<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.41233"
                        y3="-2.38144"
                        z3="0.0672"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.19461"
                        y3="-3.6145"
                        z3="-0.73695"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.76205"
                        y3="2.13326"
                        z3="-0.83339"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.98303"
                        y3="-0.01933"
                        z3="-1.4081"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.09868"
                        y3="0.10945"
                        z3="1.61806"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.15966"
                        y3="-0.3642"
                        z3="0.94594"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.15497"
                        y3="0.68788"
                        z3="0.70966"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.15621"
                        y3="-1.55729"
                        z3="0.21887"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.65838"
                        y3="0.07358"
                        z3="-0.45281"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.13506"
                        y3="-1.16567"
                        z3="-1.09532"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3610"
                        y3="0.34614"
                        z3="1.08047"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.53527"
                        y3="-0.15673"
                        z3="0.50034"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.31606"
                        y3="-2.06519"
                        z3="-0.35684"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70733"
                        y3="1.9162"
                        z3="1.12902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.72196"
                        y3="0.6989"
                        z3="-1.14289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.51691"
                        y3="-1.36526"
                        z3="-0.21193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.82699"
                        y3="0.59709"
                        z3="0.67871"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74752"
                        y3="2.5244"
                        z3="0.43244"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.26474"
                        y3="1.90482"
                        z3="-0.71059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.56063"
                        y3="0.78818"
                        z3="-0.61731"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83207"
                        y3="0.85898"
                        z3="2.40022"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5541"
                        y3="-0.72256"
                        z3="2.20791"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.93202"
                        y3="-1.70019"
                        z3="-1.65544"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39109"
                        y3="-0.88874"
                        z3="-1.87337"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.37785"
                        y3="1.2869"
                        z3="1.62608"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.28294"
                        y3="-3.0051"
                        z3="-0.92009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31172"
                        y3="2.40327"
                        z3="2.02067"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.1248"
                        y3="0.22743"
                        z3="-2.03998"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.43401"
                        y3="-1.74701"
                        z3="-0.66815"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.48706"
                        y3="0.03492"
                        z3="1.38327"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.65431"
                        y3="1.58732"
                        z3="1.16381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.15652"
                        y3="3.47312"
                        z3="0.77434"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.08419"
                        y3="2.36527"
                        z3="-1.25996"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.24901"
                        y3="2.3204"
                        z3="-1.6809"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2343999999998</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/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-32417.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=000206174.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000206174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 1 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 8 10 20 34 20 6 7 21 22 8 11 9 14 13 10 15 23 24 12 25 16 17 16 26 18 27 19 28 29 20 30 31 19 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4881 1.7784 1.8308 1.3771 0.9952 1.2066 1.5032 1.5085 1.1156 1.1169 1.3972 1.4021 1.4079 1.4106 1.3909 1.4908 1.4137 1.1111 1.1116 1.403 1.0877 1.4029 1.5062 1.3975 1.0963 1.3918 1.0903 1.3913 1.0906 1.0931 1.5015 1.1172 1.1161 1.3993 1.0882 1.0887</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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 8 20 6 6 6 7 7 21 5 5 8 5 5 9 1 1 6 7 7 10 1 1 1 9 9 23 6 6 12 11 11 16 8 8 16 7 7 18 9 9 19 12 12 13 12 12 12 20 20 30 14 14 19 15 15 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 10 10 34 7 21 22 21 22 22 8 11 11 9 14 14 6 13 13 10 15 15 9 23 24 23 24 24 12 25 25 16 17 17 16 26 26 18 27 27 19 28 28 13 29 29 20 30 31 30 31 31 19 32 32 18 33 33 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">107.5203 105.3596 95.4278 112.8828 115.96 108.9729 110.0438 109.3855 108.5501 103.1587 119.9795 120.9787 118.9906 125.4715 115.4087 119.0392 116.2506 122.0707 121.6782 126.3741 118.6249 114.9246 114.6405 106.4857 110.2235 111.431 109.2404 104.3039 119.7275 119.9743 120.2964 120.5138 119.3049 120.1637 119.3891 120.0361 120.5747 121.627 119.3436 119.0294 121.6844 119.2242 119.0907 119.6923 120.116 120.1806 112.366 109.2412 111.2729 108.6455 109.7459 105.2924 119.4457 120.3058 120.2484 119.5647 120.2269 120.2081 119.976 109.3419 130.6623</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 10 10 2 2 2 8 8 8 34 34 7 7 21 21 22 22 6 6 21 21 22 22 5 5 11 11 5 5 8 8 5 5 14 14 5 5 9 9 1 1 6 6 7 7 7 15 15 15 7 7 10 10 6 6 25 25 11 11 17 17 11 11 11 16 16 16 8 8 26 26 7 7 27 27 9 9 28 28 12 12 30 30 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 8 8 8 10 10 10 10 10 10 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 10 10 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 13 6 13 9 23 24 9 23 24 4 17 8 11 8 11 8 11 9 14 9 14 9 14 1 13 1 13 12 25 12 25 10 15 10 15 18 27 18 27 16 26 16 26 1 23 24 1 23 24 19 28 19 28 16 17 16 17 13 29 13 29 20 30 31 20 30 31 12 29 12 29 19 32 19 32 18 33 18 33 3 4 3 4 3 4 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">179.8923 0.1467 71.8928 -107.8527 169.7999 46.0916 -66.4658 -80.3414 155.9502 43.3929 1.266 179.8115 -74.6317 107.9974 161.4669 -15.9041 49.0292 -128.3418 50.9426 -132.3692 174.6296 -8.6821 -73.4923 103.1959 3.7482 -176.5052 -178.8287 0.918 176.6582 -3.8315 -0.7383 178.772 -8.1116 175.2409 175.3101 -1.3374 -176.0438 3.9406 0.8715 -179.1441 179.4621 -0.398 -0.2697 179.8702 31.6565 152.6835 -92.6006 -151.5883 -30.5614 84.1545 0.7996 -179.5098 -176.2242 3.4664 -0.068 -178.5442 -179.5766 1.9471 0.7213 179.5071 179.1844 -2.0298 -131.4683 107.8813 -7.9468 50.05 -70.6003 173.5716 -0.5529 -179.3379 179.3064 0.5214 0.1881 -179.9042 -179.7963 0.1114 0.2561 -179.9591 -179.4349 0.35 122.5633 -59.0977 -116.4436 61.8953 -1.8068 176.5321 -0.7502 179.4649 179.3421 -0.4428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 10195 LenP2D= 32680.