<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095179</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-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.3951"
                        y3="4.0030"
                        z3="-0.8154"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.6552"
                        y3="-2.6795"
                        z3="-1.6061"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.3341"
                        y3="0.1042"
                        z3="0.8117"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.2543"
                        y3="-0.8407"
                        z3="1.1854"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.0285"
                        y3="-2.2132"
                        z3="0.8105"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.3379"
                        y3="-0.4595"
                        z3="2.5826"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.8005"
                        y3="0.2270"
                        z3="0.3591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9746"
                        y3="1.3780"
                        z3="-0.3076"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7558"
                        y3="-1.2885"
                        z3="-0.2706"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7866"
                        y3="-0.4006"
                        z3="0.4199"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7531"
                        y3="2.7582"
                        z3="0.2800"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2451"
                        y3="-1.3045"
                        z3="-0.5558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5544"
                        y3="0.6063"
                        z3="0.9780"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1883"
                        y3="-1.0711"
                        z3="-0.7219"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1842"
                        y3="0.2894"
                        z3="-0.7770"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7629"
                        y3="0.9541"
                        z3="0.3745"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.3969"
                        y3="-0.7233"
                        z3="-1.3253"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.4766"
                        y3="0.6607"
                        z3="-1.4221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.5242"
                        y3="1.2796"
                        z3="-1.3013"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0564"
                        y3="1.2634"
                        z3="-0.3909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1875"
                        y3="-1.2209"
                        z3="-1.2054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4713"
                        y3="-2.2115"
                        z3="0.2430"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.6893"
                        y3="2.9695"
                        z3="0.4269"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2579"
                        y3="2.8712"
                        z3="1.2450"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5983"
                        y3="-0.4425"
                        z3="-1.1173"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8355"
                        y3="-1.3920"
                        z3="0.3615"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.2401"
                        y3="1.1399"
                        z3="1.8695"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5860"
                        y3="-1.8564"
                        z3="-1.1679"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3676"
                        y3="1.7446"
                        z3="0.8112"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7145"
                        y3="-1.2485"
                        z3="-2.2221"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.4377"
                        y3="0.5013"
                        z3="-2.5050"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.7081"
                        y3="1.7194"
                        z3="-1.2626"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.2902"
                        y3="0.0575"
                        z3="-1.0075"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1591999999999</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/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/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-30430.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=000095179.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000095179</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 32 32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 31.9720718 31.9720718 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 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="33">3 3 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 4 4 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 7 8 9 5 6 7 10 11 19 20 12 21 22 13 14 23 24 25 26 16 27 17 28 16 17 18 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7781 1.7782 1.6037 1.8126 1.8135 1.4506 1.4507 1.7133 1.7685 1.5163 1.0954 1.091 1.5164 1.0961 1.0939 1.3838 1.3837 1.0945 1.0949 1.0877 1.0944 1.3949 1.0855 1.3949 1.0855 1.3947 1.395 1.4914 1.0869 1.0867 1.0953 1.0954 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 7 8 5 5 5 6 6 7 3 3 3 3 11 11 19 3 3 3 12 12 21 4 4 13 1 1 1 8 8 23 2 2 2 9 9 25 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 9 9 6 7 10 7 10 10 4 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 9 25 26 25 26 26 16 27 27 17 28 28 17 18 18 15 29 29 15 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">96.3052 96.4735 95.105 120.5821 110.1795 107.0077 109.6474 107.5519 99.7638 113.8858 110.4101 110.5938 108.8864 111.9146 105.6662 109.2072 110.4086 109.9413 107.8962 110.4541 109.5614 108.5188 119.1601 119.2174 121.6226 110.2277 107.3657 107.7128 111.6982 111.6002 108.0532 110.2273 103.4741 107.9893 114.0565 111.9026 108.7162 119.1869 121.889 118.9226 119.187 121.9045 118.9068 119.9998 120.0146 119.9857 120.0054 119.311 120.6836 119.9984 119.3206 120.681 111.1402 111.1479 110.0683 106.9858 108.7086 108.6892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 9 7 7 7 9 9 9 7 7 7 8 8 8 5 6 10 5 5 6 6 7 7 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 14 14 4 4 13 13 10 10 27 27 10 10 28 28 17 17 18 18 16 16 18 18 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 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 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 4 11 19 20 11 19 20 12 21 22 12 21 22 3 3 3 13 14 13 14 13 14 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.9998 -84.1093 -81.4607 42.9572 162.9566 -178.5694 -54.1515 65.8479 -155.5266 -33.4108 84.7671 -58.5707 63.5452 -178.2769 67.7028 -67.2696 -179.9975 -155.2472 24.754 -24.3451 155.6561 90.0018 -89.997 -179.5329 61.1945 -59.8879 56.8097 -62.4629 176.4548 -61.9484 178.779 57.6966 -179.529 64.5948 -59.3379 58.6574 -57.2187 178.8486 -60.833 -176.7091 59.3582 -179.984 -0.4415 0.0147 179.5573 179.9889 0.4776 -0.0098 -179.5211 -0.0116 -179.9945 -179.5678 0.4492 0.0018 179.9981 179.5279 -0.4758 0.0039 179.9866 -179.9732 0.0095 0.0011 -179.9952 179.9781 -0.0181 -149.3111 -30.2719 90.1988 30.7118 149.751 -89.7782</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11935 NPrTT= 57035 LenC2= 9836 LenP2D= 29257.</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= 242 RedAO= T EigKep= 7.32D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 12 out of a maximum of 172</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="93">0.00139 0.00322 0.00393 0.00553 0.00568 0.00868 0.00946 0.01630 0.01747 0.02156 0.02157 0.02160 0.02186 0.02229 0.02237 0.02307 0.02605 0.04324 0.04650 0.04769 0.05256 0.05321 0.05489 0.06010 0.06150 0.07110 0.07193 0.07318 0.08922 0.09141 0.11406 0.11543 0.12308 0.12486 0.12773 0.14887 0.15762 0.15877 0.15937 0.16000 0.16000 0.16002 0.16005 0.16009 0.16018 0.16039 0.16250 0.16594 0.17726 0.18394 0.20937 0.22005 0.22076 0.22365 0.22614 0.22896 0.23132 0.24137 0.24603 0.24996 0.25129 0.26265 0.27963 0.28210 0.29406 0.30654 0.30816 0.33106 0.33627 0.34151 0.34201 0.34217 0.34228 0.34267 0.34314 0.34351 0.34420 0.34524 0.34758 0.35132 0.35183 0.35206 0.35336 0.35361 0.40824 0.42469 0.43191 0.46482 0.46929 0.48205 0.48704 0.63913 0.90453</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.28879695D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00223261 0.00000218 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">3.56692 3.58406 3.47165 3.61335 3.70547 3.11951 3.08327 3.54580 3.55357 2.88177 2.08101 2.08260 2.86769 2.08134 2.08430 2.65188 2.65266 2.07377 2.07797 2.07978 2.07775 2.66887 2.06895 2.66776 2.06824 2.68327 2.68498 2.86842 2.07129 2.07141 2.08600 2.08574 2.09248 1.62261 1.79330 1.74826 2.06611 1.86981 1.91405 1.99577 1.87837 1.70471 1.83278 1.89837 1.84468 1.85719 1.94900 1.96394 1.94372 1.94428 1.83731 1.75405 1.98852 1.98268 1.93750 2.05738 2.07309 2.15222 1.86635 1.86729 1.84893 1.95101 1.97863 1.94334 1.88519 1.82813 1.84048 1.99034 1.96954 1.93721 2.05628 2.09596 2.13078 2.05609 2.10297 2.12394 2.07229 2.10622 2.10432 2.11465 2.08259 2.08594 2.11480 2.08293 2.08546 1.94773 1.94795 1.93282 1.88761 1.87201 1.87227 2.92479 -1.59342 -1.19117 0.90387 2.97219 -2.99794 -0.90290 1.16542 -3.12493 -0.96138 1.05235 -1.45947 0.70409 2.71781 0.82504 -1.50096 2.80397 -2.58755 0.52126 -0.31815 2.79065 1.75250 -1.42188 -3.10757 1.13740 -1.07649 1.14654 -0.89168 -3.10557 -1.05434 -3.09256 0.97673 -3.13320 1.12573 -1.10568 1.07463 -0.94962 3.10215 -1.16742 3.09151 0.86010 3.11678 -0.00608 0.00957 -3.11329 -3.11414 0.00719 -0.00722 3.11411 -0.00506 3.13887 3.11740 -0.02185 0.00029 3.14048 -3.12078 0.01940 -0.00134 3.13790 -3.11458 0.02466 0.00380 -3.13638 3.11707 -0.02311 -2.63584 -0.52146 1.56318 0.53463 2.64901 -1.54954</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">0.00004 0.00003 0.00003 0.00009 0.00000 0.00004 0.00020 -0.00016 0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00002 -0.00003 0.00006 0.00005 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00003 -0.00004 0.00010 0.00027 -0.00021 0.00025 0.00038 -0.00055 0.00027 -0.00005 0.00003 -0.00004 -0.00007 0.00003 -0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00006 0.00000 0.00005 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00010 -0.00055 -0.00037 -0.00021 -0.00008 0.00039 0.00039 0.00002 -0.00055 0.00043 0.00017 -0.00037 0.00012 -0.00004 -0.00003 0.00014 0.00006 -0.00021 -0.00009 0.00012 0.00018 -0.00011 -0.00009 -0.00009 0.00017 0.00001 -0.00006 -0.00009 0.00001 0.00004 0.00007 0.00029 -0.00008 -0.00015 -0.00003 -0.00002 -0.00001 -0.00008 -0.00004 0.00013 -0.00011 0.00005 0.00007 0.00007 -0.00001 -0.00006 -0.00004 0.00006 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00019 -0.00061 -0.00061 -0.00078 -0.00074 -0.00003 -0.00020 -0.00016 -0.00076 -0.00072 -0.00095 -0.00086 -0.00082 -0.00105 -0.00009 -0.00005 0.00010 0.00132 0.00113 0.00134 0.00115 0.00154 0.00135 -0.00003 0.00003 -0.00012 0.00034 0.00040 0.00026 0.00021 0.00027 0.00013 -0.00021 -0.00028 -0.00022 -0.00006 -0.00013 -0.00007 -0.00017 -0.00025 -0.00019 0.00016 -0.00011 0.00037 0.00010 -0.00014 0.00000 -0.00035 -0.00021 -0.00022 -0.00020 0.00005 0.00008 0.00019 0.00020 0.00004 0.00005 0.00008 0.00005 0.00016 0.00014 -0.00006 -0.00007 -0.00014 -0.00015 0.00027 0.00029 0.00029 0.00035 0.00037 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">0.00011 0.00007 0.00010 0.00016 -0.00002 0.00008 0.00014 -0.00046 0.00014 0.00000 -0.00002 0.00001 -0.00005 -0.00003 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00016 0.00024 -0.00011 -0.00018 0.00024 0.00030 -0.00020 -0.00001 -0.00014 -0.00005 0.00005 -0.00026 0.00007 0.00010 0.00006 0.00006 0.00007 0.00006 -0.00005 -0.00019 0.00008 -0.00009 0.00010 -0.00001 0.00000 0.00003 0.00006 0.00003 -0.00003 -0.00008 0.00000 0.00005 0.00017 -0.00008 -0.00008 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00006 -0.00007 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00011 0.00032 0.00046 0.00055 0.00051 0.00062 0.00071 0.00067 -0.00086 -0.00083 -0.00071 -0.00094 -0.00091 -0.00078 -0.00001 0.00006 0.00019 0.00095 0.00115 0.00083 0.00103 0.00108 0.00129 -0.00001 -0.00006 0.00004 -0.00008 -0.00013 -0.00003 -0.00031 -0.00035 -0.00025 -0.00029 -0.00031 -0.00013 -0.00040 -0.00042 -0.00024 -0.00029 -0.00031 -0.00013 -0.00020 0.00009 -0.00042 -0.00012 0.00014 -0.00006 0.00036 0.00016 0.00029 0.00025 -0.00001 -0.00006 -0.00017 -0.00021 0.00003 0.00000 -0.00012 -0.00007 -0.00014 -0.00009 0.00006 0.00010 0.00008 0.00012 0.00045 0.00045 0.00046 0.00043 0.00043 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">0.00008 0.00002 0.00020 0.00043 -0.00024 0.00033 0.00051 -0.00101 0.00040 -0.00005 0.00001 -0.00003 -0.00011 -0.00001 0.00002 -0.00005 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00009 0.00001 0.00007 -0.00001 0.00002 0.00005 0.00007 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00071 -0.00013 -0.00032 -0.00026 0.00063 0.00069 -0.00018 -0.00057 0.00029 0.00012 -0.00033 -0.00014 0.00003 0.00007 0.00020 0.00013 -0.00014 -0.00004 0.00007 -0.00001 -0.00003 -0.00017 0.00001 0.00016 0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00000 0.00029 -0.00003 0.00001 -0.00011 -0.00010 -0.00004 -0.00007 -0.00008 0.00015 -0.00010 0.00011 -0.00001 0.00006 -0.00001 -0.00005 -0.00003 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00004 0.00000 -0.00008 -0.00028 -0.00015 -0.00023 -0.00023 0.00059 0.00051 0.00051 -0.00162 -0.00155 -0.00165 -0.00180 -0.00173 -0.00183 -0.00009 0.00000 0.00029 0.00227 0.00229 0.00217 0.00219 0.00262 0.00264 -0.00005 -0.00003 -0.00007 0.00026 0.00027 0.00023 -0.00010 -0.00008 -0.00012 -0.00050 -0.00059 -0.00036 -0.00046 -0.00055 -0.00032 -0.00047 -0.00056 -0.00032 -0.00004 -0.00002 -0.00005 -0.00003 0.00000 -0.00006 0.00001 -0.00005 0.00007 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00008 0.00005 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00003 -0.00006 -0.00004 0.00072 0.00074 0.00075 0.00078 0.00081 0.00081</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">3.56700 3.58408 3.47185 3.61378 3.70523 3.11984 3.08379 3.54479 3.55398 2.88172 2.08102 2.08257 2.86758 2.08133 2.08433 2.65183 2.65271 2.07379 2.07796 2.07979 2.07776 2.66896 2.06895 2.66783 2.06823 2.68329 2.68503 2.86849 2.07129 2.07142 2.08602 2.08575 2.09250 1.62261 1.79258 1.74813 2.06579 1.86955 1.91468 1.99646 1.87819 1.70414 1.83306 1.89849 1.84435 1.85705 1.94903 1.96401 1.94392 1.94441 1.83717 1.75402 1.98859 1.98268 1.93746 2.05721 2.07310 2.15238 1.86636 1.86726 1.84890 1.95105 1.97864 1.94334 1.88548 1.82811 1.84050 1.99023 1.96944 1.93717 2.05621 2.09588 2.13093 2.05599 2.10308 2.12393 2.07235 2.10622 2.10427 2.11463 2.08264 2.08592 2.11478 2.08297 2.08544 1.94778 1.94800 1.93279 1.88758 1.87197 1.87227 2.92471 -1.59370 -1.19132 0.90364 2.97196 -2.99735 -0.90239 1.16593 -3.12655 -0.96293 1.05070 -1.46126 0.70236 2.71599 0.82495 -1.50096 2.80426 -2.58528 0.52354 -0.31598 2.79284 1.75512 -1.41924 -3.10762 1.13737 -1.07656 1.14680 -0.89140 -3.10534 -1.05444 -3.09264 0.97661 -3.13370 1.12513 -1.10604 1.07417 -0.95017 3.10184 -1.16789 3.09095 0.85977 3.11674 -0.00610 0.00952 -3.11332 -3.11414 0.00713 -0.00722 3.11406 -0.00499 3.13892 3.11745 -0.02183 0.00031 3.14047 -3.12070 0.01945 -0.00139 3.13788 -3.11457 0.02470 0.00380 -3.13636 3.11701 -0.02314 -2.63512 -0.52071 1.56393 0.53541 2.64981 -1.54872</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">0.000203 0.000026 0.006744 0.002233</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">-3.322209e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 3 3 4 4 4 4 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">11 12 7 8 9 5 6 7 10 11 19 20 12 21 22 13 14 23 24 25 26 16 27 17 28 16 17 18 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8875 1.8966 1.8371 1.9121 1.9608 1.6508 1.6316 1.8764 1.8805 1.525 1.1012 1.1021 1.5175 1.1014 1.103 1.4033 1.4037 1.0974 1.0996 1.1006 1.0995 1.4123 1.0948 1.4117 1.0945 1.4199 1.4208 1.5179 1.0961 1.0961 1.1039 1.1037 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 7 8 5 5 5 6 6 7 3 3 3 3 11 11 19 3 3 3 12 12 21 4 4 13 1 1 1 8 8 23 2 2 2 9 9 25 10 10 16 10 10 17 16 16 17 13 13 15 14 14 15 15 15 15 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">8 9 9 6 7 10 7 10 10 4 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 8 23 24 23 24 24 9 25 26 25 26 26 16 27 27 17 28 28 17 18 18 15 29 29 15 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">92.969 102.7483 100.1677 118.3797 107.132 109.6671 114.3491 107.6228 97.6726 105.0104 108.7687 105.6924 106.409 111.6696 112.5254 111.367 111.3993 105.2701 100.4998 113.9337 113.5995 111.0104 117.8794 118.779 123.313 106.9338 106.9879 105.9362 111.7847 113.3669 111.3453 108.0135 104.7444 105.4518 114.0381 112.8462 110.9939 117.8164 120.0896 122.0849 117.8053 120.4913 121.6928 118.7335 120.6776 120.5687 121.1608 119.3235 119.5156 121.169 119.343 119.488 111.5969 111.6096 110.7423 108.1522 107.2583 107.2732</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 9 7 7 7 9 9 9 7 7 7 8 8 8 5 6 10 5 5 6 6 7 7 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 14 14 4 4 13 13 10 10 27 27 10 10 28 28 17 17 18 18 16 16 18 18 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 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 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 4 11 19 20 11 19 20 12 21 22 12 21 22 3 3 3 13 14 13 14 13 14 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 16 27 16 27 17 28 17 28 15 29 15 29 15 30 15 30 13 29 13 29 14 30 14 30 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">167.5779 -91.2961 -68.249 51.7881 170.2939 -171.7695 -51.7324 66.7735 -179.0454 -55.0829 60.295 -83.6213 40.3413 155.7192 47.2716 -85.9988 160.6555 -148.2556 29.866 -18.2288 159.8927 100.4108 -81.4676 -178.0506 65.1683 -61.6784 65.6918 -51.0893 -177.936 -60.4094 -177.1905 55.9628 -179.5193 64.4994 -63.3509 61.5719 -54.4094 177.7404 -66.8885 177.1302 49.28 178.5783 -0.3486 0.5486 -178.3783 -178.4269 0.4121 -0.4139 178.4251 -0.29 179.8442 178.6141 -1.2517 0.0168 179.936 -178.8074 1.1118 -0.077 179.7885 -178.4526 1.413 0.2177 -179.7015 178.5951 -1.3241 -151.0224 -29.8773 89.5637 30.6319 151.777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.3951"
                                 y3="4.0030"
                                 z3="-0.8154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.6552"
                                 y3="-2.6795"
                                 z3="-1.6061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.3341"
                                 y3="0.1042"
                                 z3="0.8117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.2543"
                                 y3="-0.8407"
                                 z3="1.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.0285"
                                 y3="-2.2132"
                                 z3="0.8105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.3379"
                                 y3="-0.4595"
                                 z3="2.5826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.8005"
                                 y3="0.2270"
                                 z3="0.3591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.9746"
                                 y3="1.3780"
                                 z3="-0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.7558"
                                 y3="-1.2885"
                                 z3="-0.2706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7866"
                                 y3="-0.4006"
                                 z3="0.4199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7531"
                                 y3="2.7582"
                                 z3="0.2800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.2451"
                                 y3="-1.3045"
                                 z3="-0.5558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5544"
                                 y3="0.6063"
                                 z3="0.9780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1883"
                                 y3="-1.0711"
                                 z3="-0.7219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1842"
                                 y3="0.2894"
                                 z3="-0.7770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.7629"
                                 y3="0.9541"
                                 z3="0.3745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.3969"
                                 y3="-0.7233"
                                 z3="-1.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.4766"
                                 y3="0.6607"
                                 z3="-1.4221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.5242"
                                 y3="1.2796"
                                 z3="-1.3013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0564"
                                 y3="1.2634"
                                 z3="-0.3909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1875"
                                 y3="-1.2209"
                                 z3="-1.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4713"
                                 y3="-2.2115"
                                 z3="0.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.6893"
                                 y3="2.9695"
                                 z3="0.4269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2579"
                                 y3="2.8712"
                                 z3="1.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5983"
                                 y3="-0.4425"
                                 z3="-1.1173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.8355"
                                 y3="-1.3920"
                                 z3="0.3615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.2401"
                                 y3="1.1399"
                                 z3="1.8695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5860"
                                 y3="-1.8564"
                                 z3="-1.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.3676"
                                 y3="1.7446"
                                 z3="0.8112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7145"
                                 y3="-1.2485"
                                 z3="-2.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.4377"
                                 y3="0.5013"
                                 z3="-2.5050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.7081"
                                 y3="1.7194"
                                 z3="-1.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.2902"
                                 y3="0.0575"
                                 z3="-1.0075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.1591999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/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">0.3262660 0.1489218 0.1215871</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="242">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">0.74382 1.22405 0.97383 1.01194 1.08517 0.92035 1.80072 1.79259 1.79512 0.22748 0.22808 0.22783 0.89796 0.79485 0.82787 0.89912 0.74873 0.78030 0.74382 1.22405 0.97391 1.01180 1.08434 0.92032 1.80187 1.79096 1.79567 0.22747 0.22821 0.22787 0.91127 0.77464 0.83401 0.94923 0.68552 0.79561 0.74106 1.22730 0.97851 1.00459 1.11614 0.79548 1.79679 1.79511 1.80452 0.20974 0.20996 0.20855 0.69447 0.67601 0.79696 0.21771 0.38131 0.61116 0.74092 1.22755 0.97509 1.00603 1.16038 0.37308 1.79993 1.79924 1.79978 0.20891 0.20813 0.20789 0.74300 0.73764 0.74549 0.55805 0.34232 0.34493 1.13249 0.85912 0.95121 1.01746 1.22565 0.98705 1.20970 0.46073 0.27549 0.44961 1.13252 0.85909 0.95421 1.01358 1.22554 1.20850 0.98152 0.46393 0.44396 0.27564 1.15996 0.83007 0.86265 1.06509 0.79064 1.04980 1.06769 0.10052 0.42016 0.44368 1.17427 0.81404 0.72901 0.70635 0.95548 0.83947 0.89928 0.19476 0.01094 0.19371 1.17427 0.81403 0.72772 0.71301 0.89079 0.89582 0.91104 0.05644 0.18210 0.21578 1.17424 0.81386 0.74924 0.51115 0.84972 0.90841 0.90978 -0.03760 0.10474 0.06432 1.17425 0.81417 0.72150 0.80229 0.97737 0.80649 0.88333 0.26038 0.05777 0.14015 1.17426 0.81415 0.72358 0.78660 0.91186 0.84398 0.91284 0.12280 0.14865 0.21629 1.17435 0.81400 0.75641 0.51796 0.88861 0.84451 0.89928 0.03090 0.12156 0.20023 1.17435 0.81400 0.75630 0.51578 0.90225 0.86574 0.86456 0.09496 0.19589 0.05791 1.17440 0.81399 0.76469 0.34854 0.87945 0.84470 0.86973 -0.04889 -0.03956 -0.09000 1.17435 0.81402 0.75247 0.53369 0.89397 0.86697 0.87557 0.14349 0.22033 0.11335 1.17435 0.81402 0.75245 0.53356 0.88848 0.85726 0.89079 0.09265 0.15798 0.22636 1.17415 0.81430 0.72563 0.71721 0.89816 0.93324 0.92641 0.16392 0.23277 0.22093 0.50194 0.17311 0.51251 0.22441 0.50140 0.18016 0.50316 0.15164 0.50751 0.17463 0.51152 0.21943 0.52020 0.19238 0.51251 0.21060 0.51364 0.20718 0.51406 0.21021 0.51934 0.23391 0.51943 0.23390 0.51344 0.25917 0.51340 0.25919 0.51083 0.24554</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0899 3.0853 -2.4042</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0604</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1233 -148.9430 -144.2732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1996 -11.7686 7.4103</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.9899 -14.8298 -10.1600 0.1996 -11.7686 7.4103</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">269.8423 -12.5932 -22.6375 115.6755 25.0481 21.5240 83.4728 3.2579 18.1557 14.6208</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7673.1020 -3006.4705 -1207.2747 -3.7088 -376.7744 83.8807 35.4900 -186.6480 13.0049 -1943.7560 -1508.3180 -644.9579 -15.7455 -112.3601 -20.5425</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="-3.792889"
