<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.49707"
                        y3="0.48709"
                        z3="0.45025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.84369"
                        y3="-0.03828"
                        z3="0.51985"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.12639"
                        y3="1.58767"
                        z3="1.31882"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.39219"
                        y3="-0.80476"
                        z3="-0.54347"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.32638"
                        y3="-0.84117"
                        z3="0.67603"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97822"
                        y3="0.15729"
                        z3="-1.57124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.0134"
                        y3="-0.36247"
                        z3="-0.18903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04745"
                        y3="0.85127"
                        z3="-1.19158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10384"
                        y3="-1.16295"
                        z3="-0.55757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2340"
                        y3="0.84219"
                        z3="0.4962"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.40535"
                        y3="-0.76021"
                        z3="-0.24259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.53633"
                        y3="1.23912"
                        z3="0.80813"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.62409"
                        y3="0.44021"
                        z3="0.43933"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.35814"
                        y3="-1.82874"
                        z3="-1.00024"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.82937"
                        y3="-1.82052"
                        z3="0.76903"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.76451"
                        y3="-0.74271"
                        z3="1.62525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4848"
                        y3="0.21943"
                        z3="-2.53694"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.59472"
                        y3="1.57149"
                        z3="-1.7840"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.94552"
                        y3="-2.1010"
                        z3="-1.08604"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.39065"
                        y3="1.47278"
                        z3="0.79447"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.24975"
                        y3="-1.38543"
                        z3="-0.52923"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.70263"
                        y3="2.17475"
                        z3="1.34193"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.63778"
                        y3="0.75257"
                        z3="0.68425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H10O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</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/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/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-3629.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=000282950.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 5 8 5 6 7 14 15 16 8 17 9 10 18 11 19 12 20 13 21 13 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4472 1.4502 1.7849 1.7408 1.5366 1.5249 1.5156 1.1217 1.1049 1.1074 1.33 1.0862 1.402 1.4034 1.0813 1.3983 1.0882 1.3968 1.0945 1.3978 1.0891 1.3991 1.09 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 2 3 3 5 5 5 5 6 6 7 1 1 1 4 4 15 4 4 8 4 4 9 1 1 6 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 5 8 5 8 8 6 7 14 7 14 14 4 15 16 15 16 16 8 17 17 9 10 10 6 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">118.9834 109.5165 111.2018 108.7447 109.8828 96.0607 108.4341 112.6527 108.6618 109.2646 108.2477 109.4797 106.3034 111.8193 112.0265 111.3812 111.6965 103.7466 116.4707 117.4345 126.093 119.5532 120.6967 119.7491 111.5739 121.6922 126.7288 120.0172 120.4407 119.5418 119.9708 120.4328 119.5954 120.191 119.8035 120.0055 120.2497 119.7082 120.0421 119.8222 120.1244 120.0534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 6 6 14 14 4 4 17 17 4 4 10 10 4 4 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 15 16 4 15 16 4 15 16 6 18 6 18 6 18 1 15 16 1 15 16 1 15 16 8 17 8 17 8 17 9 10 9 10 9 10 1 18 1 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">124.9862 3.2334 -112.7488 -103.4718 134.7753 18.7931 9.9312 -111.8217 132.1961 -120.4501 60.3202 105.6842 -73.5455 -6.776 173.9943 -10.3957 111.636 -132.8696 110.6655 -127.3028 -11.8083 -127.8443 -5.8126 109.6818 6.4467 -173.9999 -116.684 62.8694 124.1598 -56.2867 126.5394 -53.8411 -112.8745 66.745 5.5151 -174.8654 1.0723 -179.7455 -178.4372 0.745 179.6135 -0.5986 -0.0097 179.7782 -179.6143 0.7439 0.0045 -179.6373 -0.0242 179.9087 -179.814 0.119 0.0346 -179.897 179.6794 -0.2521 0.0631 179.9826 -179.8697 0.0498 -0.0683 -179.9879 179.863 -0.0566</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 26408 LenC2= 4911 LenP2D= 16876.</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= 158 RedAO= T EigKep= 9.14D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 7 out of a maximum of 138</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="63">0.00299 0.00560 0.01108 0.01418 0.01473 0.02066 0.02086 0.02104 0.02108 0.02111 0.02115 0.02116 0.02127 0.02134 0.03489 0.03941 0.04683 0.05287 0.06598 0.07157 0.07919 0.08414 0.10470 0.11317 0.11826 0.15008 0.15368 0.15801 0.15996 0.16000 0.16004 0.16016 0.16035 0.19445 0.20162 0.21973 0.21999 0.23165 0.23552 0.24747 0.27577 0.28622 0.30065 0.31193 0.32743 0.33128 0.33331 0.34331 0.34831 0.34943 0.35021 0.35074 0.35260 0.35830 0.41680 0.41770 0.45338 0.45788 0.45910 0.46905 0.55571 0.58517 0.95513</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02337860D-06.</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">0.00239664 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000524 0.00000486 0.00000486</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">3.08531 3.09896 3.71145 3.56889 2.91612 2.90845 2.90454 2.09173 2.07797 2.07413 2.54283 2.07201 2.67538 2.68273 2.05933 2.67249 2.07378 2.66789 2.07638 2.67022 2.07038 2.67439 2.07026 2.07029 2.09022 1.93638 1.95341 1.92342 1.90663 1.58930 1.90649 1.98592 1.89323 1.91214 1.87061 1.89189 1.85331 1.79953 1.83174 1.98912 2.00162 1.96461 2.09487 2.05097 2.13632 2.09699 2.10171 2.08441 1.93131 2.04187 2.30822 2.10243 2.09097 2.08975 2.09439 2.09981 2.08895 2.09418 2.09240 2.09659 2.10171 2.08702 2.09445 2.08923 2.09700 2.09696 2.24866 0.15208 -1.90794 -1.67817 2.50843 0.44841 0.25879 -1.83779 2.38537 -2.13102 1.06690 1.79584 -1.28943 -0.15647 3.04145 -0.29385 1.67480 -2.30811 1.84884 -2.46570 -0.16542 -2.32734 -0.35869 1.94158 0.20828 -2.98056 -1.97787 1.11647 2.25609 -0.93275 2.21732 -0.93748 -1.92628 1.20211 0.10956 -3.04524 0.00190 3.07568 -3.09006 -0.01628 3.13302 -0.01748 0.00450 3.13719 -3.13624 0.01514 -0.00775 -3.13956 -0.00064 3.13594 -3.13333 0.00325 0.00719 -3.13631 3.13907 -0.00443 0.00001 3.13905 -3.13656 0.00248 -0.00330 3.14085 3.14021 0.00117</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">-0.00027 0.00011 -0.00014 -0.00015 0.00006 0.00017 -0.00008 -0.00002 0.00001 -0.00001 0.00009 0.00001 0.00006 0.00003 0.00006 -0.00002 0.00004 0.00003 0.00001 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00005 0.00009 -0.00003 -0.00001 -0.00009 0.00003 -0.00001 0.00006 0.00004 -0.00002 0.00010 -0.00005 0.00002 -0.00003 -0.00008 0.00005 -0.00009 0.00018 -0.00009 -0.00006 0.00007 -0.00001 0.00009 0.00009 -0.00019 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 0.00006 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00009 0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00006 -0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00031 0.00001 -0.00072 -0.00111 0.00006 0.00076 0.00001 -0.00007 0.00009 0.00000 0.00033 0.00006 0.00016 0.00010 0.00026 0.00010 0.00026 0.00028 0.00004 0.00034 0.00011 0.00019 0.00014 0.00012 -0.00036 0.00020 0.00018 0.00094 -0.00053 -0.00040 -0.00081 0.00041 -0.00020 0.00065 0.00067 -0.00071 0.00067 -0.00057 0.00078 -0.00120 0.00028 0.00020 -0.00048 0.00076 -0.00027 -0.00049 0.00041 0.00008 0.00064 -0.00001 -0.00067 0.00004 -0.00007 0.00003 -0.00009 -0.00002 0.00011 -0.00005 -0.00007 0.00012 0.00004 -0.00008 0.00004 -0.00003 0.00003 -0.00001 0.00123 0.00256 0.00227 0.00175 0.00307 0.00279 0.00117 0.00249 0.00220 -0.00138 -0.00074 -0.00054 0.00010 -0.00131 -0.00066 -0.00067 -0.00156 -0.00220 -0.00015 -0.00104 -0.00167 -0.00092 -0.00181 -0.00245 -0.00044 -0.00027 -0.00084 -0.00068 -0.00072 -0.00055 0.00199 0.00102 0.00172 0.00075 0.00248 0.00151 0.00121 0.00048 0.00101 0.00028 -0.00091 -0.00097 0.00004 -0.00002 0.00101 0.00008 0.00004 -0.00089 -0.00007 -0.00008 -0.00001 -0.00002 -0.00010 -0.00044 0.00082 0.00048 0.00000 0.00008 0.00002 0.00010 0.00008 0.00000 0.00042 0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">-0.00029 0.00007 -0.00076 -0.00064 