</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= 236 RedAO= T EigKep= 5.01D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 23 out of a maximum of 197</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="96">0.00006 0.00009 0.00176 0.00769 0.01238 0.01349 0.01471 0.01592 0.01607 0.01729 0.01874 0.02028 0.02047 0.02050 0.02065 0.02074 0.02111 0.02136 0.02141 0.02154 0.02171 0.02180 0.02338 0.03859 0.04552 0.04608 0.04927 0.05859 0.06296 0.06549 0.08115 0.08191 0.09544 0.10340 0.10918 0.11820 0.12293 0.13285 0.13705 0.15942 0.15987 0.15992 0.16000 0.16007 0.16012 0.16043 0.16843 0.18296 0.19437 0.21050 0.22000 0.22428 0.22617 0.22716 0.23060 0.23511 0.24341 0.24526 0.24700 0.25540 0.26004 0.26455 0.30619 0.31251 0.31824 0.31881 0.31955 0.32033 0.32429 0.32443 0.32681 0.33067 0.33800 0.34114 0.34555 0.34753 0.34780 0.34972 0.35052 0.35091 0.39467 0.40729 0.41058 0.41762 0.43246 0.44639 0.44978 0.45421 0.45832 0.45905 0.46859 0.47716 0.48388 0.49154 0.61794 1.06034</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.20971055D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00247489 0.00000413 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000063 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">3.16409 3.59364 3.71602 2.64907 1.88267 2.36098 2.88174 2.90722 2.08683 2.09922 2.66187 2.67642 2.70488 2.68176 2.64607 2.86320 2.68828 2.08371 2.08531 2.67833 2.07347 2.68016 2.89226 2.66874 2.07378 2.66568 2.07265 2.66462 2.07269 2.07063 2.87750 2.08688 2.08021 2.66662 2.06982 2.06964 1.80490 1.79743 1.59981 1.90864 2.06747 1.89493 1.88651 1.87932 1.87966 1.84382 2.11247 2.13206 2.03825 2.17798 2.03513 2.06673 2.07758 2.04363 2.16142 2.19397 2.07232 2.01529 2.05808 1.78325 1.76870 1.95717 1.97608 1.90122 2.11708 2.07912 2.08697 2.08845 2.09728 2.09746 2.06463 2.07048 2.14795 2.13370 2.07053 2.07892 2.12922 2.07173 2.08214 2.09654 2.08903 2.09756 1.93698 1.91958 1.93158 1.86894 1.90441 1.90095 2.08220 2.09668 2.10426 2.08161 2.09542 2.10616 2.13557 1.94121 2.20627 2.97336 -0.13358 1.16224 -1.94470 3.07770 0.92384 -1.03866 -1.38732 2.74200 0.77950 0.02750 -3.09726 -1.30949 1.86371 2.82478 -0.28520 0.83264 -2.27734 0.89006 -2.34097 3.04674 -0.18430 -1.25550 1.79665 0.06522 -3.11351 -3.10634 -0.00189 3.10774 -0.03868 -0.00352 3.13325 -0.18861 3.01689 3.04391 -0.03377 -3.04717 0.08539 0.01092 -3.13970 3.11052 -0.01386 0.00540 -3.11897 0.65194 2.71566 -1.40755 -2.55172 -0.48800 1.67197 0.03322 -3.12322 -3.05090 0.07585 0.00524 -3.13819 -3.13150 0.00825 -0.00160 3.12892 -3.14135 -0.01084 -1.95834 2.25998 0.15876 1.18141 -0.88346 -2.98468 -0.00352 -3.13398 3.12004 -0.01042 0.01412 -3.13776 -3.11840 0.01291 -0.00826 3.13429 -3.13492 0.00763 1.74486 -1.37907 -2.44305 0.71621 -0.38812 2.77113 -0.01548 3.12515 3.13644 -0.00611</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="187">0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00004 -0.00013 0.00003 0.00004 0.00003 0.00005 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00001 -0.00004 0.00010 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00005 -0.00006 -0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00017 0.00009 -0.00001 0.00007 -0.00006 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00003 0.00007 0.00004 0.00012 0.00009 0.00029 0.00026 0.00031 0.00030 0.00026 0.00031 0.00017 0.00026 -0.00013 -0.00023 -0.00010 -0.00020 -0.00013 -0.00023 0.00029 0.00037 0.00025 0.00033 0.00029 0.00037 -0.00015 -0.00012 -0.00005 -0.00002 0.00012 0.00004 0.00003 -0.00006 0.00008 0.00010 0.00000 0.00002 -0.00009 -0.00008 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00042 -0.00038 -0.00045 -0.00044 -0.00040 -0.00047 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00031 0.00008 -0.00023 -0.00002 0.00006 0.00028 0.00036 0.00397 0.00394 0.00377 0.00367 0.00364 0.00347 0.00003 -0.00005 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00204 -0.00195 -0.00199 -0.00190 -0.00188 -0.00179 0.00001 0.00000 0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00009 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00005 0.00008 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00007 -0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00021 0.00010 0.00002 0.00003 -0.00004 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00005 0.00000 0.00008 0.00004 0.00027 0.00027 0.00029 0.00027 0.00027 0.00029 0.00014 0.00025 -0.00008 -0.00013 -0.00004 -0.00009 -0.00007 -0.00012 0.00019 0.00026 0.00015 0.00022 0.00019 0.00026 -0.00011 -0.00006 -0.00006 -0.00001 0.00006 0.00000 0.00001 -0.00004 0.00012 0.00011 0.00004 0.00004 -0.00009 -0.00008 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00037 -0.00035 -0.00042 -0.00037 -0.00035 -0.00041 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00031 0.00006 -0.00025 -0.00002 0.00003 0.00029 0.00034 0.00409 0.00411 0.00391 0.00377 0.00380 0.00360 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00202 -0.00190 -0.00200 -0.00188 -0.00188 -0.00176 0.00002 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">3.16408 3.59367 3.71595 2.64911 1.88267 2.36095 2.88174 2.90721 2.08683 2.09922 2.66188 2.67640 2.70487 2.68176 2.64606 2.86323 2.68828 2.08371 2.08531 2.67834 2.07346 2.68014 2.89222 2.66876 2.07378 2.66568 2.07264 2.66462 2.07269 2.07063 2.87753 2.08683 2.08023 2.66662 2.06982 2.06964 1.80489 1.79739 1.59985 1.90864 2.06737 1.89494 1.88652 1.87933 1.87970 1.84383 2.11244 2.13209 2.03825 2.17796 2.03515 2.06674 2.07758 2.04361 2.16143 2.19402 2.07232 2.01524 2.05817 1.78324 1.76869 1.95713 1.97606 1.90120 2.11706 2.07916 2.08695 2.08845 2.09734 2.09739 2.06459 2.07049 2.14797 2.13370 2.07053 2.07893 2.12922 2.07174 2.08213 2.09656 2.08904 2.09753 1.93677 1.91968 1.93160 1.86897 1.90438 1.90105 2.08220 2.09668 2.10426 2.08161 2.09542 2.10616 2.13559 1.94117 2.20628 2.97341 -0.13358 1.16232 -1.94467 3.07797 0.92412 -1.03837 -1.38705 2.74228 0.77979 0.02764 -3.09701 -1.30956 1.86359 2.82475 -0.28529 0.83258 -2.27746 0.89025 -2.34071 3.04689 -0.18407 -1.25531 1.79692 0.06511 -3.11357 -3.10641 -0.00191 3.10780 -0.03868 -0.00350 3.13321 -0.18850 3.01700 3.04395 -0.03374 -3.04726 0.08531 0.01090 -3.13972 3.11056 -0.01382 0.00540 -3.11899 0.65157 2.71531 -1.40797 -2.55209 -0.48835 1.67156 0.03319 -3.12323 -3.05093 0.07583 0.00525 -3.13849 -3.13144 0.00801 -0.00162 3.12894 -3.14106 -0.01050 -1.95425 2.26409 0.16267 1.18518 -0.87966 -2.98108 -0.00349 -3.13400 3.12008 -0.01043 0.01411 -3.13776 -3.11841 0.01289 -0.00826 3.13430 -3.13494 0.00762 1.74284 -1.38097 -2.44506 0.71432 -0.39001 2.76937 -0.01546 3.12516 3.13646 -0.00611</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">0.000022 0.000004 0.014978 0.002475</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.389389e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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 1 3 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 8 10 20 34 20 6 7 21 22 8 11 9 14 13 10 15 23 24 12 25 16 17 16 26 18 27 19 28 29 20 30 31 19 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.6744 1.9017 1.9664 1.4018 0.9963 1.2494 1.525 1.5384 1.1043 1.1109 1.4086 1.4163 1.4314 1.4191 1.4002 1.5151 1.4226 1.1027 1.1035 1.4173 1.0972 1.4183 1.5305 1.4122 1.0974 1.4106 1.0968 1.4101 1.0968 1.0957 1.5227 1.1043 1.1008 1.4111 1.0953 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 8 20 6 6 6 7 7 21 5 5 8 5 5 9 1 1 6 7 7 10 1 1 1 9 9 23 6 6 12 11 11 16 8 8 16 7 7 18 9 9 19 12 12 13 12 12 12 20 20 30 14 14 19 15 15 18 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 10 10 34 7 21 22 21 22 22 8 11 11 9 14 14 6 13 13 10 15 15 9 23 24 23 24 24 12 25 25 16 17 17 16 26 26 18 27 27 19 28 28 13 29 29 20 30 31 30 31 31 19 32 32 18 33 33 4 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">103.4129 102.9853 91.6626 109.3571 118.457 108.5712 108.0888 107.677 107.6963 105.643 121.0358 122.1581 116.7829 124.7889 116.6046 118.4151 119.0363 117.0914 123.84 125.7053 118.735 115.4675 117.9195 102.1727 101.3389 112.1375 113.2209 108.9317 121.2997 119.125 119.5748 119.6592 120.1652 120.1756 118.2943 118.6296 123.0682 122.2518 118.6328 119.1134 121.9954 118.7015 119.2977 120.1228 119.6925 120.1816 110.9807 109.984 110.6714 107.0824 109.1148 108.9162 119.3015 120.1309 120.5649 119.2672 120.0588 120.674 122.359 111.2229 126.4102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">2 2 10 10 2 2 2 8 8 8 34 34 7 7 21 21 22 22 6 6 21 21 22 22 5 5 11 11 5 5 8 8 5 5 14 14 5 5 9 9 1 1 6 6 7 7 7 15 15 15 7 7 10 10 6 6 25 25 11 11 17 17 11 11 11 16 16 16 8 8 26 26 7 7 27 27 9 9 28 28 12 12 30 30 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 8 10 10 10 10 10 10 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 14 14 14 14 13 13 13 13 10 10 10 10 10 10 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 13 6 13 9 23 24 9 23 24 4 17 8 11 8 11 8 11 9 14 9 14 9 14 1 13 1 13 12 25 12 25 10 15 10 15 18 27 18 27 16 26 16 26 1 23 24 1 23 24 19 28 19 28 16 17 16 17 13 29 13 29 20 30 31 20 30 31 12 29 12 29 19 32 19 32 18 33 18 33 3 4 3 4 3 4 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">170.361 -7.6536 66.5913 -111.4233 176.3395 52.9324 -59.5108 -79.4876 157.1053 44.6621 1.5757 -177.46 -75.028 106.7829 161.8482 -16.3409 47.707 -130.482 50.9965 -134.128 174.5651 -10.5594 -71.9349 102.9406 3.737 -178.3912 -177.9804 -0.1085 178.0604 -2.2161 -0.2014 179.522 -10.8066 172.8551 174.4031 -1.9351 -174.59 4.8925 0.6257 -179.8917 178.2197 -0.794 0.3096 -178.7041 37.3535 155.596 -80.6467 -146.2028 -27.9602 95.7971 1.9033 -178.9472 -174.8037 4.3459 0.3005 -179.8048 -179.4218 0.4729 -0.0915 179.2738 -179.9862 -0.6209 -112.2044 129.4873 9.0964 67.6897 -50.6185 -171.0094 -0.2017 -179.5638 178.7652 -0.5969 0.8091 -179.7803 -178.6711 0.7395 -0.4731 179.5818 -179.6177 0.4372 99.973 -79.0149 -139.9766 41.0355 -22.2379 158.7742 -0.887 179.0577 179.705</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="-1.412332"
                                 y3="-2.381437"
                                 z3="0.067197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.194607"
                                 y3="-3.614503"
                                 z3="-0.736949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.762048"
                                 y3="2.133257"
                                 z3="-0.833385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.983032"
                                 y3="-0.019327"
                                 z3="-1.408097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.098681"
                                 y3="0.109452"
                                 z3="1.618061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.159658"
                                 y3="-0.364195"
                                 z3="0.945939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.154971"