                                 y3="4.34013"
                                 z3="-0.368923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.395986"
                                 y3="-3.174839"
                                 z3="-1.965667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.53629"
                                 y3="0.12953"
                                 z3="0.631198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.255831"
                                 y3="-0.415425"
                                 z3="1.398239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.264609"
                                 y3="-1.969841"
                                 z3="1.20334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.450748"
                                 y3="0.152695"
                                 z3="2.915263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.811385"
                                 y3="0.666832"
                                 z3="0.298018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.286355"
                                 y3="1.638421"
                                 z3="-0.272565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.824734"
                                 y3="-1.261833"
                                 z3="-0.720037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.882539"
                                 y3="-0.173621"
                                 z3="0.486363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.980104"
                                 y3="2.895694"
                                 z3="0.534278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.227073"
                                 y3="-1.835281"
                                 z3="-0.633693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.804211"
                                 y3="0.740372"
                                 z3="1.019683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.132835"
                                 y3="-0.938672"
                                 z3="-0.663637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.340113"
                                 y3="0.152957"
                                 z3="-0.819353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.03803"
                                 y3="0.898322"
                                 z3="0.350845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.374428"
                                 y3="-0.765103"
                                 z3="-1.312688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.683332"
                                 y3="0.305704"
                                 z3="-1.509614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.804037"
                                 y3="1.662846"
                                 z3="-1.262245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.367859"
                                 y3="1.44437"
                                 z3="-0.357641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.59717"
                                 y3="-0.781146"
                                 z3="-1.684519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.035919"
                                 y3="-1.980227"
                                 z3="-0.440369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.903382"
                                 y3="3.104703"
                                 z3="0.569644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.418994"
                                 y3="2.884602"
                                 z3="1.542448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.022769"
                                 y3="-1.110341"
                                 z3="-0.863015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.421785"
                                 y3="-2.345079"
                                 z3="0.320815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.564421"
                                 y3="1.290681"
                                 z3="1.935288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.390578"
                                 y3="-1.657207"
                                 z3="-1.025041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.77512"
                                 y3="1.607588"
                                 z3="0.744583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.596714"
                                 y3="-1.350529"
                                 z3="-2.212354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.607672"
                                 y3="0.110675"
                                 z3="-2.593478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.098859"
                                 y3="1.318745"
                                 z3="-1.370702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.419811"
                                 y3="-0.411119"
                                 z3="-1.097466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.1591999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.706366 0.000000 4.506488 4.595762 0.000000 6.490786 6.369429 2.946399 0.000000 7.398412 5.344427 3.145670 1.650773 0.000000 6.806537 7.641125 3.760305 1.631599 2.819145 0.000000 4.777792 5.721196 1.837118 1.876357 2.840884 2.950811 0.000000 2.750471 5.221624 1.912103 4.422324 4.932423 5.131819 2.719380 0.000000 5.695840 2.771285 1.960848 3.833194 3.279465 5.093631 2.968124 2.970657 0.000000 7.301777 7.378322 4.431583 1.880470 2.889759 2.838320 2.828261 5.529641 4.979761 0.000000 1.887534 6.716087 2.803218 4.709694 5.612040 4.996387 3.118812 1.524966 4.345398 5.750503 0.000000 6.196314 1.896603 2.884298 5.122613 4.369658 6.199125 4.335387 3.616901 1.517515 6.429852 5.030031 0.000000 7.642527 8.722616 5.389342 2.823723 4.098371 3.078534 3.687647 6.290579 6.222577 1.403314 6.191876 7.668546 0.000000 7.941462 7.022907 4.961692 2.836947 3.208840 4.102319 3.488676 6.013482 4.968410 1.403728 6.502270 6.422868 2.470527 0.000000 9.158659 9.418476 7.027772 4.682109 5.459032 5.392079 5.296274 7.789005 7.303871 2.802003 7.933505 8.796831 2.467004 2.467383 0.000000 8.584137 9.648290 6.625053 4.138599 5.240784 4.472224 4.855224 7.388031 7.273966 2.411134 7.299133 8.760926 1.412304 2.834341 1.419925 0.000000 8.850115 8.161651 6.286148 4.146933 4.585236 5.221669 4.708062 7.157151 6.247206 2.410845 7.562592 7.706435 2.834000 1.411718 1.420831 2.444318 0.000000 10.362265 10.673088 8.495664 6.199469 6.922155 6.854406 6.751244 9.152142 8.687220 4.319688 9.270419 10.176796 3.856892 3.856187 1.517902 2.553335 2.552733 0.000000 2.990602 5.141236 2.451096 4.556334 5.071905 5.506883 2.719766 1.101223 2.974587 5.328624 2.185957 3.828446 6.124590 5.612391 7.315381 7.071099 6.638593 8.598747 0.000000 2.952311 4.891179 2.461961 5.283981 5.561489 5.966515 3.699049 1.102064 3.136256 6.511352 2.197209 3.294258 7.336976 6.930479 8.815311 8.453348 8.107829 10.180866 1.819774 0.000000 5.421070 3.007416 2.489093 4.216250 3.897893 5.596415 3.035807 2.884943 1.101396 5.014939 4.311480 2.207265 6.229177 4.841484 7.053153 7.140672 5.983185 8.353356 2.488816 3.138290 0.000000 6.560409 3.053449 2.418616 3.328844 2.416490 4.689684 3.008592 3.832280 1.102966 4.413272 5.061229 2.204437 5.741103 4.302696 6.734084 6.767933 5.613317 8.121305 3.812803 4.143990 1.816786 0.000000 2.444877 7.216198 3.042370 4.211896 5.370116 4.445021 2.685042 2.184470 4.645299 5.008746 1.097390 5.590259 5.287157 5.844734 7.044385 6.341638 6.809835 8.349607 2.499189 3.112910 4.545593 5.185962 0.000000 2.431398 7.069527 3.033144 4.941185 5.799203 4.931819 3.642352 2.205636 4.760767 6.210820 1.099615 5.259836 6.602975 7.092745 8.558255 7.808484 8.223304 9.940731 3.120442 2.566116 4.952415 5.432405 1.814351 0.000000 5.609310 2.422984 3.154762 5.784444 5.258198 6.769788 4.716153 3.304461 2.207884 7.097996 4.708846 1.100571 8.260224 7.160439 9.447825 9.359821 8.416312 10.818681 3.573895 2.685304 2.582009 3.139523 5.435961 4.931320 0.000000 6.750057 2.432523 3.126518 5.173441 4.266352 6.059011 4.701821 4.184445 2.192571 6.669868 5.439643 1.099496 7.888183 6.775704 9.182103 9.060299 8.120689 10.606154 4.602896 3.850083 3.129932 2.530785 6.008693 5.463291 1.813067 0.000000 7.417811 9.143609 5.391306 2.920412 4.378375 2.592870 3.803407 6.263155 6.527562 2.169914 5.939752 7.905421 1.094839 3.451188 3.469229 2.199075 3.928321 4.750278 6.259638 7.303263 6.636075 6.124191 5.011679 6.204527 8.435689 8.039424 0.000000 7.954048 6.055766 4.621239 2.949908 2.793396 4.436780 3.464143 5.770709 4.244785 2.174258 6.501019 5.634081 3.453641 1.094464 3.466808 3.928459 2.194141 4.745057 5.354794 6.574557 4.135762 3.490997 6.005745 7.095915 6.438659 6.005668 4.339527 0.000000 9.061868 10.692345 7.460176 4.994379 6.197364 5.052598 5.682735 8.125448 8.254481 3.406817 7.864282 9.736142 2.170766 3.930419 2.179697 1.096079 3.438599 2.757020 7.840537 9.210624 8.121407 7.788888 6.846484 8.331317 10.294179 10.019292 2.530889 5.024498 0.000000 9.507264 8.201964 6.920267 5.007225 5.192334 6.200745 5.459217 7.750692 6.593168 3.406844 8.296320 7.996174 3.930139 2.170505 2.180266 3.438325 1.096144 2.755163 7.138119 8.642097 6.242356 5.938266 7.605239 9.014156 8.727765 8.467727 5.024396 2.524045 4.345408 0.000000 10.545496 10.548077 8.759168 6.697223 7.295757 7.545983 7.062178 9.317959 8.746373 4.841783 9.554533 10.215171 4.616367 4.110950 2.180828 3.428294 2.719336 1.103866 8.656690 10.309653 8.303071 8.211714 8.682482 10.309280 10.839357 10.729112 5.582429 4.834180 3.751872 2.514822 0.000000 10.391295 11.431888 8.943581 6.694428 7.611453 7.185424 7.138704 9.454646 9.311996 4.842851 9.409745 10.822012 4.111346 4.617924 2.180879 2.717995 3.430497 1.103726 8.910204 10.516381 8.951478 8.827420 8.425584 10.076104 11.395123 11.268043 4.839691 5.580653 2.512001 3.754215 1.787702 0.000000 11.287355 11.197025 9.137414 6.650054 7.239116 7.214540 7.443087 9.954432 9.291274 4.811627 10.097326 10.751719 4.345206 4.341046 2.172710 3.079792 3.073431 1.107295 9.455572 10.971053 9.043644 8.625152 9.187807 10.706680 11.466321 11.103689 5.192086 5.181811 3.189566 3.177317 1.780418 1.780476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2751105 0.1392648 0.1102300</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= 219 219 219 219 219 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 11935 NPrTT= 57035 LenC2= 9614 LenP2D= 28259.</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= 242 RedAO= T EigKep= 8.68D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 215 215 216 217 217 MxSgAt= 33 MxSgA2= 33.</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">-2347.42054709009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2347.49150176884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070954678749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2347.98258629114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.491084522298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2347.99583001967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013243728538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.08408678848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088256768807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09712668396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013039895482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09813922979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001012545828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09826339837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124168584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09827871600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015317627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849743180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218715800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849786864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849777345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849803467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849807389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849807481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849807503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849807497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.09849807503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-2348.09849808</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.343233660904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.338294567647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.753292640690e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654450.