0.00026 0.00003 -0.00030 -0.00005 0.00000 -0.00003 -0.00004 -0.00006 0.00005 -0.00008 -0.00005 -0.00016 -0.00011 -0.00014 -0.00001 -0.00012 -0.00006 -0.00019 -0.00008 -0.00007 -0.00036 -0.00049 0.00075 0.00035 -0.00027 0.00017 -0.00006 0.00020 -0.00052 0.00003 -0.00029 0.00061 -0.00005 -0.00023 0.00069 -0.00001 -0.00030 -0.00001 -0.00024 0.00067 -0.00042 0.00002 0.00011 -0.00012 0.00014 0.00086 -0.00098 0.00005 -0.00005 0.00000 0.00006 -0.00007 0.00000 -0.00003 0.00008 -0.00005 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00089 0.00103 0.00086 0.00026 0.00041 0.00024 0.00009 0.00024 0.00007 0.00027 -0.00006 0.00035 0.00001 -0.00004 -0.00038 -0.00013 -0.00044 -0.00077 0.00001 -0.00031 -0.00064 0.00055 0.00023 -0.00010 0.00011 0.00040 -0.00012 0.00016 -0.00070 -0.00042 0.00101 0.00230 0.00110 0.00239 0.00111 0.00240 -0.00007 0.00042 -0.00040 0.00009 0.00078 0.00082 -0.00050 -0.00046 -0.00122 -0.00006 0.00007 0.00123 0.00054 0.00027 0.00050 0.00023 0.00032 0.00073 -0.00084 -0.00042 -0.00016 -0.00039 0.00011 -0.00012 -0.00027 -0.00004 -0.00069 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00061 0.00008 -0.00148 -0.00175 0.00033 0.00080 -0.00029 -0.00012 0.00010 -0.00003 0.00028 0.00001 0.00021 0.00002 0.00022 -0.00006 0.00014 0.00015 0.00003 0.00022 0.00004 0.00000 0.00006 0.00005 -0.00072 -0.00029 0.00093 0.00128 -0.00080 -0.00022 -0.00085 0.00060 -0.00072 0.00067 0.00037 -0.00009 0.00064 -0.00081 0.00145 -0.00121 -0.00004 0.00019 -0.00070 0.00142 -0.00070 -0.00047 0.00051 -0.00004 0.00079 0.00085 -0.00165 0.00009 -0.00012 0.00003 -0.00002 -0.00009 0.00011 -0.00008 0.00001 0.00007 0.00003 -0.00007 0.00003 0.00002 -0.00001 -0.00001 0.00212 0.00359 0.00313 0.00201 0.00348 0.00303 0.00126 0.00273 0.00228 -0.00111 -0.00080 -0.00019 0.00011 -0.00135 -0.00104 -0.00080 -0.00200 -0.00297 -0.00014 -0.00134 -0.00232 -0.00038 -0.00158 -0.00255 -0.00033 0.00012 -0.00097 -0.00051 -0.00142 -0.00097 0.00299 0.00332 0.00282 0.00314 0.00358 0.00391 0.00114 0.00090 0.00061 0.00037 -0.00013 -0.00015 -0.00045 -0.00047 -0.00021 0.00002 0.00011 0.00034 0.00048 0.00019 0.00050 0.00021 0.00022 0.00029 -0.00002 0.00006 -0.00015 -0.00031 0.00013 -0.00002 -0.00019 -0.00004 -0.00027 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">3.08470 3.09904 3.70997 3.56714 2.91645 2.90925 2.90425 2.09161 2.07807 2.07410 2.54311 2.07201 2.67559 2.68275 2.05954 2.67243 2.07393 2.66804 2.07641 2.67044 2.07042 2.67440 2.07032 2.07034 2.08950 1.93609 1.95434 1.92470 1.90582 1.58908 1.90564 1.98652 1.89251 1.91281 1.87098 1.89179 1.85395 1.79872 1.83319 1.98792 2.00158 1.96480 2.09417 2.05240 2.13562 2.09652 2.10222 2.08437 1.93210 2.04272 2.30657 2.10252 2.09085 2.08977 2.09436 2.09971 2.08907 2.09410 2.09241 2.09666 2.10174 2.08696 2.09449 2.08925 2.09698 2.09695 2.25078 0.15567 -1.90481 -1.67616 2.51191 0.45144 0.26005 -1.83506 2.38764 -2.13213 1.06609 1.79565 -1.28932 -0.15781 3.04041 -0.29464 1.67280 -2.31108 1.84870 -2.46704 -0.16774 -2.32772 -0.36027 1.93903 0.20795 -2.98044 -1.97884 1.11596 2.25467 -0.93372 2.22031 -0.93416 -1.92346 1.20525 0.11315 -3.04133 0.00304 3.07658 -3.08945 -0.01592 3.13289 -0.01763 0.00405 3.13672 -3.13645 0.01516 -0.00765 -3.13923 -0.00017 3.13613 -3.13284 0.00346 0.00741 -3.13601 3.13905 -0.00437 -0.00014 3.13874 -3.13643 0.00246 -0.00349 3.14081 3.13995 0.00106</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">0.000269 0.000055 0.008830 0.002397</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.805920e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 1 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 3 5 8 5 6 7 14 15 16 8 17 9 10 18 11 19 12 20 13 21 13 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.6327 1.6399 1.964 1.8886 1.5431 1.5391 1.537 1.1069 1.0996 1.0976 1.3456 1.0965 1.4158 1.4196 1.0897 1.4142 1.0974 1.4118 1.0988 1.413 1.0956 1.4152 1.0955 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">2 2 2 3 3 5 5 5 5 6 6 7 1 1 1 4 4 15 4 4 8 4 4 9 1 1 6 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 5 8 5 8 8 6 7 14 7 14 14 4 15 16 15 16 16 8 17 17 9 10 10 6 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">119.7606 110.9464 111.9221 110.2041 109.2418 91.0603 109.2337 113.785 108.474 109.5575 107.1781 108.3972 106.1867 103.1057 104.951 113.9684 114.6844 112.5637 120.0274 117.5122 122.4023 120.1487 120.4192 119.4278 110.6559 116.9906 132.2511 120.4604 119.804 119.7336 119.9994 120.31 119.6882 119.9879 119.8856 120.1259 120.4189 119.5776 120.0034 119.7041 120.149 120.1467</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 2 3 3 3 8 8 8 2 2 3 3 5 5 6 6 6 7 7 7 14 14 14 5 5 7 7 14 14 5 5 6 6 14 14 4 4 17 17 4 4 10 10 4 4 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 15 16 4 15 16 4 15 16 6 18 6 18 6 18 1 15 16 1 15 16 1 15 16 8 17 8 17 8 17 9 10 9 10 9 10 1 18 1 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">128.8388 8.7135 -109.3172 -96.152 143.7227 25.692 14.8275 -105.2978 136.6715 -122.0983 61.1287 102.8941 -73.8789 -8.9649 174.2621 -16.8361 95.9589 -132.245 105.9309 -141.2741 -9.4781 -133.3466 -20.5516 111.2445 11.9333 -170.7737 -113.3238 63.9692 129.2644 -53.4426 127.043 -53.7135 -110.3678 68.8757 6.2774 -174.4792 0.109 176.2233 -177.0473 -0.933 179.509 -1.0014 0.2581 179.7476 -179.693 0.8673 -0.4441 -179.8838 -0.037 179.6761 -179.5268 0.1862 0.4122 -179.6972 179.8554 -0.254 0.0005 179.8543 -179.7119 0.142 -0.1888 179.9574 179.921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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 =    0.0001|-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 =   -0.0001|-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</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="S"
                                 id="a1"
                                 x3="-2.497071"
                                 y3="0.487093"
                                 z3="0.450246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.843691"
                                 y3="-0.038284"
                                 z3="0.519852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.126394"
                                 y3="1.587666"
                                 z3="1.31882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.392192"
                                 y3="-0.804761"
                                 z3="-0.543472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.326377"
                                 y3="-0.841174"
                                 z3="0.676028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.978216"
                                 y3="0.157286"
                                 z3="-1.571243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.013402"
                                 y3="-0.362469"
                                 z3="-0.189027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.047453"
                                 y3="0.851272"
                                 z3="-1.191579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.103842"
                                 y3="-1.162948"
                                 z3="-0.557569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.233999"
                                 y3="0.842188"
                                 z3="0.496197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.40535"
                                 y3="-0.760211"
                                 z3="-0.242591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.536328"
                                 y3="1.239121"
                                 z3="0.808131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.624092"
                                 y3="0.440212"
                                 z3="0.439329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.35814"
                                 y3="-1.828736"
                                 z3="-1.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.829367"
                                 y3="-1.820523"
                                 z3="0.769032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.764513"
                                 y3="-0.742714"
                                 z3="1.625245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.484801"
                                 y3="0.219429"
                                 z3="-2.536941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.59472"
                                 y3="1.571487"
                                 z3="-1.783996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.945519"
                                 y3="-2.100999"
                                 z3="-1.086037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.390648"
                                 y3="1.472775"
                                 z3="0.794466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.249748"
                                 y3="-1.385427"
                                 z3="-0.529227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.702631"
                                 y3="2.174753"
                                 z3="1.341929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.637775"
                                 y3="0.752566"