                                 y3="0.687876"
                                 z3="0.70966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.15621"
                                 y3="-1.557286"
                                 z3="0.218868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.658381"
                                 y3="0.07358"
                                 z3="-0.452808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.135063"
                                 y3="-1.165665"
                                 z3="-1.095321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.360996"
                                 y3="0.346142"
                                 z3="1.080474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.535268"
                                 y3="-0.156725"
                                 z3="0.500342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.316063"
                                 y3="-2.065188"
                                 z3="-0.356839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.70733"
                                 y3="1.916199"
                                 z3="1.12902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.721956"
                                 y3="0.6989"
                                 z3="-1.142885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.51691"
                                 y3="-1.365257"
                                 z3="-0.21193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.826992"
                                 y3="0.597087"
                                 z3="0.678706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.74752"
                                 y3="2.5244"
                                 z3="0.432439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.264738"
                                 y3="1.904817"
                                 z3="-0.710589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.560633"
                                 y3="0.788176"
                                 z3="-0.617307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.832065"
                                 y3="0.858976"
                                 z3="2.400224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.554099"
                                 y3="-0.722558"
                                 z3="2.20791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.932022"
                                 y3="-1.700191"
                                 z3="-1.655443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.391087"
                                 y3="-0.888737"
                                 z3="-1.873368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.377853"
                                 y3="1.286901"
                                 z3="1.626075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.282943"
                                 y3="-3.005101"
                                 z3="-0.920087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.311718"
                                 y3="2.403265"
                                 z3="2.020665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.124802"
                                 y3="0.227426"
                                 z3="-2.039976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.434006"
                                 y3="-1.747012"
                                 z3="-0.668154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.48706"
                                 y3="0.034923"
                                 z3="1.383271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.654306"
                                 y3="1.587321"
                                 z3="1.163812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.156522"
                                 y3="3.473119"
                                 z3="0.774335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.084194"
                                 y3="2.365272"
                                 z3="-1.259957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.24901"
                                 y3="2.320396"
                                 z3="-1.680902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2343999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.488122 0.000000 7.701719 8.278151 0.000000 6.975438 7.179064 2.238916 0.000000 2.950946 4.407166 6.667347 6.794222 0.000000 2.704183 3.902646 5.530394 5.378230 1.503165 0.000000 3.222569 4.639552 7.232929 7.479045 1.508481 2.553466 0.000000 1.778357 2.640158 5.995089 5.320765 2.512072 1.397179 3.259323 0.000000 2.801812 3.978106 7.710374 7.701455 2.592769 3.176395 1.407875 3.321565 0.000000 1.830817 2.647583 7.649944 7.216592 3.172137 3.174089 2.587270 2.670279 1.490776 0.000000 4.019672 5.051816 4.292294 4.409728 2.528840 1.402102 3.551944 2.411828 4.310526 4.386579 0.000000 4.551978 5.234414 3.461415 3.106858 3.811264 2.425927 4.770273 2.775016 5.285407 5.037469 1.402977 0.000000 2.779201 2.974613 5.452417 4.328666 3.802667 2.434724 4.556847 1.390921 4.514393 3.642083 2.807561 2.421456 0.000000 4.612392 6.029829 7.725915 8.326157 2.468045 3.667879 1.410582 4.592748 2.428955 3.843575 4.361045 5.672485 5.852086 0.000000 4.035733 5.015747 8.609965 8.738593 3.853809 4.534345 2.426414 4.688808 1.413656 2.448897 5.559151 6.525729 5.799973 2.769988 0.000000 4.068105 4.371511 4.203148 3.053539 4.312323 2.810591 5.185668 2.407357 5.376980 4.739311 2.436254 1.402932 1.397475 6.313381 6.637083 0.000000 6.057728 6.705075 2.349589 2.463969 5.038098 3.800634 5.982732 4.281053 6.604123 6.465336 2.511081 1.506186 3.803265 6.681332 7.766285 2.521972 0.000000 5.445525 6.750627 8.612087 9.277966 3.775450 4.886072 2.446607 5.651980 2.824253 4.307046 5.591216 6.831286 6.879473 1.391808 2.411379 7.401873 7.819745 0.000000 5.207028 6.315797 9.030511 9.471541 4.320864 5.240971 2.819427 5.691646 2.449543 3.756514 6.106247 7.208078 6.857946 2.410355 1.391304 7.545382 8.313627 1.399254 0.000000 6.796418 7.247116 1.377135 1.206578 6.122530 4.810434 6.846184 5.059577 7.256161 6.991304 3.649045 2.498816 4.328598 7.559456 8.299728 2.996399 1.501464 8.552301 8.896222 0.000000 4.034848 5.475884 6.585903 7.006431 1.115639 2.143503 2.153454 3.401959 3.477365 4.244503 2.610413 3.997516 4.557037 2.500060 4.575010 4.794392 4.973834 3.891747 4.749125 6.179943 0.000000 2.711942 4.143039 7.569602 7.503607 1.116946 2.158230 2.143624 2.752856 2.988761 3.383075 3.303182 4.467536 4.076570 3.075221 4.236505 4.779310 5.747701 4.301875 4.771614 6.903196 1.749162 0.000000 2.396047 2.743507 8.635382 8.095342 4.165546 4.255650 3.449693 3.615334 2.160434 1.111125 5.486595 6.076262 4.457109 4.569682 2.577276 5.646837 7.510660 4.782411 3.957899 7.963013 5.235226 4.216626 0.000000 2.448346 2.959705 6.933620 6.449941 3.643070 3.260130 3.121099 2.686734 2.133091 1.111551 4.221856 4.646139 3.318517 4.314452 2.913271 4.273159 5.995757 4.745422 4.172993 6.309730 4.650870 4.087911 1.755115 0.000000 4.865381 6.018737 4.268259 4.889759 2.742202 2.161643 3.698580 3.400300 4.699477 5.075594 1.087654 2.165858 3.895159 4.163148 5.832747 3.421937 2.715075 5.406072 6.138457 3.925758 2.380371 3.601777 6.185960 4.964527 0.000000 2.937379 2.557961 6.205998 4.779504 4.670628 3.423187 5.302208 2.159378 5.023013 3.885485 3.903737 3.420407 1.096258 6.658852 6.230431 2.171002 4.690851 7.596727 7.411339 5.022338 5.516232 4.800331 4.473194 3.540929 4.991315 0.000000 5.245789 6.713114 7.632606 8.416575 2.625857 3.862845 2.164685 5.002310 3.415505 4.741080 4.313298 5.688427 6.227391 1.090309 3.860269 6.519347 6.538111 2.144449 3.394479 7.536353 2.172157 3.221772 5.544087 5.181538 3.874907 7.128817 0.000000 4.313217 5.004432 9.168651 9.133061 4.748954 5.255692 3.413612 5.158938 2.166371 2.606173 6.312312 7.138440 6.139384 3.860533 1.090571 7.070412 8.411831 3.395772 2.144876 8.819025 5.563843 5.055247 2.299195 2.957495 6.696389 6.398991 4.950793 0.000000 4.942694 4.991624 4.104569 2.435548 5.405413 3.903695 6.250097 3.400993 6.362241 5.615600 3.425838 2.168439 2.164217 7.373260 7.577311 1.093134 2.731899 8.427964 8.521051 2.774717 5.865618 5.848285 6.442301 5.046850 4.323873 2.504662 7.580758 7.931953 0.000000 6.509506 7.077781 3.064668 2.835607 5.591170 4.367718 6.707956 4.758910 7.377670 7.171983 3.156077 2.150764 4.182544 7.440638 8.614538 2.895973 1.117197 8.655050 9.191013 2.138952 5.477805 6.144055 8.202876 6.783175 3.360591 4.981322 7.227634 9.269296 2.914200 0.000000 6.528738 7.360966 2.348177 3.310823 4.998132 4.008547 5.896012 4.797723 6.689910 6.797015 2.608973 2.175807 4.595713 6.370226 7.779421 3.450225 1.116115 7.496669 8.144043 2.152312 4.710279 5.792509 7.882617 6.388374 2.342259 5.572821 6.082220 8.522212 3.810828 1.775269 0.000000 6.504341 7.828876 9.160834 10.024552 4.623475 5.777875 3.430447 6.649299 3.912438 5.394463 6.349387 7.617801 7.867756 2.156376 3.400128 8.301644 8.486295 1.088229 2.162471 9.226829 4.530924 5.141152 5.845200 5.803770 6.011183 8.627061 2.470066 4.296030 9.324519 9.322205 8.044685 0.000000 6.146150 7.152631 9.858209 10.346850 5.408884 6.309830 3.908119 6.710828 3.433353 4.603476 7.148075 8.216771 7.836318 3.399759 2.155503 8.531822 9.289463 2.162458 1.088730 9.794025 5.809170 5.832869 4.616952 4.960231 7.158919 8.336477 4.295410 2.469666 9.477386 10.199318 9.101717 2.495244 0.000000 8.338858 8.811031 0.995208 2.370542 7.487631 6.325253 7.949770 6.676987 8.311632 8.186578 5.161350 4.272979 6.037761 8.447626 9.132193 4.817290 3.249566 9.243667 9.572127 1.988164 7.467986 8.406231 9.115649 7.377429 5.195196 6.683520 8.418615 9.611338 4.567681 3.897834 3.342585 9.788820 10.341872 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4906974 0.1877751 0.1532368</array>
