808881 1.815240 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H19ClNO5PS2</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="-1.908045"
                                 y3="2.754573"
                                 z3="0.288869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.131958"
                                 y3="-0.230582"
                                 z3="-0.917865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.731361"
                                 y3="-0.983031"
                                 z3="1.954744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="4.052028"
                                 y3="-0.148555"
                                 z3="0.10253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.905699"
                                 y3="0.95282"
                                 z3="-1.717719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.1352"
                                 y3="-1.755144"
                                 z3="-1.520111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.841296"
                                 y3="0.947525"
                                 z3="-0.529168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.20603"
                                 y3="-1.191476"
                                 z3="-1.257573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.43901"
                                 y3="0.841295"
                                 z3="-0.11241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.689298"
                                 y3="-0.155175"
                                 z3="0.842377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.306286"
                                 y3="-1.35137"
                                 z3="1.63723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.000993"
                                 y3="0.522935"
                                 z3="1.019656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.283498"
                                 y3="0.18418"
                                 z3="-0.717669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.163928"
                                 y3="-2.632495"
                                 z3="1.513627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.255714"
                                 y3="-0.13195"
                                 z3="0.395779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.807129"
                                 y3="1.420707"
                                 z3="-0.244637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.395225"
                                 y3="-0.825653"
                                 z3="-1.131887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.579979"
                                 y3="1.64654"
                                 z3="-0.160263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.994864"
                                 y3="-0.610873"
                                 z3="-1.066183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.465713"
                                 y3="0.627338"
                                 z3="-0.573592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.170222"
                                 y3="-2.318338"
                                 z3="-1.167616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.819016"
                                 y3="1.792756"
                                 z3="0.960444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.290866"
                                 y3="-1.000294"
                                 z3="2.688539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.255966"
                                 y3="-1.588132"
                                 z3="1.378377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.888182"
                                 y3="1.544566"
                                 z3="0.615716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.112078"
                                 y3="0.615999"
                                 z3="2.118539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.686581"
                                 y3="-3.443549"
                                 z3="2.095308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.230604"
                                 y3="-2.954006"
                                 z3="0.460784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.18161"
                                 y3="-2.488463"
                                 z3="1.914303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.138605"
                                 y3="0.497366"
                                 z3="0.615037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.447845"
                                 y3="-1.142932"
                                 z3="0.789559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.151534"
                                 y3="-0.190885"
                                 z3="-0.701272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.816651"
                                 y3="-1.761832"