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197212 IEndB=      197212 NGot=   939524096 MDV=   507043979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043979 LenY=   506984974</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.28800584e-01 1.21384087e+00 -9.45878454e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 17 16 16 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015007505 0.025790318 -0.024282296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010152267 -0.036833231 -0.023373701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071572916 -0.006850218 0.038391345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033378756 0.104082962 -0.090202679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042208086 -0.182731873 -0.043491654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008661496 0.040755039 0.185721497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084805435 0.041732916 -0.040959277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019693982 0.034378158 -0.009488245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039076169 -0.035793525 -0.019479900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015258042 0.008112890 -0.012049426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022408417 -0.014023558 0.024251503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001698560 0.015616595 0.014144580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003635983 0.013725260 0.011080199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452312 -0.010684241 -0.014120060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011755944 0.004851969 -0.007734584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561933 0.003500914 0.007780234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878069 -0.007091776 -0.003002136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004451024 0.004883592 -0.005637004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007453810 -0.005354318 -0.000408405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006845483 -0.005074574 -0.000262733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007720441 0.007201825 0.001506117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005283739 -0.002463772 0.003612077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004691530 -0.001167225 -0.000309435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003033205 -0.000489249 0.003945847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348598 0.007827995 -0.001319706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002937826 -0.000828048 0.005037438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005334981 -0.000158350 0.005917452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006092979 -0.004766853 0.001276556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004093198 0.004259191 0.001032946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002841781 -0.001739841 -0.005144122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002092594 -0.002704349 -0.005447227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003705510 0.004709369 0.002148483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007959978 -0.002673993 0.000866319</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.185721497</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035254421</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">-2348.22278080473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281326997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032465243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22280259435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010675620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281347802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010883663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281397673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000498710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281399825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281400362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281400389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281400390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22281400387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-2348.22281400</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.340398194545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.142718302263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.657830621093e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=439654450.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197212 IEndB=      197212 NGot=   939524096 MDV=   507043979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043979 LenY=   506984974</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=  29403 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"/>
                  </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="242">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-100.712549 -100.709634 -88.281657 -88.208720 -18.748694 -18.748162 -14.027677 -9.989749 -9.986812 -9.986550 -9.966166 -9.951516 -9.936443 -9.930473 -9.928605 -9.922922 -9.922319 -9.905002 -9.191047 -9.188036 -7.872826 -7.806463 -7.017086 -7.014195 -7.003216 -7.002714 -7.000152 -6.999717 -5.892355 -5.891221 -5.890086 -5.826026 -5.825935 -5.819171 -0.954110 -0.858704 -0.842288 -0.802576 -0.801169 -0.792781 -0.737960 -0.720099 -0.711487 -0.696061 -0.664785 -0.637540 -0.598333 -0.591712 -0.569794 -0.567011 -0.530685 -0.484071 -0.471194 -0.468534 -0.449767 -0.436510 -0.428672 -0.424600 -0.418282 -0.408079 -0.400887 -0.394833 -0.394544 -0.386727 -0.383112 -0.381299 -0.377993 -0.354341 -0.352262 -0.349523 -0.334572 -0.329785 -0.317894 -0.300089 -0.279133 -0.276959 -0.274913 -0.272504 -0.246092 -0.241810 -0.236342 -0.233527 -0.224922 -0.220519 -0.196269 -0.094120 -0.084679 -0.076658 -0.068742 -0.055817 -0.047146 -0.031647 -0.009242 -0.005437 0.026655 0.031537 0.046444 0.066361 0.079361 0.084459 0.086809 0.103233 0.107807 0.117774 0.124976 0.127608 0.141499 0.145878 0.150494 0.153208 0.164281 0.170231 0.171244 0.182142 0.188576 0.192876 0.207515 0.213105 0.225556 0.236702 0.248878 0.253541 0.256772 0.259435 0.265508 0.274592 0.279471 0.289347 0.297188 0.305644 0.322331 0.323622 0.329183 0.338002 0.351842 0.357008 0.363332 0.365036 0.379964 0.384518 0.392325 0.396249 0.405636 0.416891 0.420271 0.422785 0.429550 0.476066 0.483931 0.492871 0.521537 0.529905 0.547148 0.567675 0.581895 0.596624 0.607519 0.613546 0.615159 0.622535 0.646822 0.653108 0.663408 0.680275 0.689355 0.697283 0.705203 0.721096 0.721880 0.727232 0.733950 0.758798 0.787908 0.807820 0.820409 0.840813 0.841714 0.856036 0.859074 0.882043 0.892731 0.905741 0.936978 0.953129 0.968047 0.984719 0.992778 0.999350 1.010699 1.023056 1.028204 1.030237 1.042037 1.071793 1.076948 1.092397 1.099842 1.146908 1.160755 1.174383 1.209137 1.246305 1.258336 1.286200 1.338217 1.400736 1.439653 1.541532 5.047095 5.068525 5.107864 5.126752 5.181282 5.214866 5.878341 5.880969 5.883061 5.885015 5.898889 5.901661 7.358143 7.457840 8.626009 8.644714 22.280352 22.429878 22.450027 22.513768 22.557056 22.562994 22.586056 22.599244 22.640766 22.683139 22.765298 31.372908 41.430489 41.460356 191.595956 191.718414 217.492040 217.517407</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">137.017141 137.017154 121.098191 121.096359 29.119081 29.119761 22.049337 15.958275 15.956540 15.957370 15.955643 15.953334 15.956814 15.954690 15.954636 15.955029 15.955063 15.956003 21.398532 21.398644 18.407101 18.397520 20.479640 20.479634 20.497608 20.498316 20.497798 20.498397 17.470511 17.474779 17.476247 17.462714 17.462884 17.472992 2.554226 2.795671 2.015580 1.547308 2.207295 2.403975 2.117850 1.791003 2.216267 1.622882 2.212054 1.881063 1.775720 1.834174 1.481616 1.890179 1.661626 1.158918 1.012774 1.536566 1.532359 1.352560 1.717019 1.465168 1.404267 1.476667 1.534653 1.441932 1.612012 0.950797 2.346955 1.393528 1.417583 1.537767 1.502427 1.832378 1.089928 1.592786 1.355994 2.091892 2.362653 2.342047 2.310279 2.322622 1.217279 1.360669 2.058032 2.041572 2.271964 2.133485 2.009342 2.426328 2.434571 2.785034 2.395322 1.404209 2.034217 2.378132 2.451138 2.679260 2.727687 2.926069 1.132305 1.213614 1.347908 1.541354 1.135556 1.250709 1.157251 1.269222 1.205261 1.139913 1.319525 1.245314 1.230945 1.344585 1.157430 1.363199 1.219336 1.503115 1.004105 1.215651 1.238808 1.282907 1.401604 1.415669 1.161361 1.244059 1.294737 1.321464 1.467768 1.274252 1.406163 1.443030 1.661619 1.590549 1.406535 1.617454 2.244836 1.377600 1.771796 2.198555 1.735979 2.449184 1.947027 1.708492 2.192385 2.439347 2.299415 2.164836 1.676798 1.854975 2.169272 2.037903 1.866689 2.440935 2.238533 2.585691 2.612937 2.912862 2.922587 2.428257 3.229597 2.635004 2.830480 2.462514 2.150379 2.719619 2.820482 3.072979 3.109724 2.897623 3.045782 2.563943 2.725779 2.546521 2.677758 2.482422 2.743455 2.818592 2.856284 2.832243 2.854646 2.881533 2.617654 3.108863 2.850255 3.045967 2.985587 3.326393 3.164075 3.121513 3.317282 2.991373 3.123158 2.918114 2.973782 2.970263 2.875569 2.669057 2.696423 2.715427 3.264247 2.807328 2.866189 2.707179 2.887233 2.850501 2.549255 2.805113 2.875076 4.565720 3.169232 4.775826 13.864263 13.845144 13.877671 13.857743 13.848702 13.835230 16.518682 16.521657 16.523486 16.526948 16.563750 16.562459 29.727071 29.800806 34.736663 34.757085 57.407900 57.409294 57.405888 57.411223 57.407871 57.381554 57.381324 57.402192 57.383886 57.395764 57.383439 80.077758 105.856842 105.853928 495.327473 495.415531 561.689329 561.718708</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.340398194545D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3507.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T23:11:09.000+02:00</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S S O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.020201 0.019435 0.734636 1.021648 -0.568501 -0.558484 -0.790267 -0.517320 -0.580996 -0.047860 -0.637714 -0.655006 -0.247822 -0.241728 0.482946 -0.388221 -0.387912 -0.806709 0.324950 0.263077 0.318450 0.345203 0.317863 0.269053 0.287421 0.276884 0.279181 0.275737 0.246754 0.246671 0.227391 0.227408 0.243634</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.74816 -14.02768 -9.98975 -9.98681 -9.98655 -9.96617 -9.95152 -9.93644 -9.93047 -9.92861 -9.92292 -9.92232 -9.90500 -9.19105 -9.18804 -7.87283 -7.80646 -7.01709 -7.01420 -7.00322 -7.00271 -7.00015 -6.99972 -5.89235 -5.89122 -5.89009 -5.82603 -5.82593 -5.81917 -0.95411 -0.85870 -0.84229 -0.80258 -0.80117 -0.79278 -0.73796 -0.72010 -0.71149 -0.69606 -0.66479 -0.63754 -0.59833 -0.59171 -0.56979 -0.56701 -0.53068 -0.48407 -0.47119 -0.46853 -0.44977 -0.43651 -0.42867 -0.42460 -0.41828 -0.40808 -0.40089 -0.39483 -0.39454 -0.38673 -0.38311 -0.38130 -0.37799 -0.35434 -0.35226 -0.34952 -0.33457 -0.32979 -0.31789 -0.30009 -0.27913 -0.27696 -0.27491 -0.27250 -0.24609 -0.24181 -0.23634 -0.23353 -0.22492 -0.22052 -0.19627</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09412 -0.08468 -0.07666 -0.06874 -0.05582 -0.04715 -0.03165 -0.00924 -0.00544 0.02665 0.03154 0.04644 0.06636 0.07936 0.08446 0.08681 0.10323 0.10781 0.11777 0.12498 0.12761 0.14150 0.14588 0.15049 0.15321 0.16428 0.17023 0.17124 0.18214 0.18858 0.19288 0.20752 0.21310 0.22556 0.23670 0.24888 0.25354 0.25677 0.25944 0.26551 0.27459 0.27947 0.28935 0.29719 0.30564 0.32233 0.32362 0.32918 0.33800 0.35184 0.35701 0.36333 0.36504 0.37996 0.38452 0.39233 0.39625 0.40564 0.41689 0.42027 0.42279 0.42955 0.47607 0.48393 0.49287 0.52154 0.52990 0.54715 0.56767 0.58189 0.59662 0.60752 0.61355 0.61516 0.62254 0.64682 0.65311 0.66341 0.68028 0.68936 0.69728 0.70520 0.72110 0.72188 0.72723 0.73395 0.75880 0.78791 0.80782 0.82041 0.84081 0.84171 0.85604 0.85907 0.88204 0.89273 0.90574 0.93698 0.95313 0.96805 0.98472 0.99278 0.99935 1.01070 1.02306 1.02820 1.03024 1.04204 1.07179 1.07695 1.09240 1.09984 