                  </module>
               </module>
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               <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>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="1.44742"
                                 y3="0.272351"
                                 z3="1.120058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.631726"
                                 y3="-0.285057"
                                 z3="0.576475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.342827"
                                 y3="-2.206364"
                                 z3="-0.238157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.685947"
                                 y3="2.027883"
                                 z3="1.074931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.746123"
                                 y3="0.753222"
                                 z3="-1.170147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.574123"
                                 y3="-1.527773"
                                 z3="-0.104592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.965444"
                                 y3="0.451556"
                                 z3="0.721658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.740879"
                                 y3="2.640721"
                                 z3="0.366843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.283246"
                                 y3="1.991657"
                                 z3="-0.762668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.463479"
                                 y3="0.948773"
                                 z3="-0.628664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.80196"
                                 y3="0.939094"
                                 z3="2.36094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.567007"
                                 y3="-0.642781"
                                 z3="2.195321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.892516"
                                 y3="-1.66164"
                                 z3="-1.69815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.245446"
                                 y3="-0.95014"
                                 z3="-1.761517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.491918"
                                 y3="1.238416"
                                 z3="1.638377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.239318"
                                 y3="-3.159647"
                                 z3="-0.771843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.281453"
                                 y3="2.524556"
                                 z3="1.965248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.163126"
                                 y3="0.251329"
                                 z3="-2.051754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.487264"
                                 y3="-1.953425"
                                 z3="-0.535427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.734365"
                                 y3="-0.234674"
                                 z3="1.118378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.863981"
                                 y3="1.307789"
                                 z3="1.406008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.138592"
                                 y3="3.60564"
                                 z3="0.699173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.112812"
                                 y3="2.439795"
                                 z3="-1.319867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.481019"
                                 y3="2.596404"
                                 z3="-1.709627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2343999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.674366 0.000000 7.482634 8.026704 0.000000 7.239495 7.324232 2.323970 0.000000 3.139558 4.724497 6.172106 6.864478 0.000000 2.863703 4.119177 5.138250 5.485540 1.524953 0.000000 3.443892 4.967541 6.665072 7.512623 1.538433 2.632116 0.000000 1.901671 2.810172 5.708478 5.503178 2.554328 1.408601 3.368741 0.000000 2.992095 4.257852 7.188361 7.767310 2.632178 3.269965 1.431363 3.454802 0.000000 1.966435 2.854826 7.187715 7.303069 3.202174 3.230974 2.622183 2.774926 1.515140 0.000000 4.169475 5.200792 3.915232 4.445739 2.574977 1.416298 3.643462 2.405826 4.414075 4.439590 0.000000 4.688622 5.308680 3.323181 3.227158 3.878832 2.469888 4.884298 2.787733 5.416486 5.117048 1.417310 0.000000 2.828844 2.958702 5.364756 4.621022 3.866043 2.478218 4.675178 1.400239 4.648292 3.734833 2.828377 2.452817 0.000000 4.835933 6.367628 7.125125 8.329232 2.517167 3.766950 1.419125 4.713415 2.448656 3.882512 4.490952 5.820292 5.990332 0.000000 4.203029 5.267938 8.087284 8.801166 3.903606 4.649078 2.455685 4.840076 1.422577 2.484556 5.696416 6.693704 5.960299 2.790897 0.000000 4.152039 4.355915 4.219660 3.352308 4.379355 2.855012 5.302108 2.414483 5.509069 4.821689 2.451464 1.418279 1.412238 6.457732 6.803224 0.000000 6.219053 6.778293 2.414365 2.477496 5.129110 3.867470 6.108081 4.318243 6.744550 6.553032 2.555637 1.530516 3.855373 6.844750 7.945954 2.556601 0.000000 5.671613 7.082840 8.014945 9.282314 3.842798 5.013394 2.477961 5.804933 2.853806 4.360601 5.752822 7.015285 7.050130 1.410617 2.434136 7.581415 8.019086 0.000000 5.409354 6.609777 8.470648 9.505836 4.389378 5.376275 2.858742 5.858497 2.477430 3.810337 6.272257 7.402268 7.039261 2.435046 1.410057 7.735824 8.521503 1.411114 0.000000 6.900386 7.269513 1.401826 1.249375 6.029049 4.756393 6.728053 5.068914 7.174307 6.923237 3.551364 2.515952 4.454869 7.428392 8.229764 3.158734 1.522705 8.435948 8.809698 0.000000 4.212063 5.784731 6.060341 7.033672 1.104302 2.148865 2.148954 3.424719 3.491395 4.255340 2.654062 4.058702 4.609699 2.527585 4.601219 4.854093 5.064887 3.938172 4.794181 6.054971 0.000000 2.847068 4.492426 7.124533 7.623003 1.110862 2.147428 2.154010 2.756133 2.996885 3.392977 3.328728 4.514199 4.102895 3.104794 4.245438 4.818898 5.829003 4.341709 4.802907 6.846510 1.764951 0.000000 2.448901 2.887082 8.162040 8.161063 4.200810 4.299421 3.493876 3.692025 2.184173 1.102652 5.524279 6.130754 4.512918 4.620089 2.615146 5.695743 7.573155 4.847084 4.019432 7.878370 5.254564 4.237235 0.000000 2.436770 2.931375 6.403169 6.402492 3.564133 3.170217 3.123419 2.620969 2.198131 1.103496 4.129102 4.576134 3.255439 4.357648 3.082944 4.203352 5.940057 4.863269 4.345123 6.122177 4.556373 3.981763 1.795296 0.000000 5.036019 6.202600 3.787512 4.835515 2.782280 2.173140 3.777389 3.404863 4.793109 5.123897 1.097231 2.178937 3.925573 4.288973 5.963245 3.443968 2.752790 5.564658 6.299596 3.748806 2.423545 3.634022 6.226234 4.882849 0.000000 2.885951 2.383003 6.211378 5.165707 4.707559 3.449147 5.386995 2.153481 5.117735 3.944067 3.924437 3.466992 1.097398 6.762303 6.350103 2.211321 4.764776 7.729375 7.552134 5.224445 5.548046 4.797305 4.491560 3.469211 5.021546 0.000000 5.468610 7.061344 7.034106 8.406960 2.667637 3.948043 2.169932 5.104495 3.439535 4.780988 4.437484 5.827687 6.353897 1.096797 3.887619 6.654489 6.698325 2.167560 3.425301 7.396322 2.204351 3.255056 5.596259 5.199576 3.999916 7.224794 0.000000 4.435641 5.194200 8.684965 9.214532 4.795581 5.365933 3.445514 5.306806 2.173802 2.633743 6.445080 7.305156 6.296420 3.887719 1.096822 7.235134 8.591015 3.425945 2.169081 8.770971 5.589483 5.057362 2.323561 3.168694 6.824290 6.516082 4.984431 0.000000 5.008098 4.912170 4.328572 2.874799 5.475085 3.950691 6.368185 3.413665 6.496811 5.700602 3.443207 2.179845 2.179669 7.520147 7.749238 1.095730 2.755513 8.611987 8.717577 3.063404 5.929001 5.892405 6.491429 4.990834 4.346801 2.562055 7.719053 8.104854 0.000000 6.680678 7.102432 3.237052 2.687999 5.846701 4.537222 6.956414 4.809551 7.578114 7.267512 3.325821 2.171932 4.150937 7.757711 8.839228 2.799001 1.104327 8.981228 9.476930 2.127459 5.794186 6.405751 8.254597 6.675614 3.599147 4.933939 7.586319 9.457868 2.691549 0.000000 6.692988 7.463869 2.447123 3.306343 5.074652 4.057318 6.064069 4.816224 6.894913 6.938154 2.644554 2.178012 4.626962 6.597705 8.053434 3.462089 1.100802 7.790409 8.458614 2.151321 4.776907 5.824378 8.006469 6.421659 2.384427 5.620487 6.289645 8.803787 3.814001 1.794295 0.000000 6.736464 8.171768 8.553082 10.008401 4.692831 5.907309 3.463774 6.803588 3.949005 5.455159 6.518549 7.809595 8.043876 2.177312 3.432881 8.488728 8.696214 1.095302 2.182395 9.100424 4.583126 5.186577 5.919805 5.931308 6.179684 8.766693 2.494124 4.338156 9.517411 9.677453 8.355890 0.000000 6.336963 7.427036 9.309333 10.379768 5.483757 6.453471 3.953851 6.885006 3.463867 4.658658 7.327189 8.426079 8.026965 3.434298 2.175956 8.735415 9.515022 2.183475 1.095207 9.716289 5.863778 5.867841 4.679165 5.161709 7.336006 8.485496 4.337714 2.495385 9.689017 10.491174 9.449585 2.526820 0.000000 8.044876 8.467555 0.996268 2.403666 6.917433 5.881984 7.264071 6.344203 7.654516 7.604732 4.755109 4.116912 5.922842 7.709889 8.448327 4.818841 3.282885 8.480171 8.835995 1.970654 6.872122 7.894274 8.514698 6.735953 4.689135 6.672345 7.696811 8.963128 4.802837 4.009588 3.427600 9.006584 9.603023 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4422707 0.1911839 0.1519065</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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 59114 LenC2= 10152 LenP2D= 32437.