<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280723</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.29657"
                        y3="1.26401"
                        z3="-0.60354"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.08098"
                        y3="-0.5773"
                        z3="1.7330"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.0810"
                        y3="-0.57771"
                        z3="-1.73286"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.29657"
                        y3="1.26418"
                        z3="0.60322"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.13981"
                        y3="0.57301"
                        z3="0.6404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.13982"
                        y3="0.57286"
                        z3="-0.64055"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00001"
                        y3="-0.20948"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.76925"
                        y3="1.72709"
                        z3="-1.53454"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.76925"
                        y3="1.72746"
                        z3="1.5341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02927"
                        y3="-0.19662"
                        z3="1.3983"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.86882"
                        y3="-1.75531"
                        z3="-0.59383"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.02926"
                        y3="-0.19699"
                        z3="-1.39825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8688"
                        y3="-1.75518"
                        z3="0.59426"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.78654"
                        y3="-1.04129"
                        z3="-0.38561"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78655"
                        y3="-1.04117"
                        z3="0.38586"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.42996"
                        y3="-0.89734"
                        z3="0.76929"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.42993"
                        y3="-0.89753"
                        z3="-0.76909"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.06314"
                        y3="1.42577"
                        z3="2.32524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.27089"
                        y3="2.54086"
                        z3="0.98056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.64065"
                        y3="2.17767"
                        z3="2.0363"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.06314"
                        y3="1.4252"
                        z3="-2.3256"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.27089"
                        y3="2.54063"
                        z3="-0.98119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.64065"
                        y3="2.17718"
                        z3="-2.03684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.44189"
                        y3="-2.45168"
                        z3="1.2408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.10361"
                        y3="-2.36151"
                        z3="0.07675"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25092"
                        y3="-0.7796"
                        z3="-1.92576"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.71152"
                        y3="0.19965"
                        z3="-2.17807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.44192"
                        y3="-2.45196"
                        z3="-1.2402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.10363"
                        y3="-2.36151"
                        z3="-0.07617"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.25093"
                        y3="-0.77911"
                        z3="1.92595"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.71152"
                        y3="0.20021"
                        z3="2.17801"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.40031"
                        y3="-1.79607"
                        z3="-0.92601"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.52366"
                        y3="-0.41339"
                        z3="0.16481"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.40032"
                        y3="-1.79582"
                        z3="0.92645"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.52367"
                        y3="-0.41341"
                        z3="-0.1647"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C11H20S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.37769999999983</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/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/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-26334.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=000280723.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">000280723</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 12 5 13 6 11 6 10 7 9 7 8 16 17 21 22 23 18 19 20 15 30 31 15 28 29 14 26 27 14 24 25 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8338 1.8174 1.8447 1.8179 1.8447 1.8179 1.8338 1.8174 1.5237 1.5063 1.5237 1.5063 1.1179 1.1179 1.1025 1.1029 1.1019 1.1025 1.1029 1.1019 1.5204 1.1061 1.1095 1.5205 1.1098 1.105 1.5204 1.1061 1.1095 1.5205 1.1098 1.105 1.1129 1.1138 1.1129 1.1138</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 6 6 1 1 1 2 2 7 3 3 3 4 4 7 5 5 5 6 6 16 6 6 6 21 21 22 5 5 5 18 18 19 4 4 4 15 15 30 3 3 3 15 15 28 1 1 1 14 14 26 2 2 2 14 14 24 12 12 12 13 13 32 10 10 10 11 11 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">12 13 11 10 2 7 9 7 9 9 4 7 8 7 8 8 6 16 17 16 17 17 21 22 23 22 23 23 18 19 20 19 20 20 15 30 31 30 31 31 15 28 29 28 29 29 14 26 27 26 27 27 14 24 25 24 25 25 13 32 33 32 33 33 11 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">104.3598 104.7222 104.7221 104.3599 108.3556 112.3518 105.596 108.0816 104.5981 117.3186 108.3555 108.0816 104.5981 112.3518 105.5961 117.3187 118.2049 108.3295 108.5132 108.513 108.3295 104.0406 111.9375 112.2491 112.8918 105.8176 106.9329 106.5437 111.9375 112.2491 112.8918 105.8176 106.9329 106.5437 110.8523 110.3819 105.5379 112.0618 111.1231 106.6074 111.1631 105.3971 110.4143 111.0026 111.9489 106.6241 110.8522 110.3819 105.538 112.0618 111.1232 106.6074 111.1631 105.3971 110.4143 111.0027 111.9489 106.624 112.9109 109.1413 110.225 109.1097 110.2223 104.9108 112.9109 109.1413 110.225 109.1097 110.2223 104.9109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">12 12 12 5 5 5 13 13 13 5 5 5 11 11 11 6 6 6 10 10 10 6 6 6 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 7 7 7 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 4 4 4 30 30 30 31 31 31 3 3 3 28 28 28 29 29 29 1 1 1 26 26 26 27 27 27 2 2 2 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 12 12 12 5 5 5 13 13 13 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">2 7 9 14 26 27 1 7 9 14 24 25 4 7 8 15 28 29 3 7 8 15 30 31 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 21 22 23 21 22 23 21 22 23 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-55.0982 64.2427 -166.7098 61.2724 -63.4987 -178.3187 54.4166 -67.5769 166.6964 -59.4629 -179.8111 65.4098 54.4168 -67.5766 166.6966 -59.4632 -179.8112 65.4096 -55.0982 64.2425 -166.7099 61.2723 -63.4989 -178.3189 76.7713 -159.3642 -47.0022 -163.7279 -39.8634 72.4986 -45.884 77.9805 -169.6575 -179.6171 -60.7843 59.6595 66.143 -175.0241 -54.5804 -53.5609 65.2719 -174.2843 -163.7283 72.4983 -39.8635 76.771 -47.0023 -159.3642 -45.8844 -169.6577 77.9804 66.1432 -175.0239 -54.5802 -179.617 -60.7842 59.6596 -53.5608 65.2721 -174.2842 -70.5751 167.8973 53.1795 53.2395 -68.2881 176.9941 172.3949 50.8673 -63.8505 69.6306 -168.8239 -54.1255 -173.3947 -51.8492 62.8492 -54.3749 67.1706 -178.131 -70.5754 167.8969 53.1792 53.2391 -68.2886 176.9937 172.3946 50.8669 -63.8508 69.6307 -168.8238 -54.1254 -173.3946 -51.849 62.8493 -54.3748 67.1708 -178.1308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 49826 LenC2= 9756 LenP2D= 29571.</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= 222 RedAO= T EigKep= 2.35D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 210</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="99">0.00453 0.00513 0.00683 0.00683 0.00685 0.00763 0.00768 0.00772 0.01203 0.02033 0.02785 0.03336 0.03415 0.03917 0.03944 0.04690 0.04727 0.04806 0.04838 0.04895 0.05176 0.05551 0.05575 0.05600 0.05762 0.05790 0.05858 0.05907 0.06011 0.06200 0.07329 0.08005 0.08418 0.08462 0.08630 0.08636 0.09349 0.09683 0.09969 0.11569 0.11608 0.11647 0.11670 0.12156 0.12274 0.12678 0.12762 0.13270 0.13389 0.13665 0.15392 0.16000 0.16000 0.16000 0.16037 0.16245 0.17055 0.17446 0.17948 0.18107 0.19981 0.20111 0.20897 0.22224 0.22735 0.23470 0.23768 0.24423 0.24441 0.24770 0.28429 0.29568 0.29667 0.29848 0.30016 0.30235 0.31684 0.31730 0.31774 0.32092 0.32201 0.32207 0.32299 0.32345 0.32626 0.32642 0.32657 0.32739 0.32996 0.33013 0.33138 0.33177 0.33313 0.33363 0.33408 0.33468 0.33470 0.33713 0.44525</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.97269604D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00283813 0.00000321 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000162 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">3.61403 3.57804 3.65114 3.58105 3.65114 3.58105 3.61404 3.57803 2.94071 2.90555 2.94071 2.90555 2.09083 2.09083 2.08644 2.08371 2.08575 2.08644 2.08371 2.08575 2.90679 2.08846 2.08556 2.90737 2.08549 2.08778 2.90680 2.08846 2.08556 2.90736 2.08549 2.08778 2.09941 2.08908 2.09941 2.08908 1.77594 1.76947 1.76949 1.77595 1.90749 1.98148 1.84165 1.87029 1.81935 2.03480 1.90749 1.87029 1.81934 1.98150 1.84166 2.03478 2.13252 1.85100 1.88496 1.88499 1.85098 1.84034 1.92714 1.94022 1.91873 1.86991 1.90450 1.90234 1.92714 1.94022 1.91873 1.86991 1.90451 1.90233 1.98536 1.90244 1.80069 1.94753 1.93539 1.88471 1.98086 1.80386 1.90271 1.93603 1.94689 1.88629 1.98537 1.90243 1.80068 1.94753 1.93539 1.88471 1.98085 1.80386 1.90270 1.93603 1.94689 1.88630 1.98859 1.88431 1.91235 1.88592 1.91265 1.87645 1.98858 1.88431 1.91235 1.88591 1.91266 1.87645 -0.98967 1.09706 -2.93699 1.04447 -1.14093 -3.14076 0.99321 -1.16087 2.95520 -1.04896 3.13583 1.13253 0.99316 -1.16095 2.95516 -1.04892 3.13587 1.13258 -0.98964 1.09711 -2.93695 1.04448 -1.14091 -3.14074 1.26654 -2.85015 -0.88429 -2.90885 -0.74235 1.22351 -0.87974 1.28676 -3.03057 3.13943 -1.07082 1.03717 1.13054 -3.07970 -0.97171 -0.92659 1.14635 -3.02885 -2.90870 1.22361 -0.74225 1.26667 -0.88421 -2.85007 -0.87962 -3.03049 1.28683 1.13051 -3.07974 -0.97174 3.13940 -1.07085 1.03715 -0.92661 1.14633 -3.02886 -1.17972 3.00862 0.96996 0.98143 -1.11341 3.13111 3.08326 0.98842 -1.05024 1.18494 -3.00430 -0.96457 -3.07647 -0.98252 1.05721 -0.97262 1.12133 -3.12213 -1.17970 3.00864 0.96998 0.98146 -1.11339 3.13113 3.08329 0.98844 -1.05023 1.18495 -3.00429 -0.96456 -3.07646 -0.98251 1.05722 -0.97260 1.12135 -3.12210</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">-0.00015 0.00004 0.00015 0.00001 0.00015 0.00001 -0.00015 0.00004 0.00016 0.00010 0.00016 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00009 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00021 -0.00010 -0.00003 -0.00003 -0.00009 0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">-0.00001 -0.00004 -0.00009 -0.00005 -0.00009 -0.00005 -0.00001 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00012 -0.00013 -0.00013 -0.00014 -0.00016 0.00010 -0.00002 0.00005 0.00016 -0.00014 -0.00002 0.00006 -0.00016 0.00010 0.00016 0.00003 0.00002 -0.00006 -0.00006 0.00003 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00006 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00006 0.00000 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00001 -0.00002 0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00001 -0.00002 0.00007 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00038 -0.00060 -0.00043 0.00014 0.00020 0.00021 0.00045 0.00074 0.00053 -0.00027 -0.00033 -0.00035 0.00045 0.00074 0.00054 -0.00027 -0.00033 -0.00035 -0.00039 -0.00061 -0.00044 0.00014 0.00020 0.00021 -0.00019 -0.00022 -0.00019 -0.00047 -0.00050 -0.00047 -0.00032 -0.00035 -0.00033 0.00001 0.00001 -0.00003 0.00010 0.00010 0.00006 0.00000 0.00000 -0.00005 -0.00048 -0.00048 -0.00051 -0.00020 -0.00020 -0.00023 -0.00033 -0.00033 -0.00036 0.00010 0.00010 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00005 0.00008 0.00011 0.00012 0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00004 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00005 0.00008 0.00011 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">-0.00072 0.00040 0.00081 0.00027 0.00080 0.00027 -0.00074 0.00040 0.00024 0.00019 0.00025 0.00019 -0.00006 -0.00007 0.00001 -0.00003 0.00010 0.00001 -0.00002 0.00010 -0.00018 -0.00001 0.00000 -0.00029 0.00003 0.00005 -0.00019 -0.00001 0.00000 -0.00030 0.00003 0.00005 -0.00003 0.00011 -0.00003 0.00011 