                                 z3="0.684246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.447153 0.000000 1.450201 2.496232 0.000000 2.662119 3.692017 3.492749 0.000000 1.784880 2.646865 2.636754 1.536622 0.000000 2.549924 3.552728 3.422976 1.524884 2.483619 0.000000 3.667949 4.919244 3.991860 1.515569 2.540087 2.479356 0.000000 1.740796 2.635674 2.617367 2.429481 2.621503 1.330049 3.441963 0.000000 4.990664 6.148077 5.383457 2.521643 3.659468 3.502804 1.402016 4.657499 0.000000 3.748211 5.153516 3.539023 2.537292 3.069458 3.104399 1.403351 3.690067 2.426442 0.000000 6.072427 7.324691 6.208923 3.809703 4.820753 4.671485 2.425383 5.764592 1.398332 2.797902 0.000000 5.101836 6.513026 4.703537 3.818444 4.389256 4.379932 2.424607 5.016006 2.796805 1.396753 2.420030 0.000000 6.121352 7.483530 5.929439 4.318147 5.119094 5.030277 2.802647 5.915679 2.423858 2.424327 1.397812 1.399107 0.000000 3.470158 4.203030 4.491833 1.121749 2.173163 2.157504 2.165441 3.173773 2.588549 3.450806 3.984926 4.589106 4.804025 0.000000 2.423333 2.701105 3.465003 2.195430 1.104886 3.180106 3.335436 3.321151 4.202667 4.068007 5.435982 5.331252 5.912685 2.301065 0.000000 2.427922 3.346558 2.716484 2.201319 1.107429 3.327642 2.568492 3.481555 3.628875 2.789393 4.569122 3.935848 4.697400 2.870149 1.740312 0.000000 3.611670 4.548906 4.408378 2.243092 3.486588 1.086229 2.845333 2.156642 3.539767 3.541473 4.621365 4.621309 5.078379 2.563683 4.110805 4.281092 0.000000 2.485414 3.075550 3.138002 3.469378 3.671695 2.158313 4.393479 1.081281 5.572947 4.515556 6.619183 5.758233 6.700491 4.144645 4.313867 4.508670 2.616629 0.000000 5.366096 6.352057 5.997505 2.727545 3.923944 3.726057 2.167015 4.966978 1.088248 3.416442 2.154117 3.885013 3.406186 2.321278 4.215414 4.066972 3.660050 5.881162 0.000000 3.070664 4.504258 2.573645 2.755011 2.883845 3.033295 2.173293 3.205461 3.421998 1.094461 3.892318 2.158408 3.412839 3.831661 3.971766 2.633056 3.665455 3.945964 4.327329 0.000000 7.070026 8.271585 7.273909 4.678139 5.730796 5.549538 3.411175 6.715376 2.157594 3.886966 1.089065 3.407725 2.159283 4.653064 6.231406 5.495238 5.387247 7.560723 2.476197 4.981379 0.000000 5.538971 6.959000 4.864636 4.691500 5.076627 5.109342 3.410985 5.543786 3.886758 2.155892 3.408597 1.089956 2.161576 5.557157 6.068727 4.540151 5.387824 6.180394 4.974967 2.477449 4.309255 0.000000 7.143617 8.519844 6.845002 5.406767 6.173426 6.081196 3.891271 6.944115 3.410589 3.410145 2.160183 2.160593 1.088624 5.870245 6.960740 5.683842 6.074625 7.685820 4.304065 4.309169 2.488794 2.489969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9066555 0.4260443 0.3924741</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.94186 -9.93832 -9.93134 -9.91784 -9.91665 -9.91519 -9.91484 -9.91297 -7.91765 -5.93731 -5.93452 -5.93261 -1.08265 -0.95782 -0.83569 -0.79597 -0.73150 -0.70707 -0.69258 -0.66258 -0.58801 -0.56454 -0.54831 -0.54174 -0.48800 -0.48099 -0.44998 -0.44440 -0.42461 -0.41844 -0.41360 -0.38905 -0.38858 -0.38429 -0.37383 -0.36317 -0.33605 -0.32174 -0.31333 -0.29422 -0.26691 -0.25455 -0.24971 -0.24278 -0.24066 -0.23348</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.07704 -0.05209 -0.04377 0.01874 0.03406 0.03637 0.05123 0.07542 0.09002 0.09864 0.10333 0.11837 0.12255 0.12510 0.13309 0.14320 0.15370 0.16724 0.18464 0.19512 0.20851 0.21292 0.22690 0.23765 0.25042 0.26018 0.26528 0.27710 0.28199 0.28524 0.31336 0.32401 0.33182 0.33554 0.33707 0.35601 0.36313 0.37561 0.37845 0.38178 0.39104 0.39734 0.40254 0.42106 0.42632 0.44698 0.45986 0.47628 0.48330 0.50180 0.52091 0.53239 0.58843 0.59431 0.60585 0.61661 0.62647 0.63427 0.65358 0.67319 0.67918 0.69169 0.70604 0.75543 0.76362 0.78271 0.78678 0.79566 0.84273 0.89243 0.90834 0.91808 0.93275 0.95101 0.97878 0.98802 1.03305 1.06483 1.09225 1.10738 1.12959 1.18200 1.23681 1.27698 1.30264 1.32833 1.36018 1.48524 1.52792 1.58249 5.11225 5.11667 5.16438 7.33750 22.27675 22.40410 22.52165 22.54779 22.57024 22.62737 22.65981 22.66607 22.68400 22.78522 41.51912 41.53031 191.59396</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="158">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">0.74090 1.22758 0.97440 1.00723 1.15661 0.40575 1.80058 1.80029 1.80000 0.20753 0.20794 0.20814 0.75922 0.75513 0.75255 0.31870 0.36123 0.42886 1.13253 0.85907 0.95520 1.02352 0.99127 1.19256 1.22820 0.28552 0.44178 0.47033 1.13252 0.85910 0.95344 1.02454 1.20875 1.07874 1.12594 0.45210 0.35566 0.39173 1.17426 0.81404 0.72108 0.64745 0.88486 0.91322 0.85352 0.05045 0.25377 0.04557 1.17414 0.81406 0.71441 0.78650 0.89849 0.90464 0.93054 0.14828 0.18764 0.17034 1.17448 0.81402 0.76413 0.46328 0.85685 0.80956 0.91188 0.08119 0.07184 0.15000 1.17437 0.81394 0.75595 0.36654 0.89322 0.89458 0.81168 -0.16728 -0.19936 0.11994 1.17426 0.81407 0.76040 0.57036 0.91316 0.90266 0.86945 0.12579 0.21939 0.07012 1.17436 0.81403 0.75263 0.54214 0.92474 0.89820 0.80829 0.08553 0.22207 0.24474 1.17434 0.81399 0.75069 0.56118 0.94733 0.88827 0.79971 0.14257 0.11782 0.18839 1.17439 0.81412 0.75654 0.50911 0.93488 0.89067 0.79554 0.08917 0.07090 0.18111 1.17439 0.81410 0.75676 0.51967 0.92148 0.90162 0.79731 -0.03208 0.16515 0.21804 1.17439 0.81414 0.75613 0.52511 0.94309 0.88146 0.79532 0.12361 0.04746 0.18593 0.50701 0.23551 0.50229 0.18875 0.49881 0.19200 0.51284 0.20505 0.50494 0.18794 0.52031 0.24099 0.51184 0.20652 0.51899 0.24736 0.51779 0.24500 0.51857 0.24406</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.8311 -2.3763 -3.3229</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3267</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.6430 -81.4862 -82.7991</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3160 9.0278 -3.1033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0002 6.1566 4.8437 2.3160 9.0278 -3.1033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">175.4528 -47.6983 -29.2186 22.0513 -9.1715 -27.1546 11.9814 -15.4232 -14.9402 25.3233</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3113.4772 -481.3005 -420.6075 73.4265 133.9382 123.5547 -68.6296 42.9475 -87.3841 -537.7424 -577.8930 -153.2898 -28.1456 36.8496 43.8320</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="S"
                                 id="a1"
                                 x3="-2.551715"
                                 y3="0.565239"
                                 z3="0.51631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.105572"
                                 y3="0.079994"
                                 z3="0.641562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.014656"
                                 y3="1.819231"
                                 z3="1.426447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.375785"
                                 y3="-0.875299"
                                 z3="-0.541319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.324921"
                                 y3="-0.960523"
                                 z3="0.672425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.986145"
                                 y3="0.063382"
                                 z3="-1.597312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.041974"
                                 y3="-0.398795"
                                 z3="-0.187306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.040687"
                                 y3="0.837183"
                                 z3="-1.281359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.167719"
                                 y3="-1.160639"
                                 z3="-0.583086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.235881"
                                 y3="0.814471"
                                 z3="0.523859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.475565"
                                 y3="-0.723088"
                                 z3="-0.269872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542355"
                                 y3="1.247045"
                                 z3="0.838743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.665372"
                                 y3="0.48255"
                                 z3="0.442194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.302271"
                                 y3="-1.879861"
                                 z3="-1.000303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.001109"
                                 y3="-1.827388"
                                 z3="0.650715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.835897"
                                 y3="-0.832148"
                                 z3="1.646622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.501861"
                                 y3="0.102984"
                                 z3="-2.580228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.586011"
                                 y3="1.596725"
                                 z3="-1.841065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.024821"
                                 y3="-2.101564"
                                 z3="-1.12946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372462"
                                 y3="1.416173"
                                 z3="0.839715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.339831"