                                 z3="-1.515012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.976431"
                                 y3="2.592497"
                                 z3="0.216324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.702132"
                                 y3="-1.37185"
                                 z3="-1.407956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.963021"
                                 y3="-2.928906"
                                 z3="-2.05807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.998474"
                                 y3="-2.906059"
                                 z3="-0.247394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.203132"
                                 y3="-1.932635"
                                 z3="-1.19624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.859125"
                                 y3="2.066574"
                                 z3="0.73207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.754824"
                                 y3="1.311468"
                                 z3="1.953663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.168748"
                                 y3="2.682855"
                                 z3="0.918815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C12H19ClNO5PS2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.68886099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4095726 0.0887629 0.0840298</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= 17391 NPrTT= 83951 LenC2= 13510 LenP2D= 39171.</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= 290 RedAO= T EigKep= 5.21D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 272 273 273 273 273 MxSgAt= 41 MxSgA2= 41.</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">-2494.46511614425</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2493.27853195923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.186584185022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2492.43220353668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.846328422547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2494.76446100305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.332257466375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.21433098864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.449869985589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.23503939169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020708403046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.32622130610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091181914417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.32614388138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077424724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33303489160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006891010224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33344005463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405163028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33348911477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049060134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33349432303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005208265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337158629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000122736747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33336950155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002084736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337227068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002769129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337258085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337273515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337275410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337275562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337275579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337275582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2495.33337275587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-2495.33337276</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.486581413388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.096060756066e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.445136264985e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=902825938.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274888 IEndB=      274888 NGot=   939524096 MDV=    49019099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019099 LenY=    48934558</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523392 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=902563416.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 4.82D+02 6.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.05D+02 2.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.49D+00 9.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 8.43D-04 2.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.57D-07 3.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.70D-11 5.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 4.16D-15 8.