0.00006 -0.00040 -0.00044 0.00002 -0.00005 0.00054 -0.00010 -0.00010 0.00001 -0.00033 -0.00006 -0.00010 0.00002 0.00048 -0.00010 -0.00027 0.00056 -0.00051 0.00026 0.00020 -0.00045 -0.00013 -0.00014 0.00007 0.00021 -0.00003 -0.00011 -0.00001 -0.00015 0.00007 0.00021 -0.00003 -0.00011 -0.00001 -0.00007 -0.00023 0.00001 0.00026 -0.00026 0.00029 0.00010 0.00017 -0.00008 -0.00043 0.00006 0.00020 -0.00006 -0.00023 0.00001 0.00026 -0.00027 0.00028 0.00010 0.00017 -0.00008 -0.00044 0.00006 0.00020 0.00029 -0.00019 0.00010 -0.00034 0.00004 0.00009 0.00029 -0.00019 0.00010 -0.00034 0.00004 0.00009 -0.00039 -0.00020 -0.00033 -0.00015 -0.00027 -0.00050 0.00041 -0.00016 0.00028 -0.00009 0.00028 0.00000 0.00049 0.00001 0.00036 -0.00013 0.00024 -0.00004 -0.00047 -0.00033 -0.00042 -0.00012 -0.00023 -0.00046 -0.00124 -0.00102 -0.00129 -0.00104 -0.00082 -0.00109 -0.00129 -0.00107 -0.00135 -0.00001 -0.00010 0.00008 0.00008 0.00000 0.00018 0.00038 0.00030 0.00048 -0.00143 -0.00134 -0.00106 -0.00158 -0.00149 -0.00121 -0.00163 -0.00154 -0.00126 0.00010 0.00002 0.00019 0.00000 -0.00009 0.00009 0.00035 0.00027 0.00045 0.00047 0.00085 0.00080 0.00032 0.00070 0.00064 0.00068 0.00106 0.00100 -0.00005 -0.00035 -0.00041 -0.00006 -0.00036 -0.00042 -0.00006 -0.00036 -0.00042 0.00046 0.00085 0.00079 0.00032 0.00070 0.00065 0.00067 0.00105 0.00100 -0.00004 -0.00034 -0.00040 -0.00006 -0.00036 -0.00042 -0.00006 -0.00036 -0.00042</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">-0.00073 0.00036 0.00072 0.00023 0.00071 0.00023 -0.00074 0.00036 0.00028 0.00023 0.00028 0.00023 -0.00004 -0.00004 -0.00001 -0.00003 0.00008 -0.00001 -0.00003 0.00008 -0.00014 0.00000 0.00001 -0.00027 0.00003 0.00006 -0.00015 0.00000 0.00001 -0.00027 0.00003 0.00006 -0.00003 0.00011 -0.00003 0.00011 -0.00008 -0.00053 -0.00056 -0.00011 -0.00019 0.00038 0.00000 -0.00012 0.00006 -0.00017 -0.00020 -0.00012 0.00008 0.00032 0.00000 -0.00011 0.00059 -0.00049 0.00021 0.00014 -0.00043 -0.00010 -0.00015 0.00009 0.00023 -0.00004 -0.00008 -0.00006 -0.00015 0.00008 0.00024 -0.00003 -0.00008 -0.00006 -0.00007 -0.00025 0.00002 0.00022 -0.00021 0.00028 0.00004 0.00018 -0.00011 -0.00036 0.00004 0.00023 -0.00006 -0.00024 0.00002 0.00022 -0.00021 0.00028 0.00004 0.00018 -0.00010 -0.00037 0.00005 0.00022 0.00026 -0.00017 0.00010 -0.00031 0.00002 0.00009 0.00026 -0.00017 0.00010 -0.00031 0.00001 0.00009 -0.00077 -0.00081 -0.00076 -0.00001 -0.00007 -0.00029 0.00086 0.00058 0.00081 -0.00036 -0.00005 -0.00035 0.00095 0.00075 0.00090 -0.00039 -0.00009 -0.00040 -0.00086 -0.00095 -0.00086 0.00002 -0.00003 -0.00025 -0.00143 -0.00124 -0.00149 -0.00151 -0.00132 -0.00157 -0.00161 -0.00142 -0.00167 0.00000 -0.00008 0.00005 0.00019 0.00010 0.00023 0.00038 0.00030 0.00043 -0.00191 -0.00182 -0.00157 -0.00177 -0.00169 -0.00144 -0.00196 -0.00187 -0.00162 0.00020 0.00012 0.00025 0.00001 -0.00007 0.00006 0.00035 0.00027 0.00040 0.00053 0.00088 0.00081 0.00033 0.00067 0.00061 0.00069 0.00103 0.00097 -0.00006 -0.00032 -0.00038 -0.00004 -0.00031 -0.00037 0.00002 -0.00024 -0.00030 0.00052 0.00087 0.00081 0.00033 0.00067 0.00061 0.00068 0.00103 0.00096 -0.00005 -0.00032 -0.00037 -0.00004 -0.00031 -0.00037 0.00002 -0.00025 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">3.61330 3.57840 3.65186 3.58128 3.65186 3.58128 3.61330 3.57839 2.94099 2.90578 2.94099 2.90578 2.09079 2.09078 2.08643 2.08368 2.08584 2.08643 2.08368 2.08584 2.90665 2.08847 2.08557 2.90709 2.08553 2.08784 2.90665 2.08847 2.08557 2.90709 2.08553 2.08783 2.09938 2.08918 2.09938 2.08918 1.77587 1.76894 1.76893 1.77584 1.90730 1.98186 1.84165 1.87017 1.81942 2.03463 1.90729 1.87017 1.81942 1.98181 1.84166 2.03467 2.13311 1.85051 1.88517 1.88513 1.85055 1.84024 1.92700 1.94031 1.91896 1.86987 1.90442 1.90227 1.92699 1.94030 1.91897 1.86988 1.90443 1.90227 1.98529 1.90219 1.80071 1.94775 1.93518 1.88499 1.98090 1.80404 1.90260 1.93566 1.94693 1.88652 1.98530 1.90219 1.80071 1.94775 1.93518 1.88498 1.98090 1.80404 1.90260 1.93566 1.94694 1.88652 1.98884 1.88414 1.91245 1.88561 1.91267 1.87654 1.98884 1.88414 1.91245 1.88560 1.91267 1.87654 -0.99044 1.09626 -2.93775 1.04445 -1.14100 -3.14105 0.99407 -1.16029 2.95601 -1.04932 3.13578 1.13218 0.99410 -1.16019 2.95605 -1.04931 3.13578 1.13218 -0.99050 1.09616 -2.93782 1.04450 -1.14094 -3.14099 1.26511 -2.85139 -0.88578 -2.91035 -0.74367 1.22194 -0.88135 1.28533 -3.03224 3.13943 -1.07090 1.03722 1.13073 -3.07961 -0.97148 -0.92621 1.14664 -3.02842 -2.91061 1.22179 -0.74383 1.26489 -0.88590 -2.85151 -0.88158 -3.03237 1.28521 1.13071 -3.07962 -0.97149 3.13941 -1.07092 1.03720 -0.92625 1.14660 -3.02846 -1.17918 3.00950 0.97077 0.98176 -1.11274 3.13172 3.08395 0.98945 -1.04928 1.18489 -3.00462 -0.96495 -3.07651 -0.98283 1.05684 -0.97259 1.12108 -3.12243 -1.17917 3.00951 0.97078 0.98178 -1.11272 3.13174 3.08397 0.98947 -1.04926 1.18490 -3.00461 -0.96493 -3.07650 -0.98282 1.05685 -0.97258 1.12110 -3.12241</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">0.000205 0.000038 0.008595 0.002839</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">-8.158844e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 12 5 13 6 11 6 10 7 9 7 8 16 17 21 22 23 18 19 20 15 30 31 15 28 29 14 26 27 14 24 25 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9125 1.8934 1.9321 1.895 1.9321 1.895 1.9125 1.8934 1.5562 1.5376 1.5562 1.5376 1.1064 1.1064 1.1041 1.1027 1.1037 1.1041 1.1027 1.1037 1.5382 1.1052 1.1036 1.5385 1.1036 1.1048 1.5382 1.1052 1.1036 1.5385 1.1036 1.1048 1.111 1.1055 1.111 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 6 6 1 1 1 2 2 7 3 3 3 4 4 7 5 5 5 6 6 16 6 6 6 21 21 22 5 5 5 18 18 19 4 4 4 15 15 30 3 3 3 15 15 28 1 1 1 14 14 26 2 2 2 14 14 24 12 12 12 13 13 32 10 10 10 11 11 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">12 13 11 10 2 7 9 7 9 9 4 7 8 7 8 8 6 16 17 16 17 17 21 22 23 22 23 23 18 19 20 19 20 20 15 30 31 30 31 31 15 28 29 28 29 29 14 26 27 26 27 27 14 24 25 24 25 25 13 32 33 32 33 33 11 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">101.754 101.3832 101.3844 101.7545 109.2909 113.5302 105.5189 107.1596 104.2412 116.5855 109.2911 107.1598 104.2406 113.5313 105.5192 116.5842 122.1843 106.0545 108.0005 108.0019 106.0534 105.4437 110.4172 111.1663 109.9354 107.1379 109.12 108.9959 110.4172 111.1662 109.9352 107.1381 109.1202 108.9957 113.7527 109.0015 103.1718 111.5851 110.8898 107.9858 113.4952 103.3534 109.017 110.9262 111.5485 108.0767 113.753 109.0013 103.1716 111.5852 110.8897 107.9857 113.4946 103.3537 109.0168 110.9264 111.5487 108.0769 113.9376 107.9629 109.5697 108.0551 109.587 107.5128 113.9373 107.963 109.5698 108.0548 109.5874 107.5128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-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 =    0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">12 12 12 5 5 5 13 13 13 5 5 5 11 11 11 6 6 6 10 10 10 6 6 6 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 7 7 7 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 7 7 7 4 4 4 30 30 30 31 31 31 3 3 3 28 28 28 29 29 29 1 1 1 26 26 26 27 27 27 2 2 2 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 12 12 12 5 5 5 13 13 13 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">2 7 9 14 26 27 1 7 9 14 24 25 4 7 8 15 28 29 3 7 8 15 30 31 6 16 17 6 16 17 6 16 17 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 17 21 22 23 21 22 23 21 22 23 11 34 35 11 34 35 11 34 35 10 34 35 10 34 35 10 34 35 13 32 33 13 32 33 13 32 33 12 32 33 12 32 33 12 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-56.7036 62.857 -168.2771 59.8435 -65.3707 -179.9521 56.9067 -66.5127 169.3207 -60.1007 179.6697 64.8894 56.9038 -66.5173 169.3179 -60.0985 179.672 64.892 -56.7022 62.8595 -168.2751 59.8446 -65.3694 -179.9511 72.5671 -163.3016 -50.6662 -166.6646 -42.5334 70.102 -50.4054 73.7258 -173.6388 179.8761 -61.3532 59.4257 64.7753 -176.454 -55.6751 -53.0898 65.6808 -173.5403 -166.6561 70.1077 -42.5279 72.5747 -50.6616 -163.2971 -50.3983 -173.6346 73.7299 64.7736 -176.4559 -55.6767 179.8745 -61.3551 59.4242 -53.0906 65.6799 -173.5409 -67.5929 172.3814 55.5746 56.232 -63.7937 179.3994 176.658 56.6323 -60.1746 67.8923 -172.1337 -55.2656 -176.2685 -56.2945 60.5737 -55.7268 64.2472 -178.8847 -67.5915 172.3823 55.5756 56.2334 -63.7927 179.4005 176.6593 56.6332 -60.1735 67.8928 -172.133 -55.2649 -176.2679 -56.2937 60.5744 -55.7257 64.2485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.29657"
                                 y3="1.26401"
                                 z3="-0.603537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.080976"
                                 y3="-0.577304"
                                 z3="1.732998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.080998"
                                 y3="-0.57771"
                                 z3="-1.732863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.296569"
                                 y3="1.264175"
                                 z3="0.603221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.139812"
                                 y3="0.573005"
                                 z3="0.640402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.13982"
                                 y3="0.572858"
                                 z3="-0.640553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.000007"
                                 y3="-0.209477"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.769247"
                                 y3="1.727093"
                                 z3="-1.534539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.769245"
                                 y3="1.727461"
                                 z3="1.534104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.02927"
                                 y3="-0.19662"
                                 z3="1.398297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.868817"
                                 y3="-1.755307"
                                 z3="-0.593832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.029263"
                                 y3="-0.196987"
                                 z3="-1.398251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.868796"
                                 y3="-1.755183"
                                 z3="0.594259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.786536"
                                 y3="-1.041287"
                                 z3="-0.385605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.786551"
                                 y3="-1.041167"
                                 z3="0.385861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.429956"
                                 y3="-0.897343"
                                 z3="0.769288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.429934"
                                 y3="-0.897533"
                                 z3="-0.769086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.063137"
                                 y3="1.425767"
                                 z3="2.325236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.270893"
                                 y3="2.540863"
                                 z3="0.980558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.640653"
                                 y3="2.177667"
                                 z3="2.036296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.063143"
                                 y3="1.425201"
                                 z3="-2.325598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.270889"
                                 y3="2.540628"
                                 z3="-0.981193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.640654"
                                 y3="2.177182"
                                 z3="-2.03684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.441893"
                                 y3="-2.451679"
                                 z3="1.2408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.103607"
                                 y3="-2.361508"
                                 z3="0.076746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.250918"
                                 y3="-0.779602"
                                 z3="-1.925764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.711515"
                                 y3="0.199649"
                                 z3="-2.178065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.441921"
                                 y3="-2.451958"
                                 z3="-1.2402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.103629"
                                 y3="-2.361508"
                                 z3="-0.076174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.250928"
                                 y3="-0.77911"
                                 z3="1.925954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.711518"
                                 y3="0.200214"
                                 z3="2.178013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.400309"
                                 y3="-1.79607"