                                 y3="-1.32274"
                                 z3="-0.576128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.683796"
                                 y3="2.181895"
                                 z3="1.39214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.677252"
                                 y3="0.822776"
                                 z3="0.688307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.632674 0.000000 1.639901 2.830711 0.000000 2.815742 4.027792 3.717323 0.000000 1.964013 2.969115 2.961641 1.543145 0.000000 2.677736 3.839747 3.644717 1.539086 2.512938 0.000000 3.786693 5.235790 4.106924 1.537017 2.580091 2.512965 0.000000 1.888576 2.921423 2.880505 2.500431 2.749789 1.345605 3.496769 0.000000 5.143966 6.510999 5.514536 2.559799 3.716839 3.531818 1.415750 4.710579 0.000000 3.795795 5.392999 3.519972 2.566591 3.119357 3.162420 1.419637 3.741019 2.448409 0.000000 6.213370 7.677844 6.283582 3.863902 4.897853 4.720962 2.456490 5.821218 1.414219 2.830243 0.000000 5.149599 6.752468 4.630242 3.863218 4.456102 4.448116 2.452083 5.066270 2.821151 1.411789 2.445676 0.000000 6.218078 7.783917 5.917617 4.375157 5.199855 5.096263 2.838178 5.971223 2.448312 2.453419 1.413021 1.415228 0.000000 3.652209 4.582778 4.743908 1.106894 2.165414 2.144830 2.159054 3.237810 2.606185 3.456646 4.017921 4.609938 4.837765 0.000000 2.458840 2.840238 3.728240 2.229147 1.099616 3.107859 3.464608 3.291567 4.398403 4.180145 5.662236 5.489131 6.122769 2.369529 0.000000 2.484819 3.540187 2.909941 2.236214 1.097582 3.368629 2.660355 3.579282 3.755158 2.874755 4.719486 4.048246 4.841539 2.896321 1.827581 0.000000 3.742209 4.833962 4.613837 2.264969 3.519691 1.096459 2.891588 2.143383 3.565386 3.627852 4.673334 4.718632 5.161873 2.543162 4.051305 4.341925 0.000000 2.573394 3.282221 3.324543 3.561649 3.800986 2.229378 4.458620 1.089749 5.637687 4.561978 6.677789 5.796877 6.747921 4.243701 4.275000 4.596334 2.668576 0.000000 5.546627 6.743695 6.182448 2.759083 3.971087 3.737886 2.180152 5.018731 1.097399 3.443711 2.178014 3.918526 3.440807 2.341193 4.410477 4.183510 3.653612 5.953443 0.000000 3.062595 4.677331 2.490992 2.778124 2.925368 3.100800 2.190235 3.264579 3.447792 1.098774 3.928978 2.176475 3.445712 3.834680 4.023710 2.676971 3.766287 3.996466 4.356881 0.000000 7.228505 8.647269 7.366260 4.736923 5.812014 5.597336 3.446841 6.773007 2.178163 3.925830 1.095596 3.440432 2.179666 4.694615 6.478220 5.654154 5.430570 7.621720 2.504399 5.024567 0.000000 5.548984 7.146809 4.712553 4.737692 5.144181 5.185883 3.442410 5.592547 3.916680 2.172606 3.439201 1.095535 2.180289 5.580165 6.210668 4.640846 5.499999 6.210225 5.014053 2.496752 4.347297 0.000000 7.235597 8.814302 6.805836 5.470705 6.261509 6.154251 3.933723 7.000750 3.442111 3.445308 2.179875 2.181839 1.095549 5.911962 7.185074 5.835405 6.166412 7.729923 4.346428 4.348133 2.513143 2.513255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7275564 0.4069886 0.3702055</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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5253 NPrTT= 26408 LenC2= 4891 LenP2D= 16641.</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= 158 RedAO= T EigKep= 9.92D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23.</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">-934.066086430542</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.036649231436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029437199106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.390075476948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353426245512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.395488352041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005412875093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.503722884934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108234532893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.532185842312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028462957378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534890919085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002705076773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.535044275824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153356740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.535064628281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020352457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.535066544943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001916662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972352803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000094192140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972173352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000179451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972587232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972693631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972724965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972727369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972727425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972727471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.534972727441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-934.534972727</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.326807544117e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.986895358380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.224098262606e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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">1.90069725e+00 -9.34893729e-01 -1.30731454e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072633509 -0.051400157 -0.064027522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.182282634 -0.067865146 0.008320749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048058200 0.149035397 0.113674043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004467131 -0.014442878 -0.006907692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038723772 -0.049819551 0.013554330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013183498 -0.015532511 -0.003526596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002686251 -0.007680588 -0.004527068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005090877 0.016287883 -0.048992575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711652 -0.003405734 -0.002541778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007637999 0.006980248 0.002758684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008919528 -0.006167304 -0.002984566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850578 0.008868655 0.005330727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010081297 0.002953194 0.002191465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001638468 0.009409862 0.002446796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007819152 0.006162917 -0.006120740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004308033 0.009972474 -0.004522276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884199 0.002711047 -0.005466607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005324397 0.005644993 0.001468089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001974641 -0.004874644 -0.002733927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001993839 0.001216137 0.000714921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003714578 -0.002567987 -0.001014052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000598235 0.003254572 0.001858511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004471425 0.001259119 0.001047083</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.182282634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037312635</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">-934.613273839097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613331078409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057239311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613316723692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014354717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613332204537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015480845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613332858993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333000263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333016167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333017908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333018212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333018240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613333018244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-934.613333018</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.309176380738e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.916972668686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.190598710767e+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=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-88.286817 -18.759734 -18.758212 -9.964479 -9.963883 -9.960859 -9.958864 -9.938003 -9.924199 -9.922310 -9.920551 -9.919480 -9.916808 -7.879452 -5.899172 -5.897670 -5.896302 -0.962330 -0.869350 -0.815717 -0.784660 -0.721710 -0.694617 -0.688998 -0.659718 -0.582429 -0.562690 -0.548829 -0.532312 -0.487091 -0.481033 -0.448353 -0.425003 -0.418151 -0.414333 -0.412320 -0.389464 -0.387426 -0.382168 -0.375915 -0.368565 -0.334592 -0.322223 -0.314216 -0.287214 -0.243284 -0.242185 -0.240557 -0.234154 -0.230710 -0.227469 -0.083591 -0.075397 -0.056857 -0.050621 -0.034121 -0.007071 0.023597 0.068688 0.078122 0.083502 0.093885 0.103842 0.111370 0.115811 0.126754 0.130665 0.144856 0.157856 0.167355 0.181593 0.201351 0.209857 0.221865 0.235296 0.240829 0.257706 0.263258 0.268727 0.273599 0.282170 0.305797 0.311428 0.314936 0.330051 0.331541 0.349188 0.354125 0.366125 0.370905 0.375758 0.385982 0.393039 0.396219 0.414685 0.419142 0.433872 0.453467 0.466814 0.471377 0.490793 0.512205 0.526375 0.557024 0.580111 0.590606 0.606648 0.612252 0.635026 0.647610 0.656672 0.673962 0.700429 0.706918 0.759670 0.763379 0.769578 0.778255 0.784121 0.838542 0.889716 0.901456 0.910531 0.918012 0.941329 0.974550 0.976260 1.033886 1.058739 1.095472 1.111741 1.128208 1.169862 1.217086 1.233610 1.270397 1.302149 1.349655 1.422948 1.469386 1.498914 5.081612 5.097853 5.112794 7.308786 22.270924 22.390129 22.515308 22.540912 22.551930 22.616405 22.640658 22.647966 22.672011 22.765676 41.416612 41.431101 191.537635</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">121.098032 29.119478 29.119635 15.957423 15.955543 15.953948 15.954386 15.955554 15.954939 15.955945 15.956143 15.955797 15.954281 18.404915 17.468021 17.472095 17.475585 2.576821 2.852648 1.523320 1.562450 1.631632 1.721166 1.629258 2.002116 1.846876 1.426959 1.629383 1.493177 1.254895 1.098476 1.248227 1.521632 1.606604 1.602590 1.598792 2.086784 1.282315 1.410586 1.534732 1.268912 1.026442 1.391757 1.387066 1.322213 2.195410 1.256536 1.334419 2.226960 1.969514 2.226434 1.539817 3.043797 1.723113 1.547724 2.380093 2.335098 2.450147 1.200638 1.664570 1.431070 1.367965 1.265494 1.275372 1.249932 1.302329 1.226749 1.298982 1.454369 1.330858 1.245281 1.269172 1.187680 1.136858 1.426820 1.376172 1.288023 1.400412 1.446642 1.375038 1.390021 1.499648 1.624512 1.708844 1.551561 1.463591 1.583167 1.707814 1.794782 2.188650 1.561593 2.049301 2.069331 1.660620 1.801074 1.911857 1.892299 1.869391 2.500497 2.019244 2.266482 1.736424 2.276581 2.532036 2.329506 2.506822 2.907145 2.561992 2.401389 2.475254 2.237908 2.404089 2.579822 2.535748 2.700656 2.700051 2.705229 2.425363 2.570870 2.700042 2.885402 3.011506 2.963821 2.950090 3.129426 2.983505 2.936145 2.916977 2.993090 2.697604 2.914730 2.653286 2.694074 2.951937 2.940359 2.896305 3.084359 2.857941 4.154445 4.242424 3.487348 13.876279 13.890502 13.812029 29.698763 57.408050 57.394007 57.412941 57.406395 57.402990 57.404693 57.393067 57.386955 57.397217 57.382571 105.857291 105.856808 495.284259</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.309176380738D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT958.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T18:53:00.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.087342 -0.579979 -0.582519 -0.358216 -0.729060 -0.097233 0.536431 -0.419658 -0.466735 -0.384287 -0.216435 -0.236430 -0.246651 0.257481 0.308965 0.309196 0.282112 0.307117 0.238694 0.281641 0.233643 0.237209 0.237372</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="46">-9.96086 -9.95886 -9.93800 -9.92420 -9.92231 -9.92055 -9.91948 -9.91681 -7.87945 -5.89917 -5.89767 -5.89630 -0.96233 -0.86935 -0.81572 -0.78466 -0.72171 -0.69462 -0.68900 -0.65972 -0.58243 -0.56269 -0.54883 -0.53231 -0.48709 -0.48103 -0.44835 -0.42500 -0.41815 -0.41433 -0.41232 -0.38946 -0.38743 -0.38217 -0.37592 -0.36856 -0.33459 -0.32222 -0.31422 -0.28721 -0.24328 -0.24218 -0.24056 -0.23415 -0.23071 -0.22747</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.08359 -0.07540 -0.05686 -0.05062 -0.03412 -0.00707 0.02360 0.06869 0.07812 0.08350 0.09389 0.10384 0.11137 0.11581 0.12675 0.13066 0.14486 0.15786 0.16736 0.18159 0.20135 0.20986 0.22187 0.23530 0.24083 0.25771 0.26326 0.26873 0.27360 0.28217 0.30580 0.31143 0.31494 0.33005 0.33154 0.34919 0.35412 0.36613 0.37091 0.37576 0.38598 0.39304 0.39622 0.41469 0.41914 0.43387 0.45347 0.46681 0.47138 0.49079 0.51221 0.52637 0.55702 0.58011 0.59061 0.60665 0.61225 0.63503 0.64761 0.65667 0.67396 0.70043 0.70692 0.75967 0.76338 0.76958 0.77826 0.78412 0.83854 0.88972 0.90146 0.91053 0.91801 0.94133 0.97455 0.97626 1.03389 1.05874 1.09547 1.11174 1.12821 1.16986 1.21709 1.23361 1.27040 1.30215 1.34965 1.42295 1.46939 1.49891 5.08161 5.09785 5.11279 7.30879 22.27092 22.39013 22.51531 22.54091 22.55193 22.61640 22.64066 22.64797 22.67201 22.76568 41.41661 41.43110 191.53764</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="158">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-88.28682 -18.75973 -18.75821 -9.96448 -9.96388 -9.96086 -9.95886 -9.93800 -9.92420 -9.92231 -9.92055 -9.91948 -9.91681 -7.87945 -5.89917 -5.89767 -5.89630 -0.96233 -0.86935 -0.81572 -0.78466 -0.72171 -0.69462 -0.68900 -0.65972 -0.58243 -0.56269 -0.54883 -0.53231 -0.48709 -0.48103 -0.44835 -0.42500 -0.41815 -0.41433 -0.41232 -0.38946 -0.38743 -0.38217 -0.37592 -0.36856 -0.33459 -0.32222 -0.31422 -0.28721 -0.24328 -0.24218 -0.24056 -0.23415 -0.23071 -0.22747 -0.08359 -0.07540 -0.05686 -0.05062 -0.03412 -0.00707 0.02360 0.06869 0.07812 0.08350 0.09389 0.10384 0.11137 0.11581 0.12675 0.13066 0.14486 0.15786 0.16736 0.18159 0.20135 0.20986 0.22187 0.23530 0.24083 0.25771 0.26326 0.26873 0.27360 0.28217 0.30580 0.31143 0.31494 0.33005 0.33154 0.34919 0.35412 0.36613 0.37091 0.37576 0.38598 0.39304 0.39622 0.41469 0.41914 0.43387 0.45347 0.46681 0.47138 0.49079 0.51221 0.52637 0.55702 0.58011 0.59061 0.60665 0.61225 0.63503 0.64761 0.65667 0.67396 0.70043 0.70692 0.75967 0.76338 0.76958 0.77826 0.78412 0.83854 0.88972 0.90146 0.91053 0.91801 0.94133 0.97455 0.97626 1.03389 1.05874 1.09547 1.11174 1.12821 1.16986 1.21709 1.23361 1.27040 1.30215 1.34965 1.42295 1.46939 1.49891 5.08161 5.09785 5.11279 7.30879 22.27092 22.39013 22.51531 22.54091 22.55193 22.61640 22.64066 22.64797 22.67201 22.76568 41.41661 41.43110 191.53764</array>
                        <matrix cols="158"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="158">0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00001 0.00001 0.00013 0.02343 0.00028 0.00215 -0.00312 0.00444 0.00824 -0.00310 0.01287 0.01263 -0.00109 0.00977 -0.00519 -0.00629 -0.00352 -0.00145 -0.00345 0.00352 -0.00296 -0.00059 0.00012 0.00075 -0.00117 -0.00116 -0.00083 -0.00077 -0.00062 0.00049 0.00026 0.00052 0.00016 -0.00014 0.00002 0.00020 -0.00011 -0.00034 0.01980 0.00640 0.00128 -0.00184 -0.00520 0.00019 0.00016 -0.00057 -0.00147 -0.00044 -0.00423 0.00048 -0.00035 -0.00025 -0.00065 0.00029 0.00171 0.00063 0.00046 0.00039 0.00334 0.00046 -0.00048 -0.00073 -0.00025 0.00178 -0.00129 0.00245 -0.00008 -0.00107 0.00144 -0.00216 0.00041 0.00022 -0.00030 0.00189 -0.00027 -0.00287 -0.00103 0.00502 0.00156 0.00001 -0.00274 0.00074 0.00698 0.00178 0.01002 0.00180 -0.00399 -0.00165 0.00086 0.00185 0.00157 0.00066 0.00169 0.00061 0.00012 -0.00084 -0.00035 0.00240 0.00613 -0.00153 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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0191 -2.9047 -3.6773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8667</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6470 -82.5908 -83.3287</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8760 9.7749 -3.2414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.1248 5.9313 5.1935 3.8760 9.7749 -3.2414</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">191.2600 -54.5532 -35.4394 23.5681 -15.8887 -32.8809 14.2490 -17.6050 -18.6661 27.6847</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3288.6244 -532.7812 -457.9349 115.5352 168.4612 143.2441 -87.5040 64.1983 -104.6345 -566.8037 -612.7443 -168.5105 -35.7119 47.0213 48.9249</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">-934.613333</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.575E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.115E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.2710107,4.4097979,3.8612128,2.881716,7.26737,-2.4098646</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H10O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.9746487 -1.1427946 -1.4467719</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.55171486"
                        y3="0.56523915"