</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= 236 RedAO= T EigKep= 5.75D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 225 225 225 226 226 MxSgAt= 34 MxSgA2= 34.</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">-1240.05655415709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.75873518022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.297818976875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.23656140028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.477826220067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.43625618701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199694786728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.54942347476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113167287750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56026733789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010843863132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56326347759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002996139699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56377890787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515430278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56383103004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052122168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56383897083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007940791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56384070668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001735845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379677035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043936321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379713637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379706392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000072454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379748375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000419827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379750752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379750830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379750840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.56379750840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1240.56379751</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.236971547754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.128619769953e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.042082329060e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 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">3.44960353e-04 2.19687874e+00 6.94483230e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046521914 0.080298094 0.094707163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025701120 -0.139564221 -0.087675989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637442 0.030925432 0.002019626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018887340 -0.055843990 -0.039112841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451732 0.000016196 0.019657795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761461 0.004304661 0.009914557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145638 0.007907024 0.009257542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027381824 0.020787060 0.003023227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010966688 0.005440552 -0.006376271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008695989 0.017638547 -0.031334846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000921844 -0.003245959 -0.002554103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005513537 0.004335553 0.002029776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000355505 -0.014908669 -0.009015131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001665657 0.001502506 0.002923593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158219 -0.003584954 -0.003364832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004218233 -0.004538646 -0.003579093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004118656 0.004915195 0.020723845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005202267 0.009448231 0.001589372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008304607 0.006798800 -0.004263888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007795151 0.039807938 0.028948352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451944 -0.001905881 -0.007123287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331413 0.000137141 -0.003918610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001833389 -0.001779213 0.007373953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004497178 -0.005746709 0.004922392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022399 0.004710145 0.003505051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002526440 -0.000612093 0.000530825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001918805 0.000639377 0.003544655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001036709 -0.002637840 -0.003262339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000798610 -0.000161232 0.000183313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873075 0.000931299 -0.005679522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001216284 -0.007387036 -0.006915755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001900860 0.004282508 0.001697937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003498411 0.001718905 -0.002492115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280139 -0.004628723 0.000115647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.139564221</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024039304</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61086530482</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088870982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023405003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088749458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001215241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088888622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001391642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088900304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088903075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088903207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088903217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088903220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61088903225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1240.61088903</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.235404696048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.060571525183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009108243485e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   939524096 MDV=   548272998</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272998 LenY=   548216861</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="236">-88.188933 -18.822133 -18.777684 -18.727232 -10.050377 -9.940708 -9.940091 -9.939229 -9.939092 -9.938084 -9.936287 -9.933141 -9.927925 -9.924086 -9.920128 -9.919723 -9.919406 -9.919195 -9.918772 -9.918394 -7.785726 -5.806194 -5.804341 -5.798608 -1.027377 -0.947712 -0.879560 -0.809574 -0.796296 -0.749895 -0.726093 -0.723575 -0.692366 -0.684900 -0.659851 -0.628621 -0.605570 -0.571587 -0.562665 -0.557767 -0.532040 -0.524357 -0.467242 -0.464400 -0.460552 -0.441061 -0.429403 -0.425017 -0.423287 -0.421885 -0.406312 -0.402154 -0.390470 -0.388187 -0.385644 -0.369971 -0.368657 -0.362277 -0.354921 -0.347126 -0.344269 -0.331774 -0.325758 -0.317541 -0.313998 -0.310460 -0.306680 -0.286727 -0.249724 -0.239128 -0.238523 -0.233230 -0.232482 -0.202868 -0.183642 -0.073994 -0.063387 -0.057679 -0.050180 -0.045212 -0.024987 -0.015639 0.000512 0.029110 0.072178 0.073826 0.085597 0.090941 0.099945 0.103680 0.111070 0.119973 0.120963 0.126492 0.131345 0.138802 0.147230 0.147930 0.150837 0.160883 0.165292 0.175157 0.180265 0.184676 0.189285 0.207978 0.213464 0.220906 0.229585 0.235605 0.243390 0.248413 0.261380 0.266225 0.279218 0.286261 0.290241 0.295895 0.309050 0.316225 0.320574 0.325251 0.329828 0.339470 0.345130 0.347996 0.349023 0.354346 0.357008 0.363756 0.372638 0.373341 0.381671 0.388117 0.390758 0.394793 0.400589 0.407587 0.411496 0.420194 0.422874 0.437951 0.446739 0.456537 0.461694 0.467121 0.476900 0.489305 0.494434 0.504299 0.513404 0.525390 0.529823 0.540470 0.569921 0.572556 0.591887 0.595153 0.609551 0.612113 0.622578 0.632662 0.636680 0.655258 0.678776 0.683673 0.696107 0.697564 0.716685 0.726845 0.751466 0.767437 0.778768 0.790009 0.803199 0.810288 0.821930 0.831825 0.867300 0.878154 0.884797 0.910217 0.922461 0.938013 0.942135 0.970637 0.977961 0.991868 0.999917 1.013487 1.023262 1.045452 1.047483 1.070803 1.076813 1.091358 1.120647 1.144096 1.147994 1.191529 