                                 z3="-0.926009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.523658"
                                 y3="-0.413394"
                                 z3="0.164809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.400322"
                                 y3="-1.795816"
                                 z3="0.926454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.523673"
                                 y3="-0.413408"
                                 z3="-0.164703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C11H20S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.37769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.982669 0.000000 4.881640 5.416107 0.000000 4.749020 4.881633 2.982667 0.000000 1.833838 1.844659 4.162950 3.505398 0.000000 3.505401 4.162949 1.844658 1.833838 2.614874 0.000000 2.794586 2.732948 2.732946 2.794584 1.523666 1.523664 0.000000 3.237351 4.910276 2.659350 2.667775 3.115573 1.506252 2.587837 0.000000 2.667774 2.659349 4.910272 3.237343 1.506251 3.115569 2.587836 3.432714 0.000000 5.874126 5.135325 3.293723 1.817393 4.306736 2.884272 3.336433 4.172518 4.260193 0.000000 5.983109 5.594844 1.817907 3.298132 4.797236 2.900339 3.312449 4.173755 5.467475 2.534527 0.000000 1.817394 3.293723 5.135337 5.874127 2.884271 4.306741 3.336434 4.260204 4.172516 6.672818 6.153275 0.000000 3.298133 1.817907 5.594855 5.983109 2.900340 4.797243 3.312455 5.467484 4.173755 6.153274 5.859331 2.534526 0.000000 2.753523 2.759111 6.038043 6.580053 3.265544 5.190322 3.895962 5.453360 4.522753 7.095842 6.696783 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0016 -31.2430 0.0012 -0.0015 -51.7920 0.0069 -0.0002 0.0856 0.0042 -2.3580</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4123.6580 -1136.1841 -1197.7660 0.0150 175.4239 -0.0086 0.0001 140.4626 -0.0057 -892.1190 -898.5210 -380.4829 0.0003 -6.4302 0.0169</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="-2.39522"
                                 y3="1.424859"
                                 z3="-0.467549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.081769"
                                 y3="-0.700588"
                                 z3="1.816349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.081589"
                                 y3="-0.701132"
                                 z3="-1.816137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.395275"
                                 y3="1.424944"
                                 z3="0.467154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.152319"
                                 y3="0.596165"
                                 z3="0.726594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.152255"
                                 y3="0.595935"
                                 z3="-0.726653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.000017"
                                 y3="-0.1562"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.738246"
                                 y3="1.695635"
                                 z3="-1.718279">
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.738379"
                                 y3="1.696142"
                                 z3="1.717942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.109455"
                                 y3="-0.071777"
                                 z3="1.380822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.842893"
                                 y3="-1.824134"
                                 z3="-0.493129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.109292"
                                 y3="-0.072114"
                                 z3="-1.380892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.842874"
                                 y3="-1.823973"
                                 z3="0.493553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.802696"
                                 y3="-1.088365"
                                 z3="-0.457571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.802796"
                                 y3="-1.088246"
                                 z3="0.457698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.452079"
                                 y3="-0.826214"
                                 z3="0.755656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.45211"
                                 y3="-0.826466"
                                 z3="-0.755213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.015812"
                                 y3="1.30023"
                                 z3="2.452911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.246828"
                                 y3="2.53559"
                                 z3="1.198765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.62677"
                                 y3="2.074919"
                                 z3="2.25228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.015631"
                                 y3="1.299516"
                                 z3="-2.453091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.246721"
                                 y3="2.535224"
                                 z3="-1.199304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.626597"
                                 y3="2.074267"
                                 z3="-2.252784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.380247"
                                 y3="-2.585586"
                                 z3="1.084398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.031218"
                                 y3="-2.329339"
                                 z3="-0.059993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.30833"
                                 y3="-0.545293"
                                 z3="-1.977514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.832498"
                                 y3="0.381517"
                                 z3="-2.080316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.38023"
                                 y3="-2.585878"
                                 z3="-1.083837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.031325"
                                 y3="-2.329395"
                                 z3="0.060643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.308556"
                                 y3="-0.544821"
                                 z3="1.977633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.832714"
                                 y3="0.382046"
                                 z3="2.080066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.302364"
                                 y3="-1.847049"
                                 z3="-1.09707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.58847"
                                 y3="-0.578926"
                                 z3="0.129917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.302552"
                                 y3="-1.846751"
                                 z3="1.097343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.588495"
                                 y3="-0.578938"
                                 z3="-0.130003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C11H20S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.37769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.135597 0.000000 5.136180 5.525261 0.000000 4.880831 5.136355 3.135605 0.000000 1.912463 1.932101 4.313539 3.652343 0.000000 3.652236 4.313554 1.932103 1.912467 2.724516 0.000000 2.907825 2.815808 2.815811 2.907846 1.556159 1.556156 0.000000 3.384708 5.117418 2.749298 2.755928 3.280316 1.537552 2.631955 0.000000 2.755918 2.749309 5.117506 3.384939 1.537552 3.280396 2.631976 3.740059 0.000000 5.996485 5.247275 3.416598 1.893414 4.363127 2.952613 3.403279 4.283784 4.247943 0.000000 6.163962 5.554128 1.895011 3.417457 4.827762 2.961338 3.332780 4.280106 5.486956 2.579438 0.000000 1.893416 3.416597 5.246937 5.996392 2.952598 4.362923 3.403209 4.247624 4.283775 6.804401 6.267870 0.000000 3.417458 1.895010 5.553898 6.163957 2.961309 4.827620 3.332685 5.486735 4.280098 6.267987 5.770744 2.579444 0.000000 2.880518 2.877963 6.051485 6.751791 3.356246 5.240307 3.941925 5.473590 4.677219 7.224332 6.686290 1.538212 1.538511 0.000000 6.751828 6.051803 2.877974 2.880508 5.240487 3.356266 3.942015 4.677215 5.473875 1.538209 1.538511 7.224258 6.686368 7.660368 0.000000 3.830231 2.749771 3.047141 2.987801 2.144318 2.170252 1.106417 3.544287 2.950503 2.832253 2.875986 4.221003 3.452671 4.432128 3.374129 0.000000 2.987790 3.047059 2.749709 3.830226 2.170236 2.144301 1.106417 2.950497 3.544291 4.221012 3.452690 2.832161 2.875794 3.373961 4.432145 1.760762 0.000000 3.769111 2.945618 5.160360 3.126040 2.183467 3.459775 2.852660 4.257203 1.104096 3.577580 5.158779 5.113804 4.646720 5.340111 4.926202 2.760681 3.873662 0.000000 2.936991 3.771110 4.998753 2.957955 2.191856 3.070331 2.956928 3.191401 1.102652 4.253957 5.605004 4.652790 5.122751 5.340477 5.484599 3.462159 3.894046 1.775490 0.000000 2.900097 2.846138 6.165258 4.448144 2.177047 4.334099 3.563212 4.637078 1.103733 5.272530 6.535883 4.472981 4.446728 4.699395 6.535008 3.870151 4.340838 1.798772 1.796204 0.000000 3.125746 5.160196 2.945588 3.769121 3.459654 2.183467 2.852640 1.104097 4.257154 5.113813 4.646725 3.577167 5.158483 4.925819 5.340105 3.873664 2.760683 4.906103 3.864301 5.043733 0.000000 2.957740 4.998651 3.771104 2.937020 3.070236 2.191856 2.956897 1.102652 3.191364 4.652822 5.122772 4.253706 5.604816 5.484373 5.340492 3.894009 3.462159 3.864299 2.448331 3.954147 1.775489 0.000000 4.447899 6.165197 2.846142 2.900095 4.334034 2.177049 3.563200 1.103733 4.637107 4.472971 4.446717 5.272171 6.535657 6.534696 4.699367 4.340852 3.870141 5.043829 3.954204 5.556977 1.798770 1.796207 0.000000 4.411631 2.403126 6.464977 7.058470 3.900670 5.826281 4.301575 6.568549 5.070901 6.965870 6.464973 3.531092 1.103595 2.190389 7.364163 4.229679 3.879776 5.319006 6.004818 5.114581 6.256183 6.677791 7.610486 0.000000 3.793758 2.485165 4.759231 5.828068 3.154324 4.374490 2.975219 5.159482 4.586610 5.796469 4.919329 2.828795 1.104805 2.199141 5.986990 3.015201 2.288131 4.852868 5.332548 4.990759 4.804695 5.490994 6.130228 1.787504 0.000000 2.483756 3.803793 4.395647 5.655275 3.154598 3.852623 3.064425 3.790855 4.598388 6.391794 5.511255 1.105168 2.833184 2.199610 6.600827 3.894739 2.240230 5.318859 4.881637 5.022070 3.005043 4.077190 4.735136 3.832376 2.633723 0.000000 2.399030 4.406813 6.018168 6.809074 3.886923 5.169733 4.393771 4.769661 5.072334 7.770177 7.207281 1.103631 3.531054 2.189690 8.179207 5.278158 3.826505 5.996771 5.315019 5.148226 3.973635 4.696239 5.718117 4.361610 3.830803 1.786794 0.000000 7.058445 6.465202 2.403123 4.411622 5.826410 3.900690 4.301668 5.070893 6.568760 3.531086 1.103595 6.965712 6.464958 7.364047 2.190387 3.879977 4.229699 6.256479 6.677968 7.610700 5.318991 6.004823 5.114550 7.099668 5.513424 6.109203 7.862687 0.000000 5.828182 4.759523 2.485169 3.793781 4.374698 3.154386 2.975364 4.586663 5.159734 2.828794 1.104805 5.796489 4.919419 5.987028 2.199139 2.288365 3.015272 4.804987 5.491210 6.130491 4.852924 5.332616 4.990790 5.513513 4.064334 5.115633 6.805671 1.787501 0.000000 5.655445 4.396047 3.803766 2.483756 3.852869 3.154602 3.064495 4.598400 3.791197 1.105167 2.833164 6.391886 5.511438 6.600989 2.199606 2.240293 3.894746 3.005460 4.077445 4.735532 5.318872 4.881677 5.022063 6.109424 5.115668 6.079376 7.418732 3.832362 2.633707 0.000000 6.809182 6.018534 4.406825 2.399032 5.169940 3.886937 4.393830 5.072344 4.769998 1.103631 3.531049 7.770195 7.207428 8.179315 2.189687 3.826571 5.278165 3.974069 4.696499 5.718517 5.996782 5.315053 5.148219 7.862887 6.805671 7.418647 8.721482 4.361605 3.830794 1.786794 0.000000 3.839125 3.838415 6.525722 7.616503 4.383815 5.988176 4.751102 6.192274 5.760251 8.014151 7.170772 2.157399 2.158872 1.110959 8.287745 5.203790 3.997864 6.393924 6.397325 5.810231 5.512236 6.317353 7.201735 2.480834 2.542880 2.538883 2.480737 7.718050 6.456669 7.406339 9.013465 0.000000 3.030259 3.023641 6.949227 7.273371 3.680217 5.921988 4.609713 6.079750 4.745625 7.815371 7.560680 2.174252 2.174736 1.105491 8.413097 5.085257 4.237241 5.462301 5.449083 4.507659 5.603412 5.902867 7.165456 2.529332 3.104762 3.105067 2.525683 8.306698 6.847673 7.140321 8.697292 1.787594 0.000000 7.616591 6.526118 3.838421 3.839118 5.988397 4.383838 4.751208 5.760252 6.192594 2.157399 2.158869 8.014138 7.170927 8.287819 1.110959 3.998047 5.203820 5.512651 6.317599 7.202099 6.393924 6.397347 5.810204 7.718254 6.456699 7.406233 9.013419 2.480833 2.542865 2.538887 2.480731 8.880317 9.032915 0.000000 7.273336 6.949497 3.023666 3.030240 5.922125 3.680226 4.609781 4.745600 6.080007 2.174250 2.174741 7.815211 7.560700 8.413020 1.105491 4.237390 5.085259 5.603781 5.903072 7.165734 5.462272 5.449074 4.507609 8.306760 6.847584 7.140071 8.697086 2.529331 3.104765 3.105063 2.525689 9.032758 9.180646 1.787594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6231373 0.2488430 0.2486881</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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 49826 LenC2= 9690 LenP2D= 29169.