1.14691 1.16076 1.17438 1.20914 1.24630 1.25834 1.28620 1.33822 1.40074 1.43965 1.54153 5.04709 5.06853 5.10786 5.12675 5.18128 5.21487 5.87834 5.88097 5.88306 5.88501 5.89889 5.90166 7.35814 7.45784 8.62601 8.64471 22.28035 22.42988 22.45003 22.51377 22.55706 22.56299 22.58606 22.59924 22.64077 22.68314 22.76530 31.37291 41.43049 41.46036 191.59596 191.71841 217.49204 217.51741</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-100.71255 -100.70963 -88.28166 -88.20872 -18.74869 -18.74816 -14.02768 -9.98975 -9.98681 -9.98655 -9.96617 -9.95152 -9.93644 -9.93047 -9.92861 -9.92292 -9.92232 -9.90500 -9.19105 -9.18804 -7.87283 -7.80646 -7.01709 -7.01420 -7.00322 -7.00271 -7.00015 -6.99972 -5.89235 -5.89122 -5.89009 -5.82603 -5.82593 -5.81917 -0.95411 -0.85870 -0.84229 -0.80258 -0.80117 -0.79278 -0.73796 -0.72010 -0.71149 -0.69606 -0.66479 -0.63754 -0.59833 -0.59171 -0.56979 -0.56701 -0.53068 -0.48407 -0.47119 -0.46853 -0.44977 -0.43651 -0.42867 -0.42460 -0.41828 -0.40808 -0.40089 -0.39483 -0.39454 -0.38673 -0.38311 -0.38130 -0.37799 -0.35434 -0.35226 -0.34952 -0.33457 -0.32979 -0.31789 -0.30009 -0.27913 -0.27696 -0.27491 -0.27250 -0.24609 -0.24181 -0.23634 -0.23353 -0.22492 -0.22052 -0.19627 -0.09412 -0.08468 -0.07666 -0.06874 -0.05582 -0.04715 -0.03165 -0.00924 -0.00544 0.02665 0.03154 0.04644 0.06636 0.07936 0.08446 0.08681 0.10323 0.10781 0.11777 0.12498 0.12761 0.14150 0.14588 0.15049 0.15321 0.16428 0.17023 0.17124 0.18214 0.18858 0.19288 0.20752 0.21310 0.22556 0.23670 0.24888 0.25354 0.25677 0.25944 0.26551 0.27459 0.27947 0.28935 0.29719 0.30564 0.32233 0.32362 0.32918 0.33800 0.35184 0.35701 0.36333 0.36504 0.37996 0.38452 0.39233 0.39625 0.40564 0.41689 0.42027 0.42279 0.42955 0.47607 0.48393 0.49287 0.52154 0.52990 0.54715 0.56767 0.58189 0.59662 0.60752 0.61355 0.61516 0.62254 0.64682 0.65311 0.66341 0.68028 0.68936 0.69728 0.70520 0.72110 0.72188 0.72723 0.73395 0.75880 0.78791 0.80782 0.82041 0.84081 0.84171 0.85604 0.85907 0.88204 0.89273 0.90574 0.93698 0.95313 0.96805 0.98472 0.99278 0.99935 1.01070 1.02306 1.02820 1.03024 1.04204 1.07179 1.07695 1.09240 1.09984 1.14691 1.16076 1.17438 1.20914 1.24630 1.25834 1.28620 1.33822 1.40074 1.43965 1.54153 5.04709 5.06853 5.10786 5.12675 5.18128 5.21487 5.87834 5.88097 5.88306 5.88501 5.89889 5.90166 7.35814 7.45784 8.62601 8.64471 22.28035 22.42988 22.45003 22.51377 22.55706 22.56299 22.58606 22.59924 22.64077 22.68314 22.76530 31.37291 41.43049 41.46036 191.59596 191.71841 217.49204 217.51741</array>
                        <matrix cols="242"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74384 1.22402 0.97415 1.01217 1.08575 0.92705 1.79918 1.78998 1.79795 0.22797 0.22877 0.22800 0.87397 0.75551 0.85882 0.89777 0.73677 0.87383 0.74385 1.22401 0.97421 1.01221 1.08650 0.92624 1.80258 1.79213 1.79224 0.22773 0.22861 0.22853 0.91658 0.78326 0.78552 0.98051 0.76324 0.76094 0.74117 1.22714 0.98055 1.00431 1.11281 0.84903 1.79508 1.79340 1.80238 0.21080 0.21105 0.21000 0.66078 0.64051 0.75167 0.41761 0.42824 0.67213 0.74107 1.22733 0.97827 1.00479 1.14448 0.59275 1.79775 1.79622 1.79623 0.20990 0.20872 0.20887 0.69906 0.69421 0.69226 0.54372 0.37289 0.39978 1.13284 0.85898 0.97315 1.01587 1.18043 0.85533 1.22771 0.50146 0.31168 0.51568 1.13286 0.85892 0.97899 1.01311 1.22121 1.16389 0.87500 0.50024 0.47336 0.31440 1.16074 0.82953 0.92852 1.05656 0.65167 0.97494 0.97893 0.14586 0.41107 0.43108 1.17441 0.81410 0.73160 0.72862 0.93540 0.78361 0.90661 0.22707 0.04714 0.17491 1.17443 0.81408 0.73102 0.73917 0.91198 0.84791 0.85678 0.10753 0.18042 0.17575 1.17445 0.81391 0.75043 0.57375 0.80243 0.89130 0.87913 -0.01069 0.11577 0.04214 1.17443 0.81414 0.73130 0.78456 0.95337 0.74808 0.89342 0.23452 0.06104 0.15816 1.17443 0.81418 0.73143 0.76566 0.91419 0.82889 0.85006 0.12512 0.15588 0.18808 1.17440 0.81405 0.75666 0.53981 0.88074 0.83055 0.89975 -0.00297 0.15734 0.20131 1.17440 0.81405 0.75695 0.52980 0.91094 0.84630 0.85343 0.11464 0.18179 0.04857 1.17446 0.81405 0.76276 0.38629 0.88130 0.82162 0.85658 -0.07651 -0.00185 -0.07053 1.17440 0.81406 0.75321 0.54915 0.89649 0.84790 0.86505 0.15418 0.20999 0.09985 1.17440 0.81407 0.75332 0.54762 0.88438 0.84155 0.88371 0.06085 0.18047 0.22423 1.17419 0.81433 0.72357 0.73250 0.88316 0.93198 0.91891 0.16155 0.23989 0.22011 0.50260 0.18733 0.50624 0.21529 0.50474 0.21498 0.49528 0.15764 0.50294 0.17199 0.50772 0.21607 0.51043 0.22483 0.50723 0.20413 0.50659 0.20660 0.50889 0.22116 0.51459 0.24330 0.51470 0.24450 0.50948 0.26203 0.50949 0.26126 0.50561 0.25118</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S S O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.035501 -0.028880 0.491339 0.891709 -0.573125 -0.531977 -0.568902 -0.523466 -0.539068 -0.032607 -0.553018 -0.547930 -0.251632 -0.230870 0.451817 -0.364292 -0.364583 -0.800196 0.310065 0.278470 0.280285 0.347078 0.325068 0.276211 0.264744 0.288633 0.286816 0.269946 0.242109 0.240802 0.228496 0.229251 0.243208</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">-1.78573202e-01 7.77141989e-01 -1.48034051e+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">-0.4539 1.9753 -3.7626</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2738</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.2017 -152.6512 -148.3921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1729 -10.7701 5.4127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">31.5466 -17.9029 -13.6438 1.1729 -10.7701 5.4127</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">288.6204 -55.2794 -41.9755 135.1492 2.9954 12.3005 89.9272 -4.3306 14.4330 21.2801</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7911.1263 -3556.0249 -1458.6672 155.5535 -402.9476 189.7818 -213.0474 -221.2360 -222.8029 -2178.2172 -1639.2424 -771.9456 -104.3973 -130.7528 -21.1939</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">-2348.222814</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.801E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.603E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">23.4541477,-13.3103345,-10.1438132,0.8720379,-8.0072997,4.024207</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15Cl2N1O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1785732 0.777142 -1.4803405</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="-3.79288942"
                        y3="4.34012961"
                        z3="-0.36892272">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020582 0.000024478 -0.000020574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012077 -0.000026848 -0.000020767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021782 -0.000048128 0.000041273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000125473 0.000079337 -0.000254311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000039352 -0.000026495 0.000008769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041389 0.000048759 0.000195276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000120555 -0.000158229 0.000059696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000049130 0.000092878 -0.000049505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015715 0.000006741 -0.000005410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055541 0.000039675 -0.000001508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008359 -0.000039297 0.000004147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000040534 -0.000001473 -0.000010645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000037107 0.000003842 0.000021040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031856 -0.000007513 -0.000009326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005685 0.000009403 0.000011136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025032 0.000014650 -0.000003393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013946 -0.000011217 -0.000015125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008917 0.000008158 -0.000001550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005885 -0.000011933 0.000003994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003469 -0.000016119 0.000015634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001240 0.000005960 0.000010133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007970 -0.000002702 0.000008561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001135 0.000002976 0.000003578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000182 -0.000003393 -0.000001123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005491 -0.000005076 -0.000001570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005238 -0.000004707 0.000006161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003684 0.000001144 0.000004135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003695 -0.000001633 -0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000176 0.000005262 0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005060 0.000002673 0.000000893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005174 0.000009922 -0.000002853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004454 0.000007199 0.000001305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001634 0.000001707 0.000001475</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.39598601"
                        y3="-3.17483921"
                        z3="-1.96566711"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.53629042"
                        y3="0.1295297"
                        z3="0.63119786"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.25583057"
                        y3="-0.41542538"
                        z3="1.39823941"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.26460946"
                        y3="-1.96984135"
                        z3="1.20333991"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.45074835"
                        y3="0.15269465"
                        z3="2.915263"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.81138486"
                        y3="0.66683245"
                        z3="0.2980183"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.28635459"
                        y3="1.63842131"
                        z3="-0.27256504"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82473393"
                        y3="-1.26183322"
                        z3="-0.72003651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.88253881"
                        y3="-0.17362071"
                        z3="0.48636334"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.98010394"
                        y3="2.89569448"
                        z3="0.53427841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.22707311"
                        y3="-1.83528077"
                        z3="-0.63369272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8042109"
                        y3="0.74037174"
                        z3="1.01968308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.13283492"
                        y3="-0.93867229"
                        z3="-0.66363729"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.34011324"
                        y3="0.15295668"
                        z3="-0.81935342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.03802994"
                        y3="0.89832178"
                        z3="0.35084468"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.37442805"
                        y3="-0.76510298"
                        z3="-1.31268828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.68333177"
                        y3="0.30570388"
                        z3="-1.50961438"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.80403713"
                        y3="1.66284609"
                        z3="-1.26224454"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.367859"
                        y3="1.44436996"
                        z3="-0.35764092"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59717034"
                        y3="-0.78114582"
                        z3="-1.68451941"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03591888"
                        y3="-1.98022744"
                        z3="-0.44036865"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90338246"
                        y3="3.10470251"
                        z3="0.56964397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41899357"
                        y3="2.88460194"
                        z3="1.54244772"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.02276891"
                        y3="-1.11034136"
                        z3="-0.86301456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.42178467"
                        y3="-2.34507942"
                        z3="0.32081509"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56442084"