1.214886 1.232621 1.267485 1.281985 1.300138 1.341133 1.394859 1.444022 1.458865 1.564733 1.581647 1.650293 5.087712 5.143270 5.175967 7.528932 22.267158 22.340087 22.415615 22.522615 22.544935 22.563295 22.577649 22.612563 22.627063 22.655414 22.674010 22.677414 22.681905 22.704327 22.772441 22.791450 41.436104 41.463091 41.505928 191.791992</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="236">121.096414 29.116258 29.117178 29.120960 15.957891 15.952421 15.954349 15.954785 15.955873 15.955453 15.955523 15.954808 15.955538 15.953802 15.954601 15.954199 15.954418 15.955320 15.955876 15.954733 18.399015 17.462307 17.466483 17.473965 2.514196 2.857799 2.533095 1.543035 1.486498 1.573940 1.641647 1.530973 1.635929 1.876925 1.715414 1.642626 1.914053 1.860389 1.507196 1.446508 1.561840 1.562152 1.221126 1.165623 1.350213 1.444686 1.320518 1.536886 1.811428 1.583598 1.242501 1.369171 1.234003 1.277383 1.419009 1.338420 1.656638 1.609096 1.539608 2.004101 1.443271 1.304496 1.440309 1.653560 1.386197 1.433702 1.788875 2.399670 1.966438 1.352192 1.210609 1.252169 1.607613 2.151261 2.251595 1.797738 1.976721 1.403296 1.430341 1.713195 2.352630 2.231426 2.569236 1.556407 1.520832 1.649415 1.211624 1.356102 1.453346 1.543636 1.466386 1.445221 1.247789 1.181248 1.259946 1.222484 1.305390 1.214301 1.363519 1.395869 1.480377 1.336720 1.375513 1.530595 1.415351 1.345815 1.157974 1.349768 1.325532 1.388360 1.134574 1.354357 1.484876 1.364938 1.418369 1.567648 1.442188 1.535486 1.752507 1.673258 1.767375 2.015663 1.582823 1.919650 1.712955 1.941939 1.573603 2.067858 1.932018 1.659461 1.610215 1.581303 1.928888 2.238983 1.990933 1.860972 2.197656 1.910578 1.873662 1.826032 2.048359 1.772055 1.865333 2.058279 2.151551 2.101747 2.703178 2.379222 2.173577 2.298660 1.994589 2.106461 1.977853 2.144436 1.890644 2.426377 2.483181 2.791861 2.813544 2.861336 2.876208 2.232989 2.195080 2.470130 2.252665 2.457589 2.452888 2.331322 2.455160 2.320529 2.505590 2.538127 2.525878 2.787250 2.443757 2.628950 2.557330 2.677372 2.884129 2.907165 2.791426 2.981630 2.747361 2.923609 2.863333 2.756536 2.840382 3.239038 2.949236 3.206591 2.960605 2.944915 3.001480 2.929109 2.870773 2.777105 2.795224 2.693546 2.955574 2.836185 2.685490 2.951916 2.807019 2.916693 2.766608 2.931354 2.920963 3.099116 2.919101 4.449338 4.785267 5.092806 13.857304 13.855080 13.857168 29.812052 57.411252 57.407857 57.400192 57.413248 57.410378 57.405164 57.409224 57.399387 57.392120 57.400342 57.398358 57.387694 57.392731 57.397342 57.384566 57.387740 105.854717 105.854345 105.844332 495.459110</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.235404696048D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7462.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T04:25:02.000+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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.838874 -0.686780 -0.415101 -0.203460 -0.800331 0.616728 0.413504 -0.440852 0.334231 -0.912725 -0.652612 0.494393 -0.236011 -0.424416 -0.369222 -0.365181 -0.642933 -0.244110 -0.251848 0.199460 0.238049 0.253588 0.294888 0.306362 0.255088 0.289968 0.232344 0.238828 0.280505 0.253356 0.254988 0.236538 0.237139 0.376750</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">-9.94071 -9.94009 -9.93923 -9.93909 -9.93808 -9.93629 -9.93314 -9.92792 -9.92409 -9.92013 -9.91972 -9.91941 -9.91920 -9.91877 -9.91839 -7.78573 -5.80619 -5.80434 -5.79861 -1.02738 -0.94771 -0.87956 -0.80957 -0.79630 -0.74989 -0.72609 -0.72357 -0.69237 -0.68490 -0.65985 -0.62862 -0.60557 -0.57159 -0.56266 -0.55777 -0.53204 -0.52436 -0.46724 -0.46440 -0.46055 -0.44106 -0.42940 -0.42502 -0.42329 -0.42188 -0.40631 -0.40215 -0.39047 -0.38819 -0.38564 -0.36997 -0.36866 -0.36228 -0.35492 -0.34713 -0.34427 -0.33177 -0.32576 -0.31754 -0.31400 -0.31046 -0.30668 -0.28673 -0.24972 -0.23913 -0.23852 -0.23323 -0.23248 -0.20287 -0.18364</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.07399 -0.06339 -0.05768 -0.05018 -0.04521 -0.02499 -0.01564 0.00051 0.02911 0.07218 0.07383 0.08560 0.09094 0.09994 0.10368 0.11107 0.11997 0.12096 0.12649 0.13135 0.13880 0.14723 0.14793 0.15084 0.16088 0.16529 0.17516 0.18026 0.18468 0.18928 0.20798 0.21346 0.22091 0.22958 0.23561 0.24339 0.24841 0.26138 0.26622 0.27922 0.28626 0.29024 0.29590 0.30905 0.31623 0.32057 0.32525 0.32983 0.33947 0.34513 0.34800 0.34902 0.35435 0.35701 0.36376 0.37264 0.37334 0.38167 0.38812 0.39076 0.39479 0.40059 0.40759 0.41150 0.42019 0.42287 0.43795 0.44674 0.45654 0.46169 0.46712 0.47690 0.48931 0.49443 0.50430 0.51340 0.52539 0.52982 0.54047 0.56992 0.57256 0.59189 0.59515 0.60955 0.61211 0.62258 0.63266 0.63668 0.65526 0.67878 0.68367 0.69611 0.69756 0.71668 0.72685 0.75147 0.76744 0.77877 0.79001 0.80320 0.81029 0.82193 0.83182 0.86730 0.87815 0.88480 0.91022 0.92246 0.93801 0.94213 0.97064 0.97796 0.99187 0.99992 1.01349 1.02326 1.04545 1.04748 1.07080 1.07681 1.09136 1.12065 1.14410 1.14799 1.19153 1.21489 1.23262 1.26748 1.28198 1.30014 1.34113 1.39486 1.44402 1.45886 1.56473 1.58165 1.65029 5.08771 5.14327 5.17597 7.52893 22.26716 22.34009 22.41562 22.52261 22.54494 22.56330 22.57765 22.61256 22.62706 22.65541 22.67401 22.67741 22.68191 22.70433 22.77244 22.79145 41.43610 41.46309 41.50593 191.79199</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="236">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="236">-88.18893 -18.82213 -18.77768 -18.72723 -10.05038 -9.94071 -9.94009 -9.93923 -9.93909 -9.93808 -9.93629 -9.93314 -9.92792 -9.92409 -9.92013 -9.91972 -9.91941 -9.91920 -9.91877 -9.91839 -7.78573 -5.80619 -5.80434 -5.79861 -1.02738 -0.94771 -0.87956 -0.80957 -0.79630 -0.74989 -0.72609 -0.72357 -0.69237 -0.68490 -0.65985 -0.62862 -0.60557 -0.57159 -0.56266 -0.55777 -0.53204 -0.52436 -0.46724 -0.46440 -0.46055 -0.44106 -0.42940 -0.42502 -0.42329 -0.42188 -0.40631 -0.40215 -0.39047 -0.38819 -0.38564 -0.36997 -0.36866 -0.36228 -0.35492 -0.34713 -0.34427 -0.33177 -0.32576 -0.31754 -0.31400 -0.31046 -0.30668 -0.28673 -0.24972 -0.23913 -0.23852 -0.23323 -0.23248 -0.20287 -0.18364 -0.07399 -0.06339 -0.05768 -0.05018 -0.04521 -0.02499 -0.01564 0.00051 0.02911 0.07218 0.07383 0.08560 0.09094 0.09994 0.10368 0.11107 0.11997 0.12096 0.12649 0.13135 0.13880 0.14723 0.14793 0.15084 0.16088 0.16529 0.17516 0.18026 0.18468 0.18928 0.20798 0.21346 0.22091 0.22958 0.23561 0.24339 0.24841 0.26138 0.26622 0.27922 0.28626 0.29024 0.29590 0.30905 0.31623 0.32057 0.32525 0.32983 0.33947 0.34513 0.34800 0.34902 0.35435 0.35701 0.36376 0.37264 0.37334 0.38167 0.38812 0.39076 0.39479 0.40059 0.40759 0.41150 0.42019 0.42287 0.43795 0.44674 0.45654 0.46169 0.46712 0.47690 0.48931 0.49443 0.50430 0.51340 0.52539 0.52982 0.54047 0.56992 0.57256 0.59189 0.59515 0.60955 0.61211 0.62258 0.63266 0.63668 0.65526 0.67878 0.68367 0.69611 0.69756 0.71668 0.72685 0.75147 0.76744 0.77877 0.79001 0.80320 0.81029 0.82193 0.83182 0.86730 0.87815 0.88480 0.91022 0.92246 0.93801 0.94213 0.97064 0.97796 0.99187 0.99992 1.01349 1.02326 1.04545 1.04748 1.07080 1.07681 1.09136 1.12065 1.14410 1.14799 1.19153 1.21489 1.23262 1.26748 1.28198 1.30014 1.34113 1.39486 1.44402 1.45886 1.56473 1.58165 1.65029 5.08771 5.14327 5.17597 7.52893 22.26716 22.34009 22.41562 22.52261 22.54494 22.56330 22.57765 22.61256 22.62706 22.65541 22.67401 22.67741 22.68191 22.70433 22.77244 22.79145 41.43610 41.46309 41.50593 191.79199</array>
                        <matrix cols="236"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">0.74118 1.22712 0.98099 1.00315 1.12394 0.84030 1.79702 1.79305 1.80031 0.21038 0.21053 0.20964 0.68854 0.64155 0.73159 0.48196 0.33480 0.52999 1.13286 0.85897 0.97623 1.02206 1.20555 0.98500 1.06174 0.51471 0.41230 0.43716 1.13239 0.85935 0.95762 0.88239 1.24772 1.06571 1.12618 0.49769 0.29384 0.34446 1.13255 0.85915 0.97860 0.85005 1.02253 1.20930 1.14125 0.33846 0.39123 0.30438 1.17420 0.81410 0.71425 0.78045 0.87428 0.93229 0.89193 0.12890 0.27804 0.18416 1.17437 0.81390 0.75386 0.36958 0.90607 0.87517 0.80630 -0.13162 -0.21992 0.05952 1.17441 0.81388 0.75388 0.41046 0.82994 0.87906 0.86086 0.04216 -0.09312 -0.07677 1.17444 0.81374 0.73724 0.65174 0.84816 0.87261 0.84959 0.09956 0.10803 0.24604 1.17438 0.81392 0.75005 0.43139 0.85772 0.85079 0.87562 -0.02121 -0.03762 -0.03474 1.17437 0.81398 0.71498 0.85979 0.94728 0.83827 0.84676 0.31882 0.11415 0.22817 1.17438 0.81393 0.75034 0.58235 0.90545 0.89595 0.81479 0.15470 0.25736 0.25687 1.17441 0.81399 0.75658 0.39451 0.88386 0.87808 0.81235 -0.15772 -0.12145 0.10293 1.17437 0.81401 0.75306 0.55199 0.89688 0.92231 0.79857 -0.10149 0.20722 0.20884 1.17439 0.81403 0.75371 0.54871 0.85308 0.88104 0.87858 0.16732 0.11914 0.22331 1.17440 0.81402 0.75436 0.55005 0.84536 0.88862 0.87341 0.13079 0.13814 0.20666 1.17438 0.81402 0.75105 0.58102 0.93340 0.87645 0.80246 0.17534 0.07323 0.18794 1.17419 0.81416 0.72413 0.72130 0.90058 0.94188 0.86804 0.14377 0.21745 0.12147 1.17441 0.81414 0.75554 0.52935 0.84637 0.89881 0.86060 0.11655 0.16963 0.07388 1.17441 0.81415 0.75522 0.53437 0.86108 0.88029 0.86530 0.18670 0.06469 0.10862 1.17472 0.81394 0.81281 0.24212 0.74136 0.78006 0.88888 0.15654 0.06809 0.11051 0.51433 0.24950 0.50723 0.24503 0.50784 0.21085 0.50338 0.18040 0.51516 0.23707 0.50201 0.19272 0.51680 0.25547 0.51578 0.24543 0.51179 0.22145 0.50554 0.24447 0.50941 0.24828 0.51553 0.25093 0.51532 0.24957 0.47278 0.14787</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.653970 -0.606605 -0.407358 -0.227507 -0.772594 0.592760 0.405241 -0.401152 0.339694 -0.856562 -0.606127 0.462445 -0.225767 -0.413313 -0.375817 -0.369287 -0.626952 -0.239286 -0.244826 0.210964 0.236173 0.247734 0.281310 0.316227 0.247772 0.305265 0.227737 0.238792 0.266759 0.249992 0.242311 0.233542 0.235107 0.379357</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">-3.34635317e-01 2.24140873e+00 9.07949162e-01</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">-0.8506 5.6971 2.3078</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2053</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.9334 -136.6304 -119.4639</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7134 6.7674 -5.9470</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.4091 -12.2878 4.8787 -2.7134 6.7674 -5.9470</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-35.8131 170.6946 4.1550 29.9021 69.8385 3.3014 -3.7621 46.1997 19.9105 -13.1978</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6289.1059 -2722.0258 -754.3876 137.9899 348.2862 -69.0089 -195.0405 41.7555 -98.1205 -1252.7752 -1133.0890 -509.6529 -132.8227 -110.0700 83.3229</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">-1240.610889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.967E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.082E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.5085192,-9.135687,3.6271678,-2.0173222,5.0314024,-4.4214802</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3346353 2.2414087 0.9079492</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="-1.44890914"
                        y3="-2.53893191"
                        z3="0.07483555">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002199 -0.000000731 -0.000005826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002571 0.000002168 0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000788 -0.000000737 0.000012102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000388 0.000003791 0.000003117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003265 -0.000000866 -0.000000179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005133 -0.000003014 -0.000005125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000941 -0.000002442 -0.000001400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002812 0.000009515 0.000004792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000342 0.000003597 0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005324 -0.000010473 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004263 -0.000001390 -0.000002364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008866 0.000015486 0.000013564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008147 -0.000001176 -0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001620 -0.000002266 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001964 -0.000004750 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005445 0.000004792 -0.000004735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012593 -0.000006017 0.000023222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002053 -0.000002743 -0.000001722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000979 -0.000001190 -0.000000059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002536 0.000010224 -0.000009618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001221 -0.000000567 -0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000917 -0.000001835 -0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000651 -0.000000606 -0.000000729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000403 0.000000047 -0.000001032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000193 -0.000000514 -0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002386 0.000000865 -0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002503 -0.000001890 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000369 -0.000001702 -0.000001462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003908 -0.000002184 0.000001693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001880 -0.000003368 -0.000007498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006306 -0.000001666 -0.000007178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002269 -0.000002849 -0.000000390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000833 -0.000003209 -0.000001681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008214 0.000007699 -0.000003318</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05376604"
                        y3="-3.77106169"
                        z3="-0.98781209"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.18129176"
                        y3="2.31072883"
                        z3="-0.80347974"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03517655"
                        y3="0.26643137"
                        z3="-1.50531088"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.07689799"
                        y3="0.16984483"
                        z3="1.6178726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20128119"
                        y3="-0.39052306"
                        z3="1.00327711"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13360516"
                        y3="0.78120085"
                        z3="0.68171488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19907746"
                        y3="-1.62211374"
                        z3="0.31965646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66339255"
                        y3="0.1382587"
                        z3="-0.48222226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12313377"
                        y3="-1.12721624"
                        z3="-1.11652766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44741983"
                        y3="0.27235084"
                        z3="1.12005817"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63172608"
                        y3="-0.28505668"
                        z3="0.57647544"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34282707"
                        y3="-2.2063645"
                        z3="-0.23815724"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.68594717"
                        y3="2.0278829"
                        z3="1.07493104"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74612258"
                        y3="0.75322219"
                        z3="-1.17014719"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.57412313"
                        y3="-1.52777329"
                        z3="-0.10459234"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96544369"
                        y3="0.45155614"
                        z3="0.72165754"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74087901"
                        y3="2.64072109"
                        z3="0.36684284"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28324632"
                        y3="1.99165657"
                        z3="-0.76266846"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.46347933"
                        y3="0.94877279"
                        z3="-0.62866358"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.80196032"
                        y3="0.93909354"
                        z3="2.36093992"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.56700749"
                        y3="-0.64278079"
                        z3="2.19532096"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.89251558"
                        y3="-1.6616398"
                        z3="-1.6981497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24544581"
                        y3="-0.95013958"
                        z3="-1.76151691"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.49191804"
                        y3="1.23841615"
                        z3="1.63837721"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.23931775"
                        y3="-3.15964669"
                        z3="-0.77184307"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.28145291"
                        y3="2.52455615"
                        z3="1.96524765"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16312566"
                        y3="0.2513289"
                        z3="-2.05175382"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.48726429"
                        y3="-1.95342521"
                        z3="-0.53542657"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.73436496"
                        y3="-0.2346742"
                        z3="1.11837811"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.86398101"
                        y3="1.30778931"
                        z3="1.40600812"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.13859167"
                        y3="3.60563985"
                        z3="0.69917267"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11281223"
                        y3="2.43979514"
                        z3="-1.31986724"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48101927"
                        y3="2.59640425"
                        z3="-1.70962652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2343999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.44891"
                        y3="-2.53893"
                        z3="0.07484"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.05377"