</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= 222 RedAO= T EigKep= 2.73D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</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">-2022.12613456278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.20918885469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083054291913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.43828088986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229092035171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.44608372585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007802835989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45898754603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012903820179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45943956300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452016967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45948418822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044625220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45948503200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000843781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908028561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000404746392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908167693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001391329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908166061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908170725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908171020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908171081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908171080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45908171078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-2022.45908171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.016859643436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.116174689919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.410432689206e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 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">1.50552140e-06 -1.21479537e+00 1.48671981e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007803075 0.043248295 -0.015727827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466372 -0.005094493 0.047298359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465814 -0.005105856 -0.047297768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007802556 0.043252447 0.015717378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622690 -0.008352325 -0.001800105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000621233 -0.008351531 0.001801532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000651 -0.015375035 0.000002235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009029325 0.018772329 -0.015039571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009029995 0.018775706 0.015035372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007009714 -0.011618352 0.013120343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006839048 -0.016987369 0.007738696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007009017 -0.011620663 -0.013117743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006839124 -0.016989183 -0.007735696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021215510 -0.011126259 -0.006631543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021214372 -0.011124405 0.006636685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002699780 0.005348756 -0.003056765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002699679 0.005349098 0.003055150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751361 -0.002579073 -0.000673584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111743 -0.001357257 -0.000397344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094986 -0.003067612 -0.002003955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000751317 -0.002579432 0.000673933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111515 -0.001357293 0.000397237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005094406 -0.003067355 0.002004960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002138381 0.003788787 -0.000690473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605483 -0.000471781 -0.001932659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000792997 -0.001692302 0.000248111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435419 0.000646852 0.003650023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002138561 0.003788830 0.000689595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000605021 -0.000471773 0.001932954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793233 -0.001691595 -0.000247598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435154 0.000645946 -0.003649991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816701 -0.000879323 -0.000745596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005287631 -0.000889343 -0.001224942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816466 -0.000879195 0.000745716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005287200 -0.000888241 0.001224880</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047298359</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011417478</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48616787571</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48627298821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105112494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48627173890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001249304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48627445572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002716817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613588628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000138569439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613709202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001205734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613703121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613715814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613716076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613716139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613716142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48613716138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-2022.48613716</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.015706644591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.024372097585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.365301274485e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-88.071959 -88.071958 -88.071274 -88.071273 -9.971605 -9.971598 -9.929438 -9.929437 -9.929080 -9.929080 -9.914241 -9.911841 -9.911841 -9.890307 -9.890305 -7.673025 -7.673022 -7.672170 -7.672150 -5.696341 -5.696339 -5.695379 -5.695379 -5.691977 -5.691975 -5.691285 -5.691284 -5.681781 -5.681779 -5.680959 -5.680958 -0.781323 -0.761644 -0.730029 -0.710674 -0.687029 -0.686799 -0.634910 -0.626179 -0.621321 -0.571292 -0.571213 -0.542329 -0.532587 -0.493041 -0.461381 -0.433296 -0.431989 -0.412457 -0.409311 -0.400375 -0.395162 -0.385762 -0.383861 -0.381809 -0.377067 -0.366628 -0.337357 -0.336280 -0.327370 -0.322004 -0.320732 -0.316985 -0.311213 -0.308854 -0.306448 -0.290700 -0.274286 -0.272426 -0.256988 -0.254000 -0.201181 -0.195223 -0.177826 -0.177258 -0.027023 -0.006206 0.008150 0.009576 0.019244 0.026285 0.026479 0.030564 0.072481 0.083054 0.094956 0.095089 0.101733 0.105614 0.118685 0.120075 0.130153 0.144257 0.144422 0.145360 0.155646 0.164356 0.170016 0.172227 0.178006 0.186597 0.186801 0.193010 0.194798 0.195410 0.204772 0.208575 0.227835 0.232917 0.240978 0.241247 0.260428 0.267658 0.276956 0.277852 0.278476 0.293768 0.298256 0.300346 0.305141 0.305500 0.312094 0.322973 0.333259 0.336734 0.344854 0.348524 0.364288 0.376123 0.411347 0.412187 0.421983 0.428386 0.440624 0.444090 0.447703 0.475973 0.486625 0.495152 0.507932 0.508373 0.526341 0.537980 0.542800 0.567186 0.585882 0.613552 0.629968 0.640867 0.648712 0.671423 0.696929 0.726561 0.746534 0.749533 0.769274 0.780595 0.833324 0.874221 0.879739 0.889390 0.921874 0.925705 0.935679 0.947826 0.968780 0.971126 0.982853 0.990462 1.000392 1.016289 1.071239 1.080003 1.090500 1.098602 1.099516 1.106516 1.115520 1.132557 1.142495 1.147296 1.175166 1.188783 1.226902 1.250280 1.269587 1.313709 1.319921 1.325165 1.379259 1.379878 5.152911 5.163115 5.167626 5.169515 5.181118 5.184294 5.217689 5.219302 5.271214 5.273240 5.278179 5.301494 7.377578 7.466919 7.516782 7.532588 22.461098 22.475008 22.499751 22.561816 22.589339 22.591713 22.638958 22.642932 22.646828 22.648472 22.672796 191.604542 191.715461 191.764867 191.783593</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">121.096072 121.096077 121.096059 121.096234 15.961164 15.962087 15.957785 15.957835 15.957910 15.957909 15.956722 15.958262 15.958335 15.955948 15.955955 18.392689 18.392659 18.392906 18.392880 17.452703 17.452737 17.453161 17.453176 17.459793 17.459823 17.459840 17.459859 17.472987 17.473040 17.473336 17.473343 1.479825 1.557302 1.392049 1.469265 1.853558 1.856451 1.401468 1.695496 1.937010 1.953798 1.954983 1.437690 1.376245 1.624216 1.459256 1.003522 0.986367 1.102668 1.097102 1.224549 1.280291 1.064317 1.164964 1.168399 1.147966 1.226792 1.253051 1.209370 1.169533 1.295554 1.299505 1.164960 1.368495 1.505032 1.468143 1.522241 1.689887 1.714274 1.797184 1.793248 1.825049 1.839522 1.992159 1.991281 2.046315 1.984903 2.094203 2.120369 1.901504 1.919255 2.027068 2.124817 1.255507 1.060648 1.175106 1.002774 1.204111 1.162134 1.218917 1.212116 1.238421 1.079737 1.253485 1.291300 1.142899 1.357430 1.578908 1.185530 1.159177 1.271541 1.418784 1.329549 1.373196 1.310994 1.164615 1.383744 1.473082 1.413206 1.385235 1.240951 1.292738 1.352222 1.147084 1.405761 1.316641 1.431736 1.545252 1.427306 1.527354 1.577108 1.499867 1.571975 1.496561 2.017106 1.950991 1.694034 1.971834 1.584544 2.444153 2.420900 2.530179 2.392976 2.213221 2.174552 2.167081 2.116942 2.147134 2.125706 2.390000 2.103878 2.169363 2.089372 2.512505 2.401060 2.526311 2.653261 2.445725 2.612413 2.602899 2.482983 2.611980 2.559007 2.646052 2.431392 2.267662 2.465385 2.633795 2.951769 2.787791 2.846252 3.124321 3.211962 3.225487 3.107213 3.038448 3.161101 3.125164 2.981516 3.045045 2.849204 3.167491 2.736883 2.754660 2.702882 2.626567 2.623488 2.643034 2.747880 2.744475 2.810417 2.832207 2.724118 2.745545 2.818632 2.934408 2.839813 3.129262 2.808841 2.806323 3.034952 13.862040 13.891048 13.870019 13.903010 13.885999 13.867640 13.843276 13.852614 13.882260 13.879883 13.873139 13.863314 29.682790 29.759215 29.749640 29.757087 57.416525 57.412086 57.414688 57.407249 57.397117 57.397180 57.382781 57.376177 57.375872 57.382643 57.385423 495.125184 495.248213 495.302269 495.322679</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.015706644591D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2033.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T13:10:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S S S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.302203 0.292446 0.292447 0.302204 -0.619935 -0.619935 -0.148073 -0.673428 -0.673429 -0.700586 -0.698758 -0.700586 -0.698758 -0.307402 -0.307403 0.253001 0.253001 0.244588 0.233210 0.256614 0.244588 0.233210 0.256613 0.265396 0.250185 0.248404 0.269945 0.265396 0.250185 0.248404 0.269945 0.210381 0.247772 0.210381 0.247772</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="70">-9.97160 -9.92944 -9.92944 -9.92908 -9.92908 -9.91424 -9.91184 -9.91184 -9.89031 -9.89031 -7.67303 -7.67302 -7.67217 -7.67215 -5.69634 -5.69634 -5.69538 -5.69538 -5.69198 -5.69197 -5.69128 -5.69128 -5.68178 -5.68178 -5.68096 -5.68096 -0.78132 -0.76164 -0.73003 -0.71067 -0.68703 -0.68680 -0.63491 -0.62618 -0.62132 -0.57129 -0.57121 -0.54233 -0.53259 -0.49304 -0.46138 -0.43330 -0.43199 -0.41246 -0.40931 -0.40037 -0.39516 -0.38576 -0.38386 -0.38181 -0.37707 -0.36663 -0.33736 -0.33628 -0.32737 -0.32200 -0.32073 -0.31698 -0.31121 -0.30885 -0.30645 -0.29070 -0.27429 -0.27243 -0.25699 -0.25400 -0.20118 -0.19522 -0.17783 -0.17726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02702 -0.00621 0.00815 0.00958 0.01924 0.02628 0.02648 0.03056 0.07248 0.08305 0.09496 0.09509 0.10173 0.10561 0.11869 0.12007 0.13015 0.14426 0.14442 0.14536 0.15565 0.16436 0.17002 0.17223 0.17801 0.18660 0.18680 0.19301 0.19480 0.19541 0.20477 0.20858 0.22783 0.23292 0.24098 0.24125 0.26043 0.26766 0.27696 0.27785 0.27848 0.29377 0.29826 0.30035 0.30514 0.30550 0.31209 0.32297 0.33326 0.33673 0.34485 0.34852 0.36429 0.37612 0.41135 0.41219 0.42198 0.42839 0.44062 0.44409 0.44770 0.47597 0.48663 0.49515 0.50793 0.50837 0.52634 0.53798 0.54280 0.56719 0.58588 0.61355 0.62997 0.64087 0.64871 0.67142 0.69693 0.72656 0.74653 0.74953 0.76927 0.78060 0.83332 0.87422 0.87974 0.88939 0.92187 0.92570 0.93568 0.94783 0.96878 0.97113 0.98285 0.99046 1.00039 1.01629 1.07124 1.08000 1.09050 1.09860 1.09952 