                        y3="1.29068086"
                        z3="1.93528813"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.39057776"
                        y3="-1.65720741"
                        z3="-1.02504051"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.77511953"
                        y3="1.6075876"
                        z3="0.74458317"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.59671377"
                        y3="-1.35052889"
                        z3="-2.21235383"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.60767242"
                        y3="0.11067507"
                        z3="-2.59347794"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.09885922"
                        y3="1.31874467"
                        z3="-1.37070178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.4198106"
                        y3="-0.41111871"
                        z3="-1.09746647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1591999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000095179</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-Jun-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15Cl2NO2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.79289"
                        y3="4.34013"
                        z3="-0.36892"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.39599"
                        y3="-3.17484"
                        z3="-1.96567"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.53629"
                        y3="0.12953"
                        z3="0.6312"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.25583"
                        y3="-0.41543"
                        z3="1.39824"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.26461"
                        y3="-1.96984"
                        z3="1.20334"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.45075"
                        y3="0.1527"
                        z3="2.91526"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.81139"
                        y3="0.66683"
                        z3="0.29802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.28635"
                        y3="1.63842"
                        z3="-0.27257"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.82473"
                        y3="-1.26183"
                        z3="-0.72004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.88254"
                        y3="-0.17362"
                        z3="0.48636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9801"
                        y3="2.89569"
                        z3="0.53428"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.22707"
                        y3="-1.83528"
                        z3="-0.63369"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80421"
                        y3="0.74037"
                        z3="1.01968"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.13284"
                        y3="-0.93867"
                        z3="-0.66364"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.34011"
                        y3="0.15296"
                        z3="-0.81935"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.03803"
                        y3="0.89832"
                        z3="0.35085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.37443"
                        y3="-0.7651"
                        z3="-1.31269"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.68333"
                        y3="0.3057"
                        z3="-1.50961"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.80404"
                        y3="1.66285"
                        z3="-1.26225"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.36786"
                        y3="1.44437"
                        z3="-0.35764"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59717"
                        y3="-0.78115"
                        z3="-1.68452"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.03592"
                        y3="-1.98023"
                        z3="-0.44037"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.90338"
                        y3="3.1047"
                        z3="0.56964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.41899"
                        y3="2.8846"
                        z3="1.54245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.02277"
                        y3="-1.11034"
                        z3="-0.86302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.42178"
                        y3="-2.34508"
                        z3="0.32082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56442"
                        y3="1.29068"
                        z3="1.93529"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.39058"
                        y3="-1.65721"
                        z3="-1.02504"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.77512"
                        y3="1.60759"
                        z3="0.74458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.59671"
                        y3="-1.35053"
                        z3="-2.21235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.60767"
                        y3="0.11068"
                        z3="-2.59348"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.09886"
                        y3="1.31875"
                        z3="-1.3707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.41981"
                        y3="-0.41112"
                        z3="-1.09747"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1591999999999</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/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/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-31152.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=000095179-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">000095179</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 35 32 32 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 34.9688527 31.9720718 31.9720718 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 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="33">3 3 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000204 0.000066 0.125437 0.030110</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.123140e-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">1796.2667077303</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-3.792889"
                                 y3="4.34013"
                                 z3="-0.368923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.395986"
                                 y3="-3.174839"
                                 z3="-1.965667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.53629"
                                 y3="0.12953"
                                 z3="0.631198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.255831"
                                 y3="-0.415425"
                                 z3="1.398239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.264609"
                                 y3="-1.969841"
                                 z3="1.20334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.450748"
                                 y3="0.152695"
                                 z3="2.915263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.811385"
                                 y3="0.666832"
                                 z3="0.298018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.286355"
                                 y3="1.638421"
                                 z3="-0.272565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.824734"
                                 y3="-1.261833"
                                 z3="-0.720037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.882539"
                                 y3="-0.173621"
                                 z3="0.486363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.980104"
                                 y3="2.895694"
                                 z3="0.534278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.227073"
                                 y3="-1.835281"
                                 z3="-0.633693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.804211"
                                 y3="0.740372"
                                 z3="1.019683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.132835"
                                 y3="-0.938672"
                                 z3="-0.663637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.340113"
                                 y3="0.152957"
                                 z3="-0.819353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.03803"
                                 y3="0.898322"
                                 z3="0.350845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.374428"
                                 y3="-0.765103"
                                 z3="-1.312688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.683332"
                                 y3="0.305704"
                                 z3="-1.509614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.804037"
                                 y3="1.662846"
                                 z3="-1.262245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.367859"
                                 y3="1.44437"
                                 z3="-0.357641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.59717"
                                 y3="-0.781146"
                                 z3="-1.684519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.035919"
                                 y3="-1.980227"
                                 z3="-0.440369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.903382"
                                 y3="3.104703"
                                 z3="0.569644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.418994"
                                 y3="2.884602"
                                 z3="1.542448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.022769"
                                 y3="-1.110341"
                                 z3="-0.863015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.421785"
                                 y3="-2.345079"
                                 z3="0.320815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.564421"
                                 y3="1.290681"
                                 z3="1.935288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.390578"
                                 y3="-1.657207"
                                 z3="-1.025041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.77512"
                                 y3="1.607588"
                                 z3="0.744583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.596714"
                                 y3="-1.350529"
                                 z3="-2.212354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.607672"
                                 y3="0.110675"
                                 z3="-2.593478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.098859"
                                 y3="1.318745"
                                 z3="-1.370702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.419811"
                                 y3="-0.411119"