                        z3="0.51631027">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000131564 -0.000359404 -0.000204461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000260135 0.000089471 0.000067219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029770 0.000133791 0.000039198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000278711 -0.000132581 0.000065605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000236100 0.000209724 0.000071585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000104191 0.000007259 -0.000198886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000167312 0.000001260 -0.000024078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000126526 0.000018892 0.000435229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000076659 0.000001616 0.000002245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000022202 0.000006892 0.000020700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021269 -0.000060457 -0.000062139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000030737 0.000007453 0.000002830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009597 0.000044629 0.000027735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000039191 -0.000004630 0.000066995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008140 -0.000002536 -0.000081724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000057926 -0.000034571 -0.000031571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000084597 0.000105470 -0.000043858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000031088 0.000013382 -0.000134475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020144 -0.000030816 -0.000021024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007492 -0.000010085 0.000011563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004565 -0.000004780 -0.000021888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001652 0.000001483 0.000015980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013836 -0.000001461 -0.000002781</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.10557211"
                        y3="0.07999351"
                        z3="0.64156152"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.01465576"
                        y3="1.81923111"
                        z3="1.42644683"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.37578451"
                        y3="-0.87529937"
                        z3="-0.54131852"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.32492136"
                        y3="-0.96052334"
                        z3="0.67242489"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98614491"
                        y3="0.06338192"
                        z3="-1.59731237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.04197431"
                        y3="-0.39879534"
                        z3="-0.1873064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04068705"
                        y3="0.83718309"
                        z3="-1.28135915"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16771897"
                        y3="-1.16063881"
                        z3="-0.58308616"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.23588123"
                        y3="0.81447063"
                        z3="0.52385855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.47556465"
                        y3="-0.72308779"
                        z3="-0.26987226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54235526"
                        y3="1.24704489"
                        z3="0.83874279"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.66537199"
                        y3="0.48254979"
                        z3="0.44219399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.30227052"
                        y3="-1.87986091"
                        z3="-1.00030339"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.00110906"
                        y3="-1.82738757"
                        z3="0.65071502"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.83589688"
                        y3="-0.8321477"
                        z3="1.64662242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.50186136"
                        y3="0.10298433"
                        z3="-2.58022767"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.5860106"
                        y3="1.59672483"
                        z3="-1.84106499"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.02482055"
                        y3="-2.10156396"
                        z3="-1.12946009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.372462"
                        y3="1.41617265"
                        z3="0.83971529"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.33983077"
                        y3="-1.32273986"
                        z3="-0.57612794"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.68379616"
                        y3="2.18189465"
                        z3="1.39213966"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67725208"
                        y3="0.82277611"
                        z3="0.68830674"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H10O2S)]</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="S"
                        id="a1"
                        x3="-2.55172"
                        y3="0.56524"
                        z3="0.51631"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.10557"
                        y3="0.07999"
                        z3="0.64156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.01466"
                        y3="1.81923"
                        z3="1.42645"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.37579"
                        y3="-0.8753"
                        z3="-0.54132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.32492"
                        y3="-0.96052"
                        z3="0.67243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.98615"
                        y3="0.06338"
                        z3="-1.59731"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.04197"
                        y3="-0.3988"
                        z3="-0.18731"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.04069"
                        y3="0.83718"
                        z3="-1.28136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.16772"
                        y3="-1.16064"
                        z3="-0.58309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.23588"
                        y3="0.81447"
                        z3="0.52386"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.47557"
                        y3="-0.72309"
                        z3="-0.26987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54236"
                        y3="1.24705"
                        z3="0.83874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.66537"
                        y3="0.48255"
                        z3="0.44219"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.30227"
                        y3="-1.87986"
                        z3="-1.0003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.00111"
                        y3="-1.82739"
                        z3="0.65072"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.8359"
                        y3="-0.83215"
                        z3="1.64662"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.50186"
                        y3="0.10298"
                        z3="-2.58023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.58601"
                        y3="1.59673"
                        z3="-1.84107"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.02482"
                        y3="-2.10156"
                        z3="-1.12946"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.37246"
                        y3="1.41617"
                        z3="0.83972"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.33983"
                        y3="-1.32274"
                        z3="-0.57613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6838"
                        y3="2.18189"
                        z3="1.39214"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67725"
                        y3="0.82278"
                        z3="0.68831"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
               </bondArray>
               <formula concise="C10H10O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.17079999999993</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/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/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-4105.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=000282950-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000396 0.000131 0.077524 0.025685</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">-1.561194e-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">860.8429907084</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">364</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="S"
                                 id="a1"
                                 x3="-2.551715"
                                 y3="0.565239"
                                 z3="0.51631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.105572"
                                 y3="0.079994"
                                 z3="0.641562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.014656"
                                 y3="1.819231"
                                 z3="1.426447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.375785"
                                 y3="-0.875299"
                                 z3="-0.541319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.324921"
                                 y3="-0.960523"
                                 z3="0.672425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.986145"
                                 y3="0.063382"
                                 z3="-1.597312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.041974"