1.10652 1.11552 1.13256 1.14250 1.14730 1.17517 1.18878 1.22690 1.25028 1.26959 1.31371 1.31992 1.32517 1.37926 1.37988 5.15291 5.16311 5.16763 5.16951 5.18112 5.18429 5.21769 5.21930 5.27121 5.27324 5.27818 5.30149 7.37758 7.46692 7.51678 7.53259 22.46110 22.47501 22.49975 22.56182 22.58934 22.59171 22.63896 22.64293 22.64683 22.64847 22.67280 191.60454 191.71546 191.76487 191.78359</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-88.07196 -88.07196 -88.07127 -88.07127 -9.97160 -9.97160 -9.92944 -9.92944 -9.92908 -9.92908 -9.91424 -9.91184 -9.91184 -9.89031 -9.89031 -7.67303 -7.67302 -7.67217 -7.67215 -5.69634 -5.69634 -5.69538 -5.69538 -5.69198 -5.69197 -5.69128 -5.69128 -5.68178 -5.68178 -5.68096 -5.68096 -0.78132 -0.76164 -0.73003 -0.71067 -0.68703 -0.68680 -0.63491 -0.62618 -0.62132 -0.57129 -0.57121 -0.54233 -0.53259 -0.49304 -0.46138 -0.43330 -0.43199 -0.41246 -0.40931 -0.40037 -0.39516 -0.38576 -0.38386 -0.38181 -0.37707 -0.36663 -0.33736 -0.33628 -0.32737 -0.32200 -0.32073 -0.31698 -0.31121 -0.30885 -0.30645 -0.29070 -0.27429 -0.27243 -0.25699 -0.25400 -0.20118 -0.19522 -0.17783 -0.17726 -0.02702 -0.00621 0.00815 0.00958 0.01924 0.02628 0.02648 0.03056 0.07248 0.08305 0.09496 0.09509 0.10173 0.10561 0.11869 0.12007 0.13015 0.14426 0.14442 0.14536 0.15565 0.16436 0.17002 0.17223 0.17801 0.18660 0.18680 0.19301 0.19480 0.19541 0.20477 0.20858 0.22783 0.23292 0.24098 0.24125 0.26043 0.26766 0.27696 0.27785 0.27848 0.29377 0.29826 0.30035 0.30514 0.30550 0.31209 0.32297 0.33326 0.33673 0.34485 0.34852 0.36429 0.37612 0.41135 0.41219 0.42198 0.42839 0.44062 0.44409 0.44770 0.47597 0.48663 0.49515 0.50793 0.50837 0.52634 0.53798 0.54280 0.56719 0.58588 0.61355 0.62997 0.64087 0.64871 0.67142 0.69693 0.72656 0.74653 0.74953 0.76927 0.78060 0.83332 0.87422 0.87974 0.88939 0.92187 0.92570 0.93568 0.94783 0.96878 0.97113 0.98285 0.99046 1.00039 1.01629 1.07124 1.08000 1.09050 1.09860 1.09952 1.10652 1.11552 1.13256 1.14250 1.14730 1.17517 1.18878 1.22690 1.25028 1.26959 1.31371 1.31992 1.32517 1.37926 1.37988 5.15291 5.16311 5.16763 5.16951 5.18112 5.18429 5.21769 5.21930 5.27121 5.27324 5.27818 5.30149 7.37758 7.46692 7.51678 7.53259 22.46110 22.47501 22.49975 22.56182 22.58934 22.59171 22.63896 22.64293 22.64683 22.64847 22.67280 191.60454 191.71546 191.76487 191.78359</array>
                        <matrix cols="222"
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                               size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">0.74106 1.22732 0.97831 1.00763 1.07174 0.86719 1.80081 1.79413 1.79978 0.21092 0.21226 0.21095 0.72553 0.63634 0.71372 0.66600 0.52888 0.58716 0.74107 1.22731 0.97834 1.00793 1.06960 0.87393 1.80460 1.79596 1.79397 0.21048 0.21173 0.21256 0.77251 0.66257 0.63085 0.76381 0.50213 0.53089 0.74107 1.22731 0.97834 1.00793 1.06960 0.87393 1.80460 1.79596 1.79397 0.21048 0.21173 0.21256 0.77250 0.66258 0.63085 0.76381 0.50215 0.53089 0.74106 1.22732 0.97831 1.00763 1.07174 0.86719 1.80081 1.79413 1.79979 0.21092 0.21226 0.21095 0.72550 0.63636 0.71374 0.66594 0.52892 0.58719 1.17464 0.81390 0.69888 0.85581 0.81249 0.83048 0.81893 0.18791 0.15810 0.16046 1.17464 0.81390 0.69888 0.85582 0.81249 0.83044 0.81897 0.18791 0.15812 0.16044 1.17433 0.81407 0.72050 0.57924 0.84206 0.88161 0.91967 -0.05073 0.15180 0.11435 1.17424 0.81428 0.72367 0.69612 0.93616 0.88417 0.89051 0.18562 0.16715 0.18232 1.17424 0.81428 0.72367 0.69612 0.93617 0.88415 0.89054 0.18563 0.16712 0.18236 1.17436 0.81422 0.71697 0.77631 0.91005 0.84019 0.88164 0.23444 0.13886 0.17629 1.17435 0.81423 0.71666 0.77413 0.89930 0.86870 0.86322 0.21072 0.18258 0.15675 1.17436 0.81422 0.71697 0.77631 0.91006 0.84017 0.88166 0.23443 0.13886 0.17629 1.17435 0.81423 0.71666 0.77413 0.89932 0.86867 0.86323 0.21073 0.18258 0.15674 1.17430 0.81429 0.72569 0.57854 0.88016 0.88820 0.88704 0.13183 0.10745 0.10094 1.17430 0.81429 0.72569 0.57854 0.88016 0.88818 0.88706 0.13183 0.10740 0.10100 0.51048 0.24426 0.51048 0.24427 0.50635 0.26092 0.50695 0.25586 0.50711 0.24464 0.50635 0.26092 0.50695 0.25585 0.50711 0.24464 0.50991 0.23317 0.51112 0.24283 0.51070 0.24516 0.50979 0.22922 0.50991 0.23317 0.51112 0.24283 0.51071 0.24516 0.50979 0.22922 0.51012 0.28149 0.50842 0.24980 0.51012 0.28149 0.50842 0.24980</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S S S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.220269 0.209744 0.209736 0.220272 -0.511597 -0.511607 -0.146915 -0.654254 -0.654257 -0.663315 -0.660640 -0.663314 -0.660641 -0.288444 -0.288443 0.245251 0.245245 0.232732 0.237192 0.248251 0.232733 0.237192 0.248251 0.256922 0.246052 0.244139 0.260990 0.256923 0.246052 0.244139 0.260990 0.208391 0.241783 0.208391 0.241783</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">8.06984850e-05 -1.20644530e+00 1.53235161e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0002 -3.0665 0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.7850 -120.9651 -125.8650</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0012 11.6290 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0867 -0.0934 -4.9933 0.0012 11.6290 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0115 -38.3608 -0.0008 0.0001 -54.0676 0.0056 0.0017 0.6711 0.0056 -3.3999</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4225.3115 -1239.7903 -1275.2106 0.0446 215.6601 0.0169 -0.0130 150.9369 -0.0179 -921.3835 -933.8448 -413.3561 -0.0040 6.3727 0.0197</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">-2022.4861372</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.744E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.31E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7818269,-0.0694349,-3.7123921,0.0009237,8.6458552,-0.0003454</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H20S4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0000807 -1.2064453 0.0001532</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="-2.39521953"
                        y3="1.42485885"
                        z3="-0.4675488">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000110066 -0.000025786 0.000128909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000086106 -0.000081223 0.000116943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000087732 -0.000080641 -0.000117042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000114314 -0.000025378 -0.000128269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000165409 0.000073981 -0.000169760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000165768 0.000074149 0.000169402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000176 -0.000036780 -0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042896 0.000031057 -0.000043738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045643 0.000029575 0.000043001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021513 -0.000055534 0.000030802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014378 0.000047916 0.000037878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000022553 -0.000055283 -0.000030283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014891 0.000048363 -0.000038140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000046165 -0.000028511 -0.000006716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000046112 -0.000029143 0.000006465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021895 0.000008064 0.000014492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023083 0.000007609 -0.000013424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016644 0.000000263 -0.000018990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020132 0.000006557 0.000025048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010833 0.000036541 0.000019303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017171 0.000001221 0.000019229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020774 0.000005915 -0.000026041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011298 0.000036424 -0.000019066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000044475 -0.000006870 -0.000023311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000025388 0.000001735 -0.000027703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000030153 0.000001702 -0.000002422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018366 -0.000007025 0.000001805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000044481 -0.000006897 0.000023011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000026165 0.000002405 0.000028401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000030847 0.000001246 0.000002298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000018169 -0.000006661 -0.000001708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000028906 0.000001994 0.000005269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000028224 0.000013535 0.000019501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000028814 0.000002009 -0.000005369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000028167 0.000013473 -0.000019671</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-2.08176917"
                        y3="-0.70058838"
                        z3="1.81634933"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.08158919"
                        y3="-0.70113243"
                        z3="-1.81613683"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.39527509"
                        y3="1.42494415"
                        z3="0.4671539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1523187"
                        y3="0.59616479"
                        z3="0.72659405"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15225515"
                        y3="0.59593461"
                        z3="-0.72665278"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0000168"
                        y3="-0.1562001"
                        z3="0.00011092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73824568"
                        y3="1.69563466"
                        z3="-1.7182792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73837935"
                        y3="1.69614231"
                        z3="1.7179422"/>
                  <atom elementType="C"
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                        x3="3.10945526"
                        y3="-0.0717773"
                        z3="1.38082183"/>
                  <atom elementType="C"
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                        x3="2.84289292"
                        y3="-1.82413393"
                        z3="-0.4931286"/>
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                        x3="-3.10929176"
                        y3="-0.07211416"
                        z3="-1.38089191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84287416"
                        y3="-1.82397288"
                        z3="0.49355317"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.80269627"
                        y3="-1.08836454"
                        z3="-0.45757087"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.80279631"
                        y3="-1.08824575"
                        z3="0.45769819"/>
                  <atom elementType="H"
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                        x3="0.4520792"
                        y3="-0.8262141"
                        z3="0.75565634"/>
                  <atom elementType="H"
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                        x3="-0.45210962"
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                        z3="-0.75521305"/>
                  <atom elementType="H"
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                        x3="-0.01581215"
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                        z3="2.45291112"/>
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                        x3="-0.24682784"
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                        y3="1.29951552"
                        z3="-2.45309119"/>
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                        y3="2.53522406"
                        z3="-1.19930388"/>
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                        x3="1.62659692"
                        y3="2.07426734"
                        z3="-2.25278393"/>
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                        z3="1.08439788"/>
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                        z3="-0.05999302"/>
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                        z3="-1.97751388"/>
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                        id="a27"
                        x3="-3.83249757"
                        y3="0.381517"
                        z3="-2.08031554"/>
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                        x3="3.38022982"
                        y3="-2.58587847"
                        z3="-1.08383683"/>
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                        x3="2.0313252"
                        y3="-2.32939492"