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 600 with 126 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 241.36 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">320.656 -7.883 215.243 -6.134 5.437 188.178</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">479.046 -31.496 468.896 -16.704 10.429 429.431</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">PT4139.899S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T00:48:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-100.72117 -88.30121 -88.08642 -76.53663 -18.83115 -18.82281 -18.82185 -18.76298 -18.76052 -14.03544 -10.00557 -10.00038 -9.97092 -9.97009 -9.96955 -9.94500 -9.94469 -9.94381 -9.93805 -9.93670 -9.88624 -9.88312 -9.20004 -7.89154 -7.68700 -7.02630 -7.01191 -7.01133 -6.50548 -5.91120 -5.91000 -5.90881 -5.71347 -5.69959 -5.69939 -4.72191 -4.72146 -4.72142 -1.01074 -0.97314 -0.97258 -0.95769 -0.87585 -0.84318 -0.83653 -0.78472 -0.73390 -0.70970 -0.70069 -0.69856 -0.67022 -0.66312 -0.65074 -0.62867 -0.59147 -0.58582 -0.57786 -0.54421 -0.52857 -0.50220 -0.48437 -0.47832 -0.46419 -0.45900 -0.44001 -0.42978 -0.42720 -0.42481 -0.42100 -0.41716 -0.41323 -0.41092 -0.39920 -0.39420 -0.38908 -0.38362 -0.38295 -0.37555 -0.36029 -0.35400 -0.34886 -0.34397 -0.32660 -0.32328 -0.31758 -0.31655 -0.31133 -0.30230 -0.29837 -0.28631 -0.28291 -0.28015 -0.25720 -0.25282 -0.24511 -0.24325 -0.23896 -0.23675 -0.23446 -0.23155 -0.19967</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.10511 -0.08769 -0.07910 -0.07305 -0.04619 -0.03845 -0.03407 -0.01106 0.00116 0.01077 0.01109 0.05164 0.07019 0.07799 0.08447 0.08928 0.09514 0.09947 0.10171 0.10853 0.11771 0.12873 0.13469 0.13844 0.14169 0.14518 0.15033 0.15382 0.15520 0.15752 0.16358 0.17208 0.17344 0.17514 0.18540 0.19106 0.19799 0.20081 0.21251 0.21408 0.22142 0.22401 0.23142 0.23640 0.24137 0.24560 0.26483 0.26610 0.27630 0.28163 0.28705 0.28920 0.29509 0.30241 0.30397 0.31267 0.32040 0.33401 0.33519 0.33743 0.34795 0.35727 0.36476 0.37308 0.37492 0.37969 0.38355 0.39320 0.39606 0.41907 0.42390 0.44215 0.45560 0.46126 0.46885 0.48166 0.48811 0.49521 0.49924 0.50743 0.52413 0.53513 0.55408 0.56168 0.57999 0.58394 0.59238 0.60406 0.61443 0.62281 0.63092 0.63278 0.64252 0.65241 0.68699 0.69957 0.71286 0.71890 0.72822 0.73257 0.76355 0.77147 0.77455 0.78556 0.79446 0.80915 0.82873 0.83383 0.84700 0.85280 0.86134 0.87563 0.88138 0.88974 0.89604 0.92549 0.93022 0.94680 0.95450 0.97572 0.98348 0.99670 1.01312 1.02394 1.02874 1.04121 1.05467 1.05984 1.06163 1.07016 1.09324 1.09401 1.10197 1.12568 1.12726 1.15764 1.16233 1.16852 1.20211 1.20673 1.25243 1.26632 1.28686 1.33872 1.39427 1.40827 1.48049 1.50684 1.56930 1.61669 1.73962 4.54610 4.67435 4.68289 5.08524 5.10967 5.11898 5.11982 5.17645 5.19208 5.87328 5.89649 5.92708 6.20086 7.26237 7.41643 8.83871 22.23304 22.46600 22.47401 22.47610 22.49286 22.53524 22.54686 22.61345 22.62535 22.65438 22.67289 22.75300 31.45620 41.40134 41.44692 41.45073 41.46342 41.53273 166.56049 191.44914 191.66414 217.74247</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl S S P O O O O O N 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="41">0.006043 0.946296 -0.208252 0.874510 -0.515606 -0.533142 -0.494094 -0.469831 -0.456125 -0.330635 -0.327926 -0.331858 0.025542 -0.650523 -0.652168 -0.103359 -0.209932 -0.365304 -0.323099 0.389218 -0.474441 -0.475790 0.233252 0.231570 0.258408 0.218416 0.212384 0.263232 0.209265 0.214761 0.219069 0.255746 0.307680 0.287057 0.290587 0.250663 0.241776 0.249150 0.249725 0.241991 0.245745</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl S S P O O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.006043 0.946296 -0.208252 0.874510 -0.515606 -0.533142 -0.494094 -0.469831 -0.456125 -0.330635 0.136896 0.144966 0.025542 0.034359 0.037408 -0.103359 0.097748 -0.078247 -0.032512 0.389218 0.267148 0.261672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.94985683e+00 -3.45797206e-01 1.65062818e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20656036e+02 -7.88302180e+00 2.15242532e+02 -6.13374165e+00 5.43673514e+00 1.88178381e+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">-5.2390 -3.0169 0.0013 0.0015 0.0018 6.6585 12.5565 20.2961 29.7525</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">9.1329 20.1136 29.7027 38.1956 43.3618 48.7365 55.4749 72.6122 77.2415 102.9323 109.9772 113.6241 118.4145 128.4649 138.5254 147.9186 156.9353 166.8659 171.1328 188.4978 215.6376 218.6756 229.4011 240.5507 247.8955 260.1973 265.1820 282.2761 298.7605 343.4030 355.0638 372.6801 382.0119 396.6781 412.8024 427.6680 444.9651 458.7449 465.4042 497.0334 551.6526 578.2743 601.7331 661.4151 688.0841 695.8480 702.4146 708.7460 744.1469 754.3216 793.7589 819.3182 850.3275 871.8891 884.3295 904.3299 930.4215 955.0539 970.0731 984.0536 990.5295 1005.3344 1060.6599 1073.5397 1079.2202 1082.2597 1112.8164 1113.6594 1132.3572 1133.7794 1143.4714 1160.7213 1178.7566 1188.8605 1241.4343 1276.3120 1302.9231 1343.7011 1353.4760 1372.1498 1382.1732 1387.3444 1392.6118 1423.4306 1424.6286 1439.7723 1440.7506 1449.6110 1457.4559 1458.7455 1465.6283 1468.4329 1469.5639 1472.4593 1485.9233 1489.1770 1573.8594 1582.5341 2978.5651 