                                 z3="-1.097466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.1591999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.706366 0.000000 4.506488 4.595762 0.000000 6.490786 6.369429 2.946399 0.000000 7.398412 5.344427 3.145670 1.650773 0.000000 6.806537 7.641125 3.760304 1.631599 2.819144 0.000000 4.777792 5.721195 1.837117 1.876357 2.840883 2.950811 0.000000 2.750471 5.221623 1.912103 4.422324 4.932423 5.131819 2.719380 0.000000 5.695840 2.771285 1.960849 3.833195 3.279466 5.093631 2.968124 2.970656 0.000000 7.301777 7.378322 4.431583 1.880470 2.889759 2.838320 2.828261 5.529641 4.979762 0.000000 1.887535 6.716086 2.803217 4.709694 5.612040 4.996387 3.118812 1.524966 4.345397 5.750503 0.000000 6.196315 1.896603 2.884299 5.122613 4.369659 6.199125 4.335387 3.616901 1.517515 6.429852 5.030031 0.000000 7.642527 8.722616 5.389341 2.823723 4.098370 3.078535 3.687647 6.290580 6.222578 1.403315 6.191876 7.668546 0.000000 7.941462 7.022907 4.961691 2.836946 3.208839 4.102319 3.488675 6.013482 4.968411 1.403728 6.502269 6.422868 2.470526 0.000000 9.158659 9.418476 7.027771 4.682108 5.459031 5.392079 5.296274 7.789005 7.303871 2.802002 7.933505 8.796831 2.467003 2.467383 0.000000 8.584137 9.648290 6.625053 4.138598 5.240783 4.472224 4.855224 7.388031 7.273966 2.411134 7.299133 8.760926 1.412304 2.834341 1.419925 0.000000 8.850115 8.161651 6.286147 4.146932 4.585235 5.221669 4.708061 7.157151 6.247206 2.410844 7.562592 7.706434 2.834000 1.411718 1.420831 2.444318 0.000000 10.362265 10.673088 8.495664 6.199468 6.922155 6.854406 6.751244 9.152142 8.687220 4.319688 9.270419 10.176796 3.856892 3.856187 1.517903 2.553336 2.552733 0.000000 2.990602 5.141235 2.451096 4.556334 5.071905 5.506882 2.719766 1.101224 2.974587 5.328624 2.185957 3.828446 6.124590 5.612391 7.315381 7.071099 6.638593 8.598747 0.000000 2.952312 4.891179 2.461961 5.283982 5.561489 5.966515 3.699049 1.102064 3.136256 6.511353 2.197208 3.294258 7.336976 6.930479 8.815311 8.453348 8.107829 10.180866 1.819775 0.000000 5.421070 3.007416 2.489093 4.216250 3.897893 5.596415 3.035807 2.884943 1.101395 5.014938 4.311479 2.207265 6.229177 4.841483 7.053152 7.140672 5.983185 8.353355 2.488816 3.138290 0.000000 6.560409 3.053449 2.418616 3.328844 2.416490 4.689684 3.008591 3.832279 1.102966 4.413272 5.061228 2.204436 5.741103 4.302696 6.734084 6.767933 5.613316 8.121305 3.812803 4.143990 1.816785 0.000000 2.444877 7.216199 3.042370 4.211896 5.370116 4.445021 2.685042 2.184471 4.645299 5.008747 1.097390 5.590260 5.287157 5.844734 7.044384 6.341638 6.809835 8.349607 2.499190 3.112910 4.545593 5.185962 0.000000 2.431398 7.069527 3.033144 4.941185 5.799203 4.931819 3.642353 2.205637 4.760767 6.210821 1.099615 5.259836 6.602976 7.092746 8.558255 7.808485 8.223304 9.940731 3.120443 2.566116 4.952415 5.432405 1.814352 0.000000 5.609311 2.422984 3.154763 5.784444 5.258198 6.769788 4.716153 3.304460 2.207884 7.097996 4.708845 1.100572 8.260224 7.160439 9.447824 9.359822 8.416312 10.818682 3.573895 2.685304 2.582009 3.139523 5.435962 4.931320 0.000000 6.750057 2.432523 3.126519 5.173442 4.266353 6.059011 4.701820 4.184444 2.192571 6.669868 5.439643 1.099496 7.888184 6.775704 9.182103 9.060299 8.120689 10.606154 4.602896 3.850082 3.129931 2.530785 6.008693 5.463290 1.813067 0.000000 7.417811 9.143609 5.391306 2.920412 4.378374 2.592870 3.803407 6.263156 6.527562 2.169914 5.939752 7.905422 1.094839 3.451187 3.469228 2.199075 3.928321 4.750277 6.259638 7.303263 6.636075 6.124191 5.011679 6.204528 8.435690 8.039425 0.000000 7.954048 6.055766 4.621239 2.949908 2.793397 4.436781 3.464143 5.770709 4.244785 2.174257 6.501019 5.634081 3.453641 1.094464 3.466808 3.928459 2.194140 4.745057 5.354793 6.574557 4.135762 3.490998 6.005746 7.095915 6.438659 6.005669 4.339527 0.000000 9.061868 10.692345 7.460176 4.994379 6.197364 5.052599 5.682735 8.125449 8.254482 3.406818 7.864283 9.736142 2.170766 3.930419 2.179697 1.096079 3.438599 2.757019 7.840538 9.210624 8.121407 7.788888 6.846484 8.331318 10.294180 10.019292 2.530889 5.024498 0.000000 9.507264 8.201964 6.920267 5.007225 5.192334 6.200745 5.459217 7.750693 6.593169 3.406843 8.296320 7.996174 3.930139 2.170505 2.180267 3.438325 1.096145 2.755164 7.138119 8.642097 6.242356 5.938266 7.605239 9.014157 8.727766 8.467727 5.024396 2.524044 4.345408 0.000000 10.545496 10.548077 8.759167 6.697222 7.295756 7.545983 7.062178 9.317959 8.746372 4.841783 9.554532 10.215171 4.616367 4.110950 2.180829 3.428294 2.719336 1.103867 8.656689 10.309652 8.303071 8.211713 8.682481 10.309280 10.839357 10.729112 5.582429 4.834179 3.751872 2.514821 0.000000 10.391295 11.431888 8.943581 6.694427 7.611453 7.185425 7.138704 9.454646 9.311995 4.842851 9.409744 10.822012 4.111345 4.617924 2.180879 2.717995 3.430497 1.103726 8.910203 10.516381 8.951477 8.827420 8.425583 10.076104 11.395122 11.268043 4.839691 5.580652 2.512000 3.754215 1.787702 0.000000 11.287355 11.197026 9.137414 6.650053 7.239116 7.214540 7.443087 9.954433 9.291274 4.811627 10.097327 10.751719 4.345206 4.341046 2.172711 3.079792 3.073432 1.107295 9.455573 10.971053 9.043644 8.625152 9.187807 10.706680 11.466321 11.103690 5.192086 5.181811 3.189566 3.177317 1.780419 1.780477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15Cl2NO2S2</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="-3.251017"
                                 y3="4.011571"
                                 z3="-1.106957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.772336"
                                 y3="-3.675878"
                                 z3="-0.967542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-1.850127"
                                 y3="0.139985"
                                 z3="0.72519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="0.990309"
                                 y3="-0.194154"
                                 z3="1.433383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.494671"
                                 y3="-1.758072"
                                 z3="1.616559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.253323"
                                 y3="0.698083"
                                 z3="2.77385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.157754"
                                 y3="0.606766"
                                 z3="0.183906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.680508"
                                 y3="1.403543"
                                 z3="-0.445291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.179478"
                                 y3="-1.519106"
                                 z3="-0.266714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.560289"
                                 y3="-0.144777"
                                 z3="0.39951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.359475"
                                 y3="2.811345"
                                 z3="0.04517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5622"
                                 y3="-2.072732"
                                 z3="0.023856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.488699"
                                 y3="0.873636"
                                 z3="0.66443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.765685"
                                 y3="-1.14332"
                                 z3="-0.565464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.936853"
                                 y3="-0.091998"
                                 z3="-1.083856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.681269"
                                 y3="0.891325"
                                 z3="-0.091919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.966728"
                                 y3="-1.105938"
                                 z3="-1.30644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.237613"
                                 y3="-0.08307"
                                 z3="-1.866143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.252359"
                                 y3="1.212589"
                                 z3="-1.441744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.760461"
                                 y3="1.184957"
                                 z3="-0.423685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.014391"
                                 y3="-1.262068"
                                 z3="-1.324895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.361185"
                                 y3="-2.149899"
                                 z3="0.119329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.28728"
                                 y3="3.033447"
                                 z3="-0.027868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.743576"
                                 y3="3.019822"
                                 z3="1.054208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.384821"
                                 y3="-1.424459"
                                 z3="-0.314222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.694379"
                                 y3="-2.360048"
                                 z3="1.076885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.286024"
                                 y3="1.61092"
                                 z3="1.448017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.021249"
                                 y3="-1.931285"
                                 z3="-0.716384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.422477"
                                 y3="1.677372"
                                 z3="0.092824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.153554"
                                 y3="-1.874098"
                                 z3="-2.065755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.108536"
                                 y3="-0.514311"
                                 z3="-2.874058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.637483"
                                 y3="0.939544"
                                 z3="-1.97829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.010694"
                                 y3="-0.683463"
                                 z3="-1.348479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 15 Cl 2 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.1591999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2751105 0.1392648 0.1102300</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= 11935 NPrTT= 57035 LenC2= 9614 LenP2D= 28259.</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= 242 RedAO= T EigKep= 8.68D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 215 216 217 217 217 MxSgAt= 33 MxSgA2= 33.</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">-2347.51808594312</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2345.96883554122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.549250401895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2346.70461513635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.735779595133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2345.27471660135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.429898535005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.16371194500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.888995343647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2347.98938974102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174322203973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.06911247838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079722737355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.21052658523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141414106850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22108813747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010561552245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22255658596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001468448485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22276740601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210820056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22278936588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021959862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22279203496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002669085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282234841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030313453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282247996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282189032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000589639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282289962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001009301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2348.22282316476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2348.22282316</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.340398047542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.142718076735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.657830498298e+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=439654846.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197608 IEndB=      197608 NGot=   939524096 MDV=   507043583</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043583 LenY=   506984578</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=  29403 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523520 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=439467229.</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= 29403 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.80D+02 6.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.52D+02 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 9.66D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D-03 3.