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                        x3="-4.58847016"
                        y3="-0.57892618"
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                        x3="4.30255159"
                        y3="-1.84675063"
                        z3="1.09734297"/>
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                        id="a35"
                        x3="4.58849521"
                        y3="-0.57893795"
                        z3="-0.13000331"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
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                  <bond atomRefs2="a8 a21" order="S"/>
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                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a13 a14" order="S"/>
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                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.37769999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280723</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H20S4)]</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">#pfreq=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="-2.39522"
                        y3="1.42486"
                        z3="-0.46755"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.08177"
                        y3="-0.70059"
                        z3="1.81635"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.08159"
                        y3="-0.70113"
                        z3="-1.81614"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.39528"
                        y3="1.42494"
                        z3="0.46715"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.15232"
                        y3="0.59617"
                        z3="0.72659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.15226"
                        y3="0.59594"
                        z3="-0.72665"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00002"
                        y3="-0.1562"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.73825"
                        y3="1.69564"
                        z3="-1.71828"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73838"
                        y3="1.69614"
                        z3="1.71794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.10946"
                        y3="-0.07178"
                        z3="1.38082"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84289"
                        y3="-1.82413"
                        z3="-0.49313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.10929"
                        y3="-0.07211"
                        z3="-1.38089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84287"
                        y3="-1.82397"
                        z3="0.49355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.8027"
                        y3="-1.08837"
                        z3="-0.45757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8028"
                        y3="-1.08825"
                        z3="0.4577"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.45208"
                        y3="-0.82621"
                        z3="0.75566"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.45211"
                        y3="-0.82647"
                        z3="-0.75521"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.01581"
                        y3="1.30023"
                        z3="2.45291"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.24683"
                        y3="2.53559"
                        z3="1.19877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.62677"
                        y3="2.07492"
                        z3="2.25228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01563"
                        y3="1.29952"
                        z3="-2.45309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.24672"
                        y3="2.53522"
                        z3="-1.1993"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6266"
                        y3="2.07427"
                        z3="-2.25278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.38025"
                        y3="-2.58559"
                        z3="1.0844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03122"
                        y3="-2.32934"
                        z3="-0.05999"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30833"
                        y3="-0.54529"
                        z3="-1.97751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.8325"
                        y3="0.38152"
                        z3="-2.08032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.38023"
                        y3="-2.58588"
                        z3="-1.08384"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.03132"
                        y3="-2.32939"
                        z3="0.06064"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.30856"
                        y3="-0.54482"
                        z3="1.97763"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.83271"
                        y3="0.38205"
                        z3="2.08007"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.30236"
                        y3="-1.84705"
                        z3="-1.09707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.58847"
                        y3="-0.57893"
                        z3="0.12992"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.30255"
                        y3="-1.84675"
                        z3="1.09734"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.58849"
                        y3="-0.57894"
                        z3="-0.1300"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C11H20S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.37769999999983</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/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/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-3707.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=000280723-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">000280723</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000269 0.000086 0.067277 0.029288</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">-1.776327e-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">1620.8780664330</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-2.39522"
                                 y3="1.424859"
                                 z3="-0.467549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.081769"
                                 y3="-0.700588"
                                 z3="1.816349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.081589"
                                 y3="-0.701132"
                                 z3="-1.816137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.395275"
                                 y3="1.424944"
                                 z3="0.467154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.152319"
                                 y3="0.596165"
                                 z3="0.726594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.152255"
                                 y3="0.595935"
                                 z3="-0.726653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000017"
                                 y3="-0.1562"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.738246"
                                 y3="1.695635"
                                 z3="-1.718279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.738379"
                                 y3="1.696142"
                                 z3="1.717942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.109455"
                                 y3="-0.071777"
                                 z3="1.380822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.842893"
                                 y3="-1.824134"
                                 z3="-0.493129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.109292"
                                 y3="-0.072114"
                                 z3="-1.380892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.842874"
                                 y3="-1.823973"
                                 z3="0.493553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.802696"
                                 y3="-1.088365"
                                 z3="-0.457571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.802796"
                                 y3="-1.088246"
                                 z3="0.457698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.452079"
                                 y3="-0.826214"
                                 z3="0.755656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.45211"
                                 y3="-0.826466"
                                 z3="-0.755213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.015812"
                                 y3="1.30023"
                                 z3="2.452911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.246828"
                                 y3="2.53559"
                                 z3="1.198765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.62677"
                                 y3="2.074919"
                                 z3="2.25228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.015631"
                                 y3="1.299516"
                                 z3="-2.453091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.246721"
                                 y3="2.535224"
                                 z3="-1.199304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.626597"
                                 y3="2.074267"
                                 z3="-2.252784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.380247"
                                 y3="-2.585586"
                                 z3="1.084398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.031218"
                                 y3="-2.329339"
                                 z3="-0.059993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.30833"
                                 y3="-0.545293"
                                 z3="-1.977514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.832498"
                                 y3="0.381517"
                                 z3="-2.080316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.38023"
                                 y3="-2.585878"
                                 z3="-1.083837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.031325"
                                 y3="-2.329395"
                                 z3="0.060643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.308556"
                                 y3="-0.544821"
                                 z3="1.977633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.832714"
                                 y3="0.382046"
                                 z3="2.080066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.302364"
                                 y3="-1.847049"
                                 z3="-1.09707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.58847"
                                 y3="-0.578926"
                                 z3="0.129917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.302552"
                                 y3="-1.846751"
                                 z3="1.097343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.588495"
                                 y3="-0.578938"