                                 y3="-0.398795"
                                 z3="-0.187306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.040687"
                                 y3="0.837183"
                                 z3="-1.281359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.167719"
                                 y3="-1.160639"
                                 z3="-0.583086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.235881"
                                 y3="0.814471"
                                 z3="0.523859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.475565"
                                 y3="-0.723088"
                                 z3="-0.269872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542355"
                                 y3="1.247045"
                                 z3="0.838743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.665372"
                                 y3="0.48255"
                                 z3="0.442194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.302271"
                                 y3="-1.879861"
                                 z3="-1.000303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.001109"
                                 y3="-1.827388"
                                 z3="0.650715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.835897"
                                 y3="-0.832148"
                                 z3="1.646622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.501861"
                                 y3="0.102984"
                                 z3="-2.580228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.586011"
                                 y3="1.596725"
                                 z3="-1.841065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.024821"
                                 y3="-2.101564"
                                 z3="-1.12946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.372462"
                                 y3="1.416173"
                                 z3="0.839715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.339831"
                                 y3="-1.32274"
                                 z3="-0.576128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.683796"
                                 y3="2.181895"
                                 z3="1.39214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.677252"
                                 y3="0.822776"
                                 z3="0.688307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.632673 0.000000 1.639902 2.830710 0.000000 2.815742 4.027791 3.717323 0.000000 1.964012 2.969116 2.961641 1.543145 0.000000 2.677736 3.839747 3.644717 1.539085 2.512938 0.000000 3.786692 5.235789 4.106924 1.537017 2.580091 2.512965 0.000000 1.888575 2.921423 2.880505 2.500430 2.749789 1.345605 3.496769 0.000000 5.143966 6.510999 5.514536 2.559800 3.716839 3.531818 1.415751 4.710579 0.000000 3.795795 5.392998 3.519971 2.566592 3.119356 3.162420 1.419637 3.741019 2.448409 0.000000 6.213370 7.677844 6.283583 3.863903 4.897853 4.720963 2.456491 5.821219 1.414219 2.830244 0.000000 5.149599 6.752468 4.630242 3.863218 4.456102 4.448116 2.452083 5.066270 2.821151 1.411788 2.445676 0.000000 6.218079 7.783917 5.917617 4.375157 5.199855 5.096263 2.838178 5.971223 2.448312 2.453419 1.413021 1.415228 0.000000 3.652209 4.582778 4.743908 1.106894 2.165413 2.144830 2.159054 3.237810 2.606185 3.456647 4.017922 4.609938 4.837765 0.000000 2.458840 2.840238 3.728240 2.229147 1.099617 3.107859 3.464608 3.291567 4.398403 4.180145 5.662236 5.489131 6.122769 2.369528 0.000000 2.484819 3.540187 2.909942 2.236214 1.097581 3.368628 2.660355 3.579282 3.755158 2.874755 4.719486 4.048246 4.841539 2.896320 1.827581 0.000000 3.742209 4.833962 4.613838 2.264969 3.519691 1.096459 2.891589 2.143384 3.565386 3.627853 4.673335 4.718632 5.161873 2.543162 4.051305 4.341925 0.000000 2.573394 3.282221 3.324544 3.561649 3.800986 2.229378 4.458620 1.089749 5.637687 4.561978 6.677790 5.796877 6.747922 4.243701 4.275000 4.596334 2.668577 0.000000 5.546628 6.743696 6.182448 2.759084 3.971087 3.737886 2.180152 5.018731 1.097399 3.443712 2.178014 3.918526 3.440806 2.341194 4.410477 4.183510 3.653612 5.953444 0.000000 3.062595 4.677331 2.490992 2.778124 2.925368 3.100799 2.190235 3.264578 3.447792 1.098773 3.928978 2.176474 3.445712 3.834680 4.023711 2.676972 3.766287 3.996466 4.356881 0.000000 7.228505 8.647269 7.366260 4.736924 5.812014 5.597336 3.446842 6.773007 2.178163 3.925831 1.095596 3.440432 2.179667 4.694616 6.478220 5.654154 5.430570 7.621721 2.504399 5.024567 0.000000 5.548985 7.146809 4.712553 4.737693 5.144180 5.185883 3.442410 5.592547 3.916681 2.172606 3.439202 1.095536 2.180289 5.580165 6.210668 4.640846 5.499999 6.210226 5.014054 2.496752 4.347298 0.000000 7.235598 8.814301 6.805836 5.470706 6.261508 6.154250 3.933723 7.000750 3.442111 3.445308 2.179875 2.181839 1.095548 5.911962 7.185074 5.835405 6.166412 7.729923 4.346427 4.348133 2.513143 2.513255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H10O2S</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="S"
                                 id="a1"
                                 x3="2.345136"
                                 y3="0.317266"
                                 z3="-0.111541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.850606"
                                 y3="-0.124932"
                                 z3="-0.562812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.974618"
                                 y3="1.907652"
                                 z3="0.039013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.006798"
                                 y3="-1.22797"
                                 z3="-0.206661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.989209"
                                 y3="-0.594925"
                                 z3="-1.200905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.636127"
                                 y3="-1.280764"
                                 z3="1.190709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.353953"
                                 y3="-0.492409"
                                 z3="-0.125752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.773332"
                                 y3="-0.604091"
                                 z3="1.434699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.564795"
                                 y3="-1.205053"
                                 z3="-0.299965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.397002"
                                 y3="0.901543"
                                 z3="0.139604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.808363"
                                 y3="-0.536772"
                                 z3="-0.216584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.639593"
                                 y3="1.567052"
                                 z3="0.218425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.848011"
                                 y3="0.851637"
                                 z3="0.042984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.197434"
                                 y3="-2.272783"
                                 z3="-0.518493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.578719"
                                 y3="-1.327949"
                                 z3="-1.770386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.563488"
                                 y3="0.190161"
                                 z3="-1.838938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.109492"
                                 y3="-1.84492"
                                 z3="1.969559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.359361"
                                 y3="-0.459016"
                                 z3="2.341935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.538593"
                                 y3="-2.281951"
                                 z3="-0.50946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.466065"
                                 y3="1.469195"
                                 z3="0.275364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.739472"
                                 y3="-1.096511"
                                 z3="-0.358213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.66457"
                                 y3="2.643855"
                                 z3="0.418601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.809812"
                                 y3="1.37243"