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.89D-07 4.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.49D-11 3.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.10D-15 4.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 102 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 217.19 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">280.065 16.559 211.333 -2.022 16.818 160.164</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">434.851 61.994 448.127 9.885 50.001 352.906</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">PT2260.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T23:20:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-100.71257 -100.70963 -88.28167 -88.20872 -18.74870 -18.74818 -14.02768 -9.98974 -9.98681 -9.98655 -9.96616 -9.95152 -9.93644 -9.93047 -9.92860 -9.92292 -9.92231 -9.90500 -9.19106 -9.18803 -7.87284 -7.80646 -7.01710 -7.01419 -7.00323 -7.00273 -7.00015 -6.99971 -5.89236 -5.89123 -5.89010 -5.82603 -5.82593 -5.81917 -0.95411 -0.85871 -0.84229 -0.80257 -0.80117 -0.79278 -0.73796 -0.72010 -0.71149 -0.69606 -0.66478 -0.63754 -0.59833 -0.59171 -0.56979 -0.56701 -0.53068 -0.48407 -0.47119 -0.46853 -0.44977 -0.43651 -0.42867 -0.42460 -0.41828 -0.40808 -0.40089 -0.39483 -0.39454 -0.38672 -0.38312 -0.38130 -0.37799 -0.35434 -0.35226 -0.34952 -0.33457 -0.32978 -0.31789 -0.30009 -0.27913 -0.27695 -0.27492 -0.27250 -0.24609 -0.24181 -0.23635 -0.23354 -0.22493 -0.22052 -0.19627</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09411 -0.08468 -0.07666 -0.06874 -0.05581 -0.04714 -0.03165 -0.00924 -0.00544 0.02665 0.03151 0.04644 0.06636 0.07936 0.08446 0.08682 0.10324 0.10781 0.11777 0.12498 0.12761 0.14150 0.14588 0.15050 0.15321 0.16429 0.17024 0.17125 0.18214 0.18859 0.19289 0.20751 0.21311 0.22557 0.23673 0.24888 0.25355 0.25679 0.25946 0.26550 0.27460 0.27954 0.28935 0.29721 0.30565 0.32235 0.32363 0.32919 0.33799 0.35184 0.35701 0.36333 0.36504 0.37995 0.38452 0.39232 0.39625 0.40564 0.41689 0.42031 0.42277 0.42953 0.47606 0.48393 0.49286 0.52155 0.52992 0.54714 0.56766 0.58192 0.59662 0.60752 0.61353 0.61514 0.62253 0.64676 0.65312 0.66341 0.68028 0.68934 0.69732 0.70521 0.72107 0.72186 0.72724 0.73398 0.75881 0.78790 0.80781 0.82041 0.84082 0.84171 0.85602 0.85905 0.88204 0.89272 0.90574 0.93699 0.95312 0.96805 0.98472 0.99277 0.99934 1.01069 1.02304 1.02819 1.03022 1.04204 1.07178 1.07696 1.09240 1.09984 1.14691 1.16077 1.17440 1.20916 1.24629 1.25835 1.28620 1.33822 1.40072 1.43964 1.54151 5.04709 5.06852 5.10785 5.12677 5.18126 5.21490 5.87838 5.88100 5.88306 5.88505 5.89888 5.90167 7.35813 7.45783 8.62600 8.64470 22.28036 22.42988 22.45003 22.51377 22.55706 22.56299 22.58606 22.59925 22.64077 22.68314 22.76530 31.37291 41.43048 41.46034 191.59595 191.71841 217.49204 217.51740</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl Cl S S O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.035512 -0.028879 0.491383 0.891335 -0.573083 -0.531915 -0.568834 -0.523411 -0.539024 -0.032460 -0.553047 -0.547892 -0.251536 -0.231002 0.451833 -0.364233 -0.364630 -0.800172 0.310053 0.278460 0.280262 0.347078 0.325067 0.276220 0.264716 0.288613 0.286812 0.269970 0.242127 0.240786 0.228477 0.229244 0.243192</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl S S O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.035512 -0.028879 0.491383 0.891335 -0.573083 -0.531915 -0.568834 0.065102 0.088316 -0.032460 0.048240 0.005437 0.035276 0.038968 0.451833 -0.122106 -0.123843 -0.099258</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">-2.74415962e-01 4.27617987e-01 -1.60274886e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80065139e+02 1.65593773e+01 2.11333265e+02 -2.02201773e+00 1.68176524e+01 1.60163828e+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">-4.6621 -0.0020 -0.0003 0.0012 3.2590 7.7912 11.6337 16.8354 23.1882</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">11.5052 16.3257 23.1584 23.9609 33.8289 42.0968 52.9810 61.5698 69.8656 101.9694 114.8038 135.0343 140.5164 147.9134 180.1902 205.8807 213.7175 229.8308 276.2675 283.8068 301.6252 313.3652 338.3728 373.1053 391.5254 406.9872 464.6268 497.0994 557.2292 573.9506 593.0586 614.7848 623.1108 631.9463 673.4474 691.2960 710.0157 772.7397 773.9879 783.3149 793.2163 825.9814 849.7253 911.3775 959.4305 961.4555 976.4726 980.9535 989.9828 996.4928 1048.6863 1058.0662 1061.9094 1065.9258 1108.6556 1117.4228 1120.8795 1183.3257 1218.7885 1226.3155 1240.0865 1257.8785 1267.2714 1285.0692 1295.3034 1300.6743 1382.3259 1392.5168 1397.7731 1426.9867 1447.0381 1462.0280 1465.9824 1470.7071 1473.9495 1474.5185 1596.1373 1597.7738 2979.9994 3036.3463 3045.7299 3060.8303 3062.6223 3076.7075 3091.9615 3125.3751 3133.3934 3133.5750 3136.5235 3150.2517 3161.5559 3164.8837 3172.0347</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.0691 7.6814 5.9578 4.0516 7.0639 5.2497 3.3907 4.4807 2.4649 8.1948 4.1448 7.7127 5.6393 5.6373 4.3790 7.0282 6.9872 8.1462 5.4852 6.8573 5.6962 6.7324 4.7672 6.5668 5.8384 2.8765 7.9037 3.6023 7.9394 8.9794 6.3215 13.2474 6.9970 7.9069 6.1045 5.2763 3.2708 2.7286 1.3834 1.4591 3.6912 1.3885 1.2514 16.7859 1.3176 1.3526 1.3776 1.3814 1.4059 5.0819 1.5947 2.5110 4.3121 3.7333 1.0704 1.2765 1.0677 1.1440 2.9819 1.1554 1.1531 1.1725 1.1764 1.1718 1.2649 1.2032 5.9410 3.0697 1.2205 1.0978 1.0997 1.1042 1.0908 1.1003 1.5592 1.3872 6.9636 6.1092 1.0389 1.0588 1.0566 1.0562 1.0947 1.0576 1.1000 1.1105 1.1092 1.0893 1.0891 1.1113 1.0953 1.0965 1.1115</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0001 0.0012 0.0019 0.0014 0.0048 0.0055 0.0056 0.0100 0.0071 0.0502 0.0322 0.0829 0.0656 0.0727 0.0838 0.1755 0.1880 0.2535 0.2467 0.3254 0.3053 0.3895 0.3216 0.5386 0.5273 0.2807 1.0053 0.5245 1.4525 1.7428 1.3100 2.9500 1.6006 1.8604 1.6312 1.4856 0.9715 0.9600 0.4883 0.5275 1.3684 0.5581 0.5323 8.2147 0.7146 0.7367 0.7739 0.7832 0.8118 2.9732 1.0333 1.6562 2.8649 2.4992 0.7751 0.9391 0.7903 0.9438 2.6097 1.0238 1.0447 1.0931 1.1131 1.1401 1.2504 1.1993 6.6886 3.5071 1.4049 1.3170 1.3567 1.3907 1.3812 1.4022 1.9958 1.7770 10.4527 9.1890 5.4357 5.7513 5.7748 5.8298 6.0497 5.8986 6.1961 6.3912 6.4162 6.3021 6.3129 6.4976 6.4505 6.4709 6.5892</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.6342 1.9013 0.8068 0.1391 0.4824 1.3131 1.4782 5.3813 3.7190 2.7192 1.5038 1.0414 8.5004 1.2741 1.4485 24.8507 2.1683 10.2717 19.4188 5.8920 1.0427 10.2105 7.8024 6.9038 6.9252 0.0803 80.1866 25.6611 59.5584 23.9445 21.9055 177.5453 1.1572 84.8184 17.5308 16.3420 0.7350 13.9096 27.6855 6.6637 69.6513 28.1311 2.6545 100.2021 0.4346 1.4832 0.5864 0.4979 1.5254 2.8380 24.7020 31.5970 29.3363 3.7285 3.5481 7.5706 1.4295 14.9902 6.9111 12.2267 5.1444 4.6026 1.9970 12.2327 2.6401 6.7677 0.1938 9.3013 14.7325 7.6954 13.9847 5.1151 6.4050 16.9640 18.5327 17.1552 0.4750 11.6178 28.0476 11.3494 2.5159 14.6945 19.1768 5.2779 15.4141 6.8615 1.8024 12.6923 11.8095 4.1174 3.5707 9.2761 1.6635</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">17 17 16 16 8 8 7 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</array>
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                        <array dataType="xsd:double" id="a1.59" size="3">0.000001986 -0.000034014 0.000003610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">-0.000053566 -0.000006770 -0.000001655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000002156 0.000008992 0.000005190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000007387 -0.000000136 -0.000029317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000015532 -0.000006692 -0.000011395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000018338 0.000016219 -0.000008142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">0.000000173 0.000015677 0.000011190</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-4.395986"
                        y3="-3.174839"
                        z3="-1.965667"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.53629"
                        y3="0.12953"
                        z3="0.631198"/>
                  <atom elementType="S"
                        id="a4"
                        x3="0.255831"
                        y3="-0.415425"
                        z3="1.398239"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.264609"
                        y3="-1.969841"
                        z3="1.20334"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.450748"
                        y3="0.152695"
                        z3="2.915263"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.811385"
                        y3="0.666832"
                        z3="0.298018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.286355"
                        y3="1.638421"
                        z3="-0.272565"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.824734"
                        y3="-1.261833"
                        z3="-0.720037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.882539"
                        y3="-0.173621"
                        z3="0.486363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.980104"
                        y3="2.895694"
                        z3="0.534278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.227073"
                        y3="-1.835281"
                        z3="-0.633693"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.804211"
                        y3="0.740372"
                        z3="1.019683"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.132835"
                        y3="-0.938672"
                        z3="-0.663637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.340113"
                        y3="0.152957"
                        z3="-0.819353"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.03803"
                        y3="0.898322"
                        z3="0.350845"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.374428"
                        y3="-0.765103"
                        z3="-1.312688"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.683332"
                        y3="0.305704"
                        z3="-1.509614"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.804037"
                        y3="1.662846"
                        z3="-1.262245"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.367859"
                        y3="1.44437"
                        z3="-0.357641"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59717"
                        y3="-0.781146"
                        z3="-1.684519"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.035919"
                        y3="-1.980227"
                        z3="-0.440369"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.903382"
                        y3="3.104703"
                        z3="0.569644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.418994"
                        y3="2.884602"
                        z3="1.542448"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.022769"
                        y3="-1.110341"
                        z3="-0.863015"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.421785"
                        y3="-2.345079"
                        z3="0.320815"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.564421"
                        y3="1.290681"
                        z3="1.935288"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.390578"
                        y3="-1.657207"
                        z3="-1.025041"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.77512"
                        y3="1.607588"
                        z3="0.744583"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.596714"
                        y3="-1.350529"
                        z3="-2.212354"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.607672"
                        y3="0.110675"
                        z3="-2.593478"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.098859"
                        y3="1.318745"
                        z3="-1.370702"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.419811"
                        y3="-0.411119"
                        z3="-1.097466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.1591999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15Cl2NO2S2/c1-10-2-4-11(5-3-10)18(15,16)14-17(8-6-12)9-7-13/h2-5H,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,11,12,8,9,15,10,1,2,7,5,6,3,4/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,14.2,15.1,16.1,17.3/rA:33ClClS3SO1O1N2CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s3;s3;s4;s1s8;s2s9;s10;s10;;s13s15;s14s15;s15;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