                                 z3="-0.130003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C11H20S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.37769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.135597 0.000000 5.136180 5.525261 0.000000 4.880831 5.136354 3.135605 0.000000 1.912463 1.932100 4.313539 3.652343 0.000000 3.652236 4.313553 1.932102 1.912467 2.724516 0.000000 2.907826 2.815807 2.815811 2.907846 1.556159 1.556157 0.000000 3.384709 5.117418 2.749298 2.755927 3.280316 1.537552 2.631955 0.000000 2.755919 2.749308 5.117505 3.384938 1.537552 3.280396 2.631975 3.740058 0.000000 5.996486 5.247275 3.416598 1.893414 4.363127 2.952613 3.403279 4.283784 4.247942 0.000000 6.163963 5.554128 1.895011 3.417457 4.827762 2.961338 3.332781 4.280106 5.486956 2.579438 0.000000 1.893416 3.416597 5.246937 5.996392 2.952598 4.362923 3.403209 4.247625 4.283775 6.804401 6.267871 0.000000 3.417458 1.895010 5.553897 6.163957 2.961309 4.827620 3.332685 5.486735 4.280098 6.267987 5.770744 2.579444 0.000000 2.880518 2.877963 6.051484 6.751791 3.356246 5.240306 3.941925 5.473591 4.677219 7.224332 6.686290 1.538212 1.538510 0.000000 6.751828 6.051803 2.877974 2.880508 5.240488 3.356266 3.942015 4.677215 5.473874 1.538210 1.538511 7.224258 6.686367 7.660367 0.000000 3.830231 2.749770 3.047141 2.987801 2.144318 2.170252 1.106417 3.544287 2.950502 2.832253 2.875987 4.221003 3.452671 4.432127 3.374129 0.000000 2.987790 3.047058 2.749709 3.830226 2.170236 2.144301 1.106417 2.950498 3.544291 4.221012 3.452691 2.832161 2.875794 3.373960 4.432145 1.760762 0.000000 3.769111 2.945617 5.160360 3.126040 2.183467 3.459774 2.852659 4.257203 1.104096 3.577579 5.158779 5.113804 4.646720 5.340111 4.926201 2.760681 3.873661 0.000000 2.936991 3.771109 4.998753 2.957955 2.191855 3.070330 2.956928 3.191401 1.102651 4.253956 5.605004 4.652790 5.122750 5.340477 5.484599 3.462159 3.894046 1.775490 0.000000 2.900097 2.846138 6.165258 4.448144 2.177047 4.334099 3.563212 4.637078 1.103734 5.272530 6.535883 4.472981 4.446728 4.699395 6.535008 3.870151 4.340838 1.798772 1.796205 0.000000 3.125746 5.160196 2.945587 3.769120 3.459654 2.183467 2.852640 1.104098 4.257154 5.113813 4.646725 3.577167 5.158483 4.925819 5.340105 3.873664 2.760683 4.906103 3.864300 5.043733 0.000000 2.957740 4.998651 3.771104 2.937020 3.070235 2.191856 2.956897 1.102652 3.191364 4.652822 5.122772 4.253705 5.604816 5.484373 5.340492 3.894009 3.462158 3.864299 2.448331 3.954147 1.775488 0.000000 4.447899 6.165196 2.846141 2.900095 4.334034 2.177049 3.563200 1.103732 4.637106 4.472971 4.446717 5.272171 6.535657 6.534696 4.699366 4.340852 3.870141 5.043829 3.954204 5.556977 1.798770 1.796207 0.000000 4.411631 2.403126 6.464977 7.058470 3.900670 5.826281 4.301575 6.568549 5.070901 6.965869 6.464973 3.531092 1.103595 2.190389 7.364162 4.229679 3.879776 5.319005 6.004818 5.114581 6.256184 6.677791 7.610486 0.000000 3.793758 2.485165 4.759231 5.828067 3.154323 4.374490 2.975218 5.159482 4.586609 5.796469 4.919329 2.828795 1.104805 2.199141 5.986989 3.015200 2.288130 4.852867 5.332547 4.990759 4.804695 5.490993 6.130227 1.787505 0.000000 2.483756 3.803793 4.395648 5.655275 3.154598 3.852623 3.064425 3.790856 4.598388 6.391794 5.511255 1.105168 2.833184 2.199610 6.600827 3.894739 2.240230 5.318859 4.881637 5.022071 3.005044 4.077190 4.735137 3.832376 2.633723 0.000000 2.399031 4.406813 6.018168 6.809075 3.886924 5.169733 4.393771 4.769662 5.072334 7.770178 7.207281 1.103631 3.531054 2.189690 8.179207 5.278158 3.826505 5.996772 5.315019 5.148226 3.973636 4.696239 5.718117 4.361610 3.830803 1.786794 0.000000 7.058445 6.465201 2.403123 4.411621 5.826410 3.900691 4.301668 5.070892 6.568759 3.531086 1.103595 6.965712 6.464958 7.364046 2.190387 3.879977 4.229699 6.256478 6.677968 7.610700 5.318991 6.004823 5.114550 7.099668 5.513423 6.109203 7.862687 0.000000 5.828182 4.759523 2.485170 3.793781 4.374698 3.154387 2.975364 4.586664 5.159733 2.828794 1.104805 5.796489 4.919418 5.987028 2.199139 2.288365 3.015272 4.804986 5.491210 6.130490 4.852924 5.332616 4.990790 5.513512 4.064334 5.115634 6.805672 1.787502 0.000000 5.655445 4.396047 3.803766 2.483755 3.852870 3.154603 3.064495 4.598400 3.791196 1.105167 2.833165 6.391887 5.511438 6.600989 2.199606 2.240294 3.894746 3.005460 4.077445 4.735532 5.318872 4.881677 5.022063 6.109425 5.115668 6.079377 7.418733 3.832362 2.633707 0.000000 6.809182 6.018534 4.406826 2.399032 5.169941 3.886937 4.393831 5.072344 4.769997 1.103631 3.531049 7.770196 7.207428 8.179315 2.189688 3.826571 5.278165 3.974069 4.696499 5.718517 5.996781 5.315053 5.148218 7.862888 6.805671 7.418648 8.721482 4.361605 3.830794 1.786794 0.000000 3.839124 3.838414 6.525721 7.616502 4.383814 5.988176 4.751102 6.192274 5.760250 8.014150 7.170772 2.157399 2.158871 1.110958 8.287744 5.203790 3.997863 6.393924 6.397324 5.810231 5.512236 6.317353 7.201734 2.480834 2.542880 2.538882 2.480736 7.718050 6.456669 7.406339 9.013465 0.000000 3.030258 3.023641 6.949226 7.273370 3.680217 5.921987 4.609712 6.079750 4.745625 7.815370 7.560680 2.174252 2.174736 1.105491 8.413096 5.085257 4.237240 5.462301 5.449083 4.507658 5.603412 5.902866 7.165456 2.529332 3.104762 3.105066 2.525683 8.306698 6.847673 7.140321 8.697292 1.787593 0.000000 7.616592 6.526118 3.838422 3.839119 5.988398 4.383839 4.751208 5.760252 6.192594 2.157400 2.158869 8.014139 7.170927 8.287819 1.110960 3.998048 5.203821 5.512651 6.317599 7.202099 6.393924 6.397348 5.810204 7.718254 6.456699 7.406234 9.013420 2.480833 2.542865 2.538888 2.480731 8.880317 9.032916 0.000000 7.273336 6.949497 3.023666 3.030240 5.922126 3.680226 4.609781 4.745600 6.080006 2.174250 2.174741 7.815211 7.560700 8.413020 1.105491 4.237390 5.085259 5.603781 5.903072 7.165734 5.462272 5.449074 4.507609 8.306760 6.847584 7.140072 8.697087 2.529330 3.104765 3.105063 2.525688 9.032757 9.180645 1.787594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H20S4</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="-2.366237"
                                 y3="-1.363493"
                                 z3="0.598983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.17752"
                                 y3="0.758964"
                                 z3="-1.701349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.177371"
                                 y3="0.763853"
                                 z3="1.699151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.366284"
                                 y3="-1.365209"
                                 z3="-0.595064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.190158"
                                 y3="-0.536456"
                                 z3="-0.662113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.190096"
                                 y3="-0.534544"
                                 z3="0.663549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000011"
                                 y3="0.216749"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.830653"
                                 y3="-1.632921"
                                 z3="1.677666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.830806"
                                 y3="-1.637754"
                                 z3="-1.673091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.029703"
                                 y3="0.130263"
                                 z3="-1.548192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.865559"
                                 y3="1.885072"
                                 z3="0.335211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.029515"
                                 y3="0.134726"
                                 z3="1.547891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.865482"
                                 y3="1.88413"
                                 z3="-0.340551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.772128"
                                 y3="1.14984"
                                 z3="0.662359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.772276"
                                 y3="1.147868"
                                 z3="-0.665494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.410305"
                                 y3="0.885743"
                                 z3="-0.780302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.410313"
                                 y3="0.888033"
                                 z3="0.777538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.149305"
                                 y3="-1.242858"
                                 z3="-2.446811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.31174"
                                 y3="-2.476571"
                                 z3="-1.180346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.746969"
                                 y3="-2.017145"
                                 z3="-2.157792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.149109"
                                 y3="-1.235787"
                                 z3="2.450203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.311596"
                                 y3="-2.473139"
                                 z3="1.187304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.746772"
                                 y3="-2.010938"
                                 z3="2.16352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.434204"
                                 y3="2.645023"
                                 z3="-0.902261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.024893"
                                 y3="2.390142"
                                 z3="0.167342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.19726"
                                 y3="0.608608"
                                 z3="2.09942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.71359"
                                 y3="-0.317935"
                                 z3="2.286229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.434263"
                                 y3="2.647534"
                                 z3="0.894808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.025062"
                                 y3="2.389686"
                                 z3="-0.174225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.197517"
                                 y3="0.602604"
                                 z3="-2.101142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.713825"
                                 y3="-0.324529"
                                 z3="-2.285174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.236236"
                                 y3="1.909396"
                                 z3="1.327119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.58872"
                                 y3="0.639708"
                                 z3="0.119171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.236491"
                                 y3="1.905499"
                                 z3="-1.332376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.588789"
                                 y3="0.639253"
                                 z3="-0.120766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C11H20S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.37769999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6231373 0.2488430 0.2486881</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= 10731 NPrTT= 49826 LenC2= 9690 LenP2D= 29169.</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= 222 RedAO= T EigKep= 2.73D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</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">-2022.15527240264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.22408656539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068814162750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.45516143301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231074867611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.46530115146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010139718458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48544116424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020140012775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48630331274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000862148502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48635729263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053979887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48635915428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001861657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618891881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000170235473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618976674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000847926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618965279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000113952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618984545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618984857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618984980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2022.48618984977</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">-2022.48618984979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2022.48618985</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.015706283148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.024371668621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.365301129191e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   402653184 MDV=    96115800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115800 LenY=    96066075</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652608 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=311922883.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 2.45D+02 3.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 4.32D+01 8.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 2.61D-01 5.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 9.13D-05 9.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 7.66D-09 6.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 5.08D-13 6.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 3.67D-16 2.