2987.3503 2988.7739 2989.2406 2991.8355 2994.6790 3032.2455 3060.7487 3080.5650 3085.6213 3094.7586 3097.1308 3109.4613 3116.4270 3136.6039 3139.1881 3144.5373 3174.5425 3186.5465</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">6.0687 5.2845 3.9502 3.9845 5.5081 3.7015 4.5736 2.2719 3.9164 3.6860 1.4008 2.2579 1.2582 2.4675 3.8588 4.5402 5.0167 6.1344 4.7696 2.5319 3.6140 8.2717 2.9908 9.0228 1.6464 4.4264 4.0907 3.1583 8.2755 4.6776 6.2535 5.3587 3.1795 5.5805 7.9214 4.2024 8.9653 3.6462 5.6412 7.2071 7.0827 4.3104 5.3726 8.1404 10.4502 12.7725 4.7928 6.5240 1.9266 1.1927 12.4455 1.6260 1.3274 7.3295 1.5732 2.2256 13.0580 11.3838 11.0689 1.3909 4.9770 2.9565 1.8662 1.7744 1.9775 1.8158 1.2403 1.2425 1.2971 1.3007 1.3607 1.8364 3.2700 3.1428 1.4896 1.2606 1.1488 1.2039 1.1881 4.6403 1.2091 5.4174 1.1977 1.1254 1.1220 1.1515 2.1746 1.0737 1.0512 1.0506 1.0451 1.0515 1.0517 1.0463 1.0467 1.0501 8.1688 6.9506 1.0596 1.0304 1.0373 1.0303 1.0487 1.0517 1.1013 1.0993 1.0981 1.0971 1.1045 1.1048 1.1018 1.1004 1.1037 1.1038 1.0900 1.0956 1.0932</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0003 0.0013 0.0021 0.0034 0.0061 0.0052 0.0083 0.0071 0.0138 0.0230 0.0100 0.0172 0.0104 0.0240 0.0436 0.0585 0.0728 0.1006 0.0823 0.0530 0.0990 0.2330 0.0927 0.3076 0.0596 0.1766 0.1695 0.1483 0.4352 0.3250 0.4645 0.4385 0.2734 0.5174 0.7953 0.4529 1.0458 0.4521 0.7199 1.0490 1.2699 0.8493 1.1461 2.0982 2.9151 3.6438 1.3932 1.9308 0.6286 0.3999 4.6200 0.6431 0.5655 3.2828 0.7249 1.0724 6.6602 6.1178 6.1371 0.7936 2.8771 1.7605 1.2370 1.2049 1.3570 1.2531 0.9050 0.9079 0.9799 0.9851 1.0483 1.4577 2.6770 2.6171 1.3526 1.2099 1.1490 1.2807 1.2824 5.1476 1.3610 6.1434 1.3685 1.3435 1.3417 1.4063 2.6596 1.3293 1.3157 1.3171 1.3227 1.3359 1.3382 1.3366 1.3617 1.3721 11.9217 10.2561 5.5389 5.4177 5.4594 5.4242 5.5304 5.5571 5.9660 6.0679 6.1396 6.1546 6.2326 6.2440 6.2767 6.2968 6.3974 6.4087 6.3501 6.5051 6.5402</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 16 16 15 8 8 8 8 8 7 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>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">387.01308</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9999 0.00936 -0.01015 -0.00927 0.99992 0.00855 0.01023 -0.00846 0.99991</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.40957 0.08876 0.08403</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">791939.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">13.14 28.94 42.74 54.95 62.39 70.12 79.82 104.47 111.13 148.10 158.23 163.48 170.37 184.83 199.31 212.82 225.79 240.08 246.22 271.21 310.25 314.63 330.06 346.10 356.67 374.37 381.54 406.13 429.85 494.08 510.86 536.20 549.63 570.73 593.93 615.32 640.20 660.03 669.61 715.12 793.70 832.01 865.76 951.63 990.00 1001.17 1010.62 1019.73 1070.66 1085.30 1142.04 1178.81 1223.43 1254.45 1272.35 1301.13 1338.67 1374.11 1395.72 1415.83 1425.15 1446.45 1526.05 1544.58 1552.76 1557.13 1601.09 1602.31 1629.21 1631.25 1645.20 1670.02 1695.97 1710.50 1786.14 1836.33 1874.61 1933.28 1947.35 1974.22 1988.64 1996.08 2003.66 2048.00 2049.72 2071.51 2072.92 2085.66 2096.95 2098.81 2108.71 2112.74 2114.37 2118.54 2137.91 2142.59 2264.43 2276.91 4285.49 4298.13 4300.17 4300.85 4304.58 4308.67 4362.72 4403.73 4432.24 4439.52 4452.66 4456.07 4473.82 4483.84 4512.87 4516.59 4524.28 4567.45 4584.72</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.301634</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.239303</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2495.031739</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2495.003955</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2495.003011</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2495.094070</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">191.650</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.752</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.908</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">111.990</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.191</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.849</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.351</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.099</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.868</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.612</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.941</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.938</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.925</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
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                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.68886099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H19ClNO5PS2/c1-5-14(6-2)22(15,16)12-8-7-10(9-11(12)13)19-20(21,17-3)18-4/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,21,22,11,12,19,17,18,20,16,13,1,10,5,6,8,9,7,4,3,2/E:(1,2)(3,4)(5,6)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,20.4,21.1/rA:41ClSS1P4O1O1OOONCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s4;s4;s4;s2;s10;s10;s2;s11;s12;s1s13;s13;s16;s17;s7s18s19;s8;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