                                 z3="0.105759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H10O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.17079999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,9,10,6,8,5,7,4,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,11.1,12.1/rA:23SO1O1CCC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;s1s4;s4;s4;s1s6;s7;s7;s9;s10;s11s12;s4;s5;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7275565 0.4069886 0.3702055</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= 5253 NPrTT= 26408 LenC2= 4891 LenP2D= 16641.</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= 158 RedAO= T EigKep= 9.92D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23.</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">-934.106265530857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-933.619711731547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.486553799311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.238876976472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.619165244925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.367619802536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128742826065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.591218675884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223598873348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.592108699264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890023380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.607992547433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015883848169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613197176246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005204628813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613370745451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173569205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613376446688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005701238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613377804594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001357905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613295871670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000081932924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296047691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613295962088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296187355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296211543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296213846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296214335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296214370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-934.613296214383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-934.613296214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.309178522930e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.916972946523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.190598807307e+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=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   402653184 MDV=   323661900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661900 LenY=   323636495</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=  12561 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652792 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=80912335.</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= 12561 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 3.89D+02 6.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 1.97D+02 3.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 9.00D-01 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 5.61D-04 2.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.45D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.42D-11 3.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.83D-15 8.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 340 with 72 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 130.83 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">181.542 2.784 125.882 1.096 4.731 85.065</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">361.147 9.315 309.361 -3.485 24.479 152.186</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">PT922.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-30T18:56:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-88.28681 -18.75973 -18.75822 -9.96447 -9.96388 -9.96086 -9.95886 -9.93800 -9.92420 -9.92231 -9.92055 -9.91948 -9.91681 -7.87945 -5.89917 -5.89766 -5.89630 -0.96233 -0.86935 -0.81572 -0.78466 -0.72171 -0.69462 -0.68900 -0.65972 -0.58243 -0.56269 -0.54883 -0.53231 -0.48709 -0.48103 -0.44835 -0.42500 -0.41815 -0.41433 -0.41232 -0.38946 -0.38743 -0.38217 -0.37592 -0.36857 -0.33459 -0.32222 -0.31422 -0.28721 -0.24328 -0.24218 -0.24056 -0.23415 -0.23071 -0.22747</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.08360 -0.07539 -0.05686 -0.05062 -0.03412 -0.00707 0.02361 0.06869 0.07813 0.08350 0.09389 0.10383 0.11137 0.11581 0.12676 0.13067 0.14486 0.15785 0.16735 0.18160 0.20135 0.20983 0.22187 0.23530 0.24082 0.25771 0.26328 0.26871 0.27362 0.28217 0.30581 0.31142 0.31494 0.33006 0.33154 0.34919 0.35413 0.36613 0.37090 0.37576 0.38600 0.39304 0.39622 0.41469 0.41912 0.43388 0.45342 0.46684 0.47140 0.49081 0.51223 0.52639 0.55701 0.58012 0.59060 0.60665 0.61226 0.63504 0.64762 0.65666 0.67397 0.70042 0.70690 0.75968 0.76339 0.76961 0.77825 0.78413 0.83855 0.88972 0.90149 0.91053 0.91804 0.94133 0.97457 0.97625 1.03389 1.05873 1.09547 1.11173 1.12820 1.16986 1.21709 1.23359 1.27040 1.30214 1.34966 1.42293 1.46939 1.49892 5.08161 5.09787 5.11279 7.30879 22.27093 22.39013 22.51531 22.54091 22.55194 22.61641 22.64066 22.64797 22.67201 22.76568 41.41661 41.43110 191.53764</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.912238 -0.546640 -0.553169 -0.315505 -0.673833 -0.076864 0.508143 -0.384099 -0.449599 -0.382155 -0.214613 -0.231534 -0.240250 0.256128 0.307347 0.304944 0.272633 0.292150 0.231199 0.283998 0.230787 0.234858 0.233833</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.912238 -0.546640 -0.553169 -0.059377 -0.061542 0.195769 0.508143 -0.091949 -0.218400 -0.098156 0.016175 0.003324 -0.006417</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">-2.14293239e+00 -1.59834151e+00 3.88791666e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81542027e+02 2.78385664e+00 1.25882091e+02 1.09610453e+00 4.73067734e+00 8.50649805e+01</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">-15.6408 -10.3258 0.0008 0.0013 0.0014 2.0652 42.9004 59.1917 85.0225</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">42.8402 59.0800 85.0188 147.7720 172.8636 226.6268 253.1774 271.7346 293.5483 342.5990 401.0705 405.0104 474.8077 531.2694 542.7158 568.2050 604.3007 615.4963 707.7746 715.1887 753.8157 773.4074 791.3073 807.3097 859.8413 869.1373 908.1870 926.2958 935.7780 949.0974 985.0600 989.3624 1005.6945 1013.6554 1028.7499 1085.5392 1093.0815 1122.3003 1175.0007 1186.1137 1199.1625 1201.5977 1238.8108 1256.9614 1288.6955 1343.6607 1384.0622 1415.1672 1444.3786 1484.5057 1593.7941 1606.6107 1613.2471 3005.7844 3070.1644 3101.6238 3117.0178 3134.5680 3143.1934 3148.0870 3165.8547 3170.0064 3230.3998</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.2709 6.4290 6.1432 5.7370 5.0362 5.3376 3.3628 4.9765 5.1476 5.8687 3.2912 2.9124 7.9584 4.1074 5.7649 4.1071 4.3104 6.2797 1.7692 1.8739 1.9365 2.5897 3.2508 8.6493 1.2494 2.4546 2.3370 1.4368 1.7440 3.3066 1.4186 5.2378 1.3680 1.7301 2.1082 1.6012 1.3646 1.2434 1.0610 1.3653 1.1250 1.5904 1.4758 1.4762 1.5422 1.2596 7.2403 1.1049 2.1152 2.1928 6.0181 6.1533 6.1965 1.0837 1.0567 1.0924 1.0879 1.0889 1.0912 1.0949 1.1011 1.1120 1.1046</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0046 0.0132 0.0262 0.0738 0.0887 0.1615 0.1270 0.2165 0.2613 0.4058 0.3119 0.2815 1.0571 0.6830 1.0004 0.7813 0.9274 1.4017 0.5222 0.5647 0.6483 0.9127 1.1993 3.3213 0.5442 1.0924 1.1357 0.7263 0.8998 1.7549 0.8110 3.0207 0.8152 1.0474 1.3145 1.1117 0.9606 0.9228 0.8630 1.1317 0.9531 1.3529 1.3344 1.3742 1.5090 1.3398 8.1718 1.3037 2.6000 2.8472 9.0068 9.3580 9.5016 5.7686 5.8685 6.1918 6.2274 6.3036 6.3518 6.3931 6.5025 6.5841 6.7915</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.4266 5.8944 0.2894 2.0971 1.7936 2.4652 4.2856 15.7447 8.6789 14.6336 0.2903 0.1282 11.7581 1.5747 40.9689 6.0975 5.5111 2.2218 52.4549 54.9813 29.5657 43.0491 8.6202 76.0318 0.4532 10.8732 22.0352 2.1944 6.0734 117.4419 0.3044 2.5111 0.9384 4.9276 4.3028 5.4563 1.6341 5.3642 0.1655 1.3615 0.6787 1.9685 12.7667 3.6325 4.2553 1.4006 0.2143 15.0253 13.2955 20.9342 1.8929 13.0445 0.3589 8.9533 2.0414 2.5491 7.7296 3.1213 3.1272 24.8386 29.1153 0.2087 5.9857</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">-0.02 0.01 0.04 0.01 0.08 0.07 -0.07 -0.01 0.09 0.00 -0.01 -0.11 0.04 0.02 -0.05 -0.03 -0.09 -0.10 0.02 0.01 -0.08 -0.05 -0.09 -0.03 0.00 -0.02 0.17 0.05 0.04 -0.25 0.00 -0.01 0.25 0.05 0.05 -0.18 0.03 0.02 0.07 -0.01 0.01 -0.17 0.08 0.03 -0.03 0.07 0.02 -0.06 -0.04 -0.15 -0.14 -0.08 -0.13 0.00 -0.03 -0.05 0.31 0.06 0.06 -0.42 -0.01 -0.04 0.44 0.08 0.07 -0.32 0.04 0.03 0.12 0.10 -0.01 0.02 0.04 -0.24 0.02 0.33 0.04 0.03 -0.01 0.13 -0.06 -0.02 0.21 -0.02 -0.05 0.11 -0.04 -0.05 0.05 -0.05 -0.02 0.04 0.00 -0.01 -0.04 0.04 -0.14 0.05 -0.08 -0.06 -0.13 0.09 -0.19 -0.04 -0.04 -0.14 -0.13 0.05 0.05 0.13 -0.09 -0.11 0.26 -0.17 -0.01 0.34 0.13 -0.11 0.14 -0.06 -0.04 0.00 0.01 0.06 -0.05 0.06 -0.17 0.12 -0.13 -0.02 -0.21 0.15 -0.26 -0.03 -0.06 -0.18 -0.20 0.09 -0.02 0.01 0.00 0.04 -0.07 0.29 -0.02 0.04 -0.26 0.01 -0.03 -0.13 0.09 -0.07 -0.08 -0.10 0.04 -0.07 0.02 -0.01 -0.14 -0.18 0.14 0.01 0.01 0.02 -0.13 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</module>