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 108 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 181.89 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">199.547 -0.025 174.502 -17.670 -0.003 171.615</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.429 -0.057 343.608 -40.036 -0.004 338.682</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">PT2465.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T13:21:20.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-88.07196 -88.07196 -88.07128 -88.07128 -9.97161 -9.97160 -9.92944 -9.92943 -9.92909 -9.92909 -9.91423 -9.91184 -9.91184 -9.89031 -9.89031 -7.67303 -7.67302 -7.67218 -7.67216 -5.69634 -5.69634 -5.69539 -5.69539 -5.69198 -5.69198 -5.69129 -5.69129 -5.68178 -5.68178 -5.68097 -5.68097 -0.78132 -0.76164 -0.73003 -0.71067 -0.68703 -0.68680 -0.63490 -0.62618 -0.62132 -0.57129 -0.57121 -0.54233 -0.53259 -0.49304 -0.46138 -0.43329 -0.43199 -0.41246 -0.40931 -0.40037 -0.39516 -0.38576 -0.38386 -0.38181 -0.37707 -0.36663 -0.33736 -0.33628 -0.32737 -0.32200 -0.32074 -0.31698 -0.31121 -0.30885 -0.30645 -0.29070 -0.27429 -0.27243 -0.25699 -0.25400 -0.20118 -0.19522 -0.17783 -0.17726</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.02702 -0.00621 0.00815 0.00957 0.01925 0.02629 0.02648 0.03057 0.07249 0.08303 0.09495 0.09508 0.10172 0.10560 0.11869 0.12007 0.13015 0.14424 0.14442 0.14536 0.15565 0.16435 0.17001 0.17223 0.17800 0.18659 0.18680 0.19301 0.19479 0.19540 0.20477 0.20858 0.22783 0.23291 0.24098 0.24125 0.26042 0.26765 0.27695 0.27784 0.27847 0.29377 0.29826 0.30034 0.30514 0.30549 0.31208 0.32296 0.33325 0.33672 0.34486 0.34852 0.36428 0.37608 0.41134 0.41219 0.42199 0.42839 0.44062 0.44408 0.44770 0.47597 0.48661 0.49513 0.50792 0.50838 0.52634 0.53797 0.54279 0.56717 0.58587 0.61353 0.62995 0.64085 0.64870 0.67142 0.69693 0.72654 0.74651 0.74951 0.76925 0.78059 0.83331 0.87424 0.87974 0.88939 0.92184 0.92571 0.93569 0.94782 0.96878 0.97113 0.98285 0.99046 1.00040 1.01628 1.07122 1.08000 1.09050 1.09860 1.09951 1.10651 1.11552 1.13257 1.14249 1.14729 1.17516 1.18878 1.22690 1.25028 1.26958 1.31371 1.31992 1.32517 1.37927 1.37987 5.15290 5.16310 5.16762 5.16951 5.18110 5.18428 5.21768 5.21930 5.27121 5.27324 5.27817 5.30149 7.37757 7.46692 7.51678 7.53258 22.46110 22.47500 22.49975 22.56181 22.58933 22.59171 22.63896 22.64293 22.64683 22.64847 22.67280 191.60453 191.71546 191.76486 191.78359</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S S S C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.220414 0.209858 0.209859 0.220430 -0.511926 -0.511964 -0.146656 -0.654321 -0.654328 -0.663311 -0.660779 -0.663303 -0.660783 -0.288470 -0.288475 0.245265 0.245258 0.232758 0.237212 0.248255 0.232759 0.237212 0.248256 0.256945 0.246107 0.244141 0.260987 0.256945 0.246106 0.244143 0.260988 0.208417 0.241790 0.208417 0.241792</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S S S S C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.220414 0.209858 0.209859 0.220430 -0.511926 -0.511964 0.343867 0.063906 0.063897 -0.158179 -0.157727 -0.158174 -0.157731 0.161737 0.161734</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03327844e-04 1.20639531e+00 -1.71914325e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99547083e+02 -2.51971898e-02 1.74501648e+02 -1.76700108e+01 -2.60846113e-03 1.71614594e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0027 -0.0019 -0.0016 5.5361 6.8446 21.4374 25.5058 68.5390 76.2060</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">21.2969 68.3544 76.1698 126.2265 127.0558 171.1452 193.6640 194.2460 209.1700 217.1888 225.4587 237.4378 269.2225 281.6389 294.8136 320.4583 321.1069 323.8846 327.3569 342.9249 357.2347 382.7104 403.1132 471.0256 473.9658 519.9329 563.0249 591.6324 608.1156 608.3549 627.5632 628.0708 685.8583 818.9726 819.1981 839.5060 867.2039 869.6099 878.9184 910.8475 912.8674 934.0897 1004.9986 1007.7129 1038.1265 1045.9547 1073.8119 1077.0251 1086.6848 1116.5870 1123.0196 1125.0905 1159.2785 1179.6412 1180.0291 1189.3430 1242.1299 1242.1407 1280.8359 1282.7427 1291.5769 1297.0341 1306.7516 1328.5977 1347.6702 1347.8002 1390.4140 1397.3840 1432.8812 1434.6618 1434.6940 1440.6987 1445.2475 1446.0603 1453.7967 1457.6277 1458.0401 1460.0987 1465.9247 2963.6335 2963.7788 2995.1434 2995.5115 3002.8885 3009.8901 3010.0056 3016.7041 3017.1972 3051.3192 3051.3825 3053.9667 3082.5787 3082.5992 3089.0183 3089.1101 3094.1294 3094.1954 3100.2513 3102.1506</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.1358 4.0282 4.1929 4.1325 3.9925 8.1712 2.7062 3.1599 2.1580 1.2262 1.3289 2.3395 3.6647 3.6212 4.4756 3.4429 1.9798 2.4607 4.5406 7.6542 2.7003 5.3993 2.8006 1.9164 1.9272 5.7009 4.1534 3.7144 4.9045 4.8623 5.8273 6.0323 3.4300 1.3653 1.3662 3.6914 2.5436 2.5558 1.9898 1.9583 1.9289 2.1016 1.7319 1.7279 1.5746 1.5491 2.0616 2.0968 1.8143 1.6936 1.0920 1.2983 3.2959 1.2056 1.2136 4.3321 1.2362 1.2422 1.2576 1.2930 1.2098 1.1722 1.1914 1.2192 1.4389 1.4395 1.1951 1.1836 1.0789 1.0850 1.0852 1.0815 1.0477 1.0438 1.0745 1.0454 1.0895 1.0800 1.0565 1.0647 1.0647 1.0352 1.0355 1.0577 1.0613 1.0613 1.0597 1.0596 1.0938 1.0937 1.0982 1.1042 1.1043 1.1046 1.1047 1.0995 1.0991 1.1006 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0014 0.0111 0.0143 0.0388 0.0380 0.1410 0.0598 0.0702 0.0556 0.0341 0.0398 0.0777 0.1565 0.1692 0.2292 0.2083 0.1203 0.1521 0.2867 0.5303 0.2030 0.4659 0.2681 0.2505 0.2551 0.9080 0.7757 0.7660 1.0686 1.0602 1.3522 1.4020 0.9506 0.5395 0.5402 1.5328 1.1270 1.1387 0.9056 0.9572 0.9470 1.0804 1.0306 1.0338 0.9998 0.9985 1.4006 1.4331 1.2623 1.2440 0.8114 0.9683 2.6098 0.9885 0.9956 3.6105 1.1237 1.1293 1.2156 1.2535 1.1890 1.1619 1.1986 1.2680 1.5398 1.5407 1.3612 1.3617 1.3051 1.3158 1.3160 1.3226 1.2893 1.2860 1.3381 1.3087 1.3647 1.3566 1.3377 5.5099 5.5104 5.4716 5.4744 5.6195 5.6649 5.6651 5.6820 5.6832 6.0001 6.0000 6.0346 6.1822 6.1824 6.2102 6.2108 6.2019 6.1999 6.2325 6.2357</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.4610 2.2331 0.0018 2.7717 0.0336 0.3237 1.5780 1.4748 1.7990 0.3045 0.0761 0.1911 2.9132 1.1434 1.8331 1.8658 1.2720 4.5439 0.0306 0.1311 0.0481 0.4335 0.0976 0.4119 1.4761 18.5147 5.4906 15.3029 4.9553 0.0948 0.3929 0.0088 16.2950 4.1077 3.3845 2.1928 13.5423 0.5216 9.8625 23.8355 17.1523 0.4707 0.2622 1.7840 5.4858 23.2928 6.0038 4.1701 14.0567 57.5033 0.1296 20.1093 2.1434 0.3547 0.1688 23.5552 3.6574 5.9406 11.1728 7.5805 0.0054 1.7634 0.0012 14.3142 1.0847 1.0638 21.7026 28.5992 9.8139 29.1167 1.4028 9.8339 33.8293 0.9421 11.1866 12.0211 11.1348 2.3384 20.9664 69.5464 16.2526 12.5181 10.5999 6.3818 15.6619 33.9592 0.8209 51.8759 16.0636 15.8728 6.8546 6.6577 8.0125 56.3965 2.6034 11.3198 17.9735 40.3058 0.5751</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 16 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">-0.03 0.07 0.11 0.01 -0.10 -0.04 -0.02 -0.10 0.04 0.03 0.07 -0.11 -0.02 -0.05 0.04 0.02 -0.05 -0.04 0.00 -0.05 0.00 0.05 -0.13 -0.12 -0.05 -0.13 0.12 -0.01 0.15 -0.01 -0.07 0.02 0.12 0.02 0.15 0.01 0.07 0.02 -0.12 0.05 0.12 -0.06 -0.05 0.12 0.06 -0.02 -0.05 -0.01 0.02 -0.05 0.01 -0.02 -0.21 0.10 -0.09 -0.13 0.18 -0.06 -0.13 0.13 0.02 -0.22 -0.10 0.09 -0.13 -0.18 0.06 -0.13 -0.13 0.09 0.00 -0.16 0.09 0.02 -0.15 0.03 0.17 -0.03 0.00 0.23 0.04 -0.09 0.00 0.16 -0.09 0.02 0.15 -0.03 0.17 0.02 0.00 0.23 -0.04 0.07 0.18 -0.12 0.03 0.10 -0.03 -0.07 0.18 0.12 -0.03 0.10 0.03 -0.03 0.00 0.00 0.12 0.04 0.02 0.12 -0.04 0.02 -0.03 0.00 0.00 0.04 0.02 0.06 0.04 -0.01 0.06 0.01 0.00 0.13 0.06 -0.02 0.07 0.05 0.02 0.07 -0.18 0.03 -0.07 0.00 0.00 -0.01 -0.18 -0.03 -0.07 0.00 0.00 -0.01 -0.11 -0.04 -0.14 -0.11 0.04 -0.14 -0.01 0.07 0.18 -0.01 -0.07 0.18 0.09 0.01 0.09 0.02 0.00 0.08 0.06 0.05 0.03 0.09 -0.01 0.09 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               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000028973 -0.000004274 0.000005193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000104921 0.000001839 -0.000018077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000028368 -0.000004600 -0.000005696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000109795 -0.000000460 0.000020066</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.081769"
                        y3="-0.700588"
                        z3="1.816349"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.081589"
                        y3="-0.701132"
                        z3="-1.816137"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.395275"
                        y3="1.424944"
                        z3="0.467154"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.152319"
                        y3="0.596165"
                        z3="0.726594"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.152255"
                        y3="0.595935"
                        z3="-0.726653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.000017"
                        y3="-0.1562"
                        z3="0.000111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.738246"
                        y3="1.695635"
                        z3="-1.718279"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.738379"
                        y3="1.696142"
                        z3="1.717942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.109455"
                        y3="-0.071777"
                        z3="1.380822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.842893"
                        y3="-1.824134"
                        z3="-0.493129"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.109292"
                        y3="-0.072114"
                        z3="-1.380892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.842874"
                        y3="-1.823973"
                        z3="0.493553"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.802696"
                        y3="-1.088365"
                        z3="-0.457571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.802796"
                        y3="-1.088246"
                        z3="0.457698"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.452079"
                        y3="-0.826214"
                        z3="0.755656"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.45211"
                        y3="-0.826466"
                        z3="-0.755213"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.015812"
                        y3="1.30023"
                        z3="2.452911"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.246828"
                        y3="2.53559"
                        z3="1.198765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.62677"
                        y3="2.074919"
                        z3="2.25228"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.015631"
                        y3="1.299516"
                        z3="-2.453091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.246721"
                        y3="2.535224"
                        z3="-1.199304"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.626597"
                        y3="2.074267"
                        z3="-2.252784"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.380247"
                        y3="-2.585586"
                        z3="1.084398"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.031218"
                        y3="-2.329339"
                        z3="-0.059993"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.30833"
                        y3="-0.545293"
                        z3="-1.977514"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.832498"
                        y3="0.381517"
                        z3="-2.080316"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.38023"
                        y3="-2.585878"
                        z3="-1.083837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.031325"
                        y3="-2.329395"
                        z3="0.060643"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.308556"
                        y3="-0.544821"
                        z3="1.977633"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.832714"
                        y3="0.382046"
                        z3="2.080066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.302364"
                        y3="-1.847049"
                        z3="-1.09707"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.58847"
                        y3="-0.578926"
                        z3="0.129917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.302552"
                        y3="-1.846751"
                        z3="1.097343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.588495"
                        y3="-0.578938"
                        z3="-0.130003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.37769999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20S4/c1-10(12-5-3-6-13-10)9-11(2)14-7-4-8-15-11/h3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,15,14,10,11,12,13,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6,7,8)(10,11)(12,13,14,15)/rA:35SSSSCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s4;s5s6;s6;s5;s4;s3;s1;s2;s12s13;s10s11;s7;s7;s9;s9;s9;s8;s8;s8;s13;s13;s12;s12;s11;s11;s10;s10;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