                        y3="-3.77106"
                        z3="-0.98781"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.18129"
                        y3="2.31073"
                        z3="-0.80348"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.03518"
                        y3="0.26643"
                        z3="-1.50531"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.0769"
                        y3="0.16985"
                        z3="1.61787"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.20128"
                        y3="-0.39052"
                        z3="1.00328"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13361"
                        y3="0.7812"
                        z3="0.68172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19908"
                        y3="-1.62211"
                        z3="0.31966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.66339"
                        y3="0.13826"
                        z3="-0.48222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12313"
                        y3="-1.12722"
                        z3="-1.11653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44742"
                        y3="0.27235"
                        z3="1.12006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63173"
                        y3="-0.28506"
                        z3="0.57648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34283"
                        y3="-2.20636"
                        z3="-0.23816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.68595"
                        y3="2.02788"
                        z3="1.07493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74612"
                        y3="0.75322"
                        z3="-1.17015"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.57412"
                        y3="-1.52777"
                        z3="-0.10459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96544"
                        y3="0.45156"
                        z3="0.72166"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.74088"
                        y3="2.64072"
                        z3="0.36684"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.28325"
                        y3="1.99166"
                        z3="-0.76267"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.46348"
                        y3="0.94877"
                        z3="-0.62866"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.80196"
                        y3="0.93909"
                        z3="2.36094"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.56701"
                        y3="-0.64278"
                        z3="2.19532"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.89252"
                        y3="-1.66164"
                        z3="-1.69815"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.24545"
                        y3="-0.95014"
                        z3="-1.76152"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.49192"
                        y3="1.23842"
                        z3="1.63838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.23932"
                        y3="-3.15965"
                        z3="-0.77184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.28145"
                        y3="2.52456"
                        z3="1.96525"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.16313"
                        y3="0.25133"
                        z3="-2.05175"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.48726"
                        y3="-1.95343"
                        z3="-0.53543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.73437"
                        y3="-0.23467"
                        z3="1.11838"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.86398"
                        y3="1.30779"
                        z3="1.40601"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.13859"
                        y3="3.60564"
                        z3="0.69917"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11281"
                        y3="2.4398"
                        z3="-1.31987"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48102"
                        y3="2.5964"
                        z3="-1.70963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <formula concise="C16H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2343999999998</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/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/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-1083.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=000206174-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000496 0.000090 0.038761 0.013986</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.857606e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1575.4476479228</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.448909"
                                 y3="-2.538932"
                                 z3="0.074836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.053766"
                                 y3="-3.771062"
                                 z3="-0.987812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.181292"
                                 y3="2.310729"
                                 z3="-0.80348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.035177"
                                 y3="0.266431"
                                 z3="-1.505311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.076898"
                                 y3="0.169845"
                                 z3="1.617873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.201281"
                                 y3="-0.390523"
                                 z3="1.003277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.133605"
                                 y3="0.781201"
                                 z3="0.681715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.199077"
                                 y3="-1.622114"
                                 z3="0.319656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.663393"
                                 y3="0.138259"
                                 z3="-0.482222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.123134"
                                 y3="-1.127216"
                                 z3="-1.116528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.44742"
                                 y3="0.272351"
                                 z3="1.120058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.631726"
                                 y3="-0.285057"
                                 z3="0.576475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.342827"
                                 y3="-2.206364"
                                 z3="-0.238157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.685947"
                                 y3="2.027883"
                                 z3="1.074931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.746123"
                                 y3="0.753222"
                                 z3="-1.170147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.574123"
                                 y3="-1.527773"
                                 z3="-0.104592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.965444"
                                 y3="0.451556"
                                 z3="0.721658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.740879"
                                 y3="2.640721"
                                 z3="0.366843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.283246"
                                 y3="1.991657"
                                 z3="-0.762668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.463479"
                                 y3="0.948773"
                                 z3="-0.628664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.80196"
                                 y3="0.939094"
                                 z3="2.36094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.567007"
                                 y3="-0.642781"
                                 z3="2.195321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.892516"
                                 y3="-1.66164"
                                 z3="-1.69815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.245446"
                                 y3="-0.95014"
                                 z3="-1.761517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.491918"
                                 y3="1.238416"
                                 z3="1.638377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.239318"
                                 y3="-3.159647"
                                 z3="-0.771843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.281453"
                                 y3="2.524556"
                                 z3="1.965248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.163126"
                                 y3="0.251329"
                                 z3="-2.051754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.487264"
                                 y3="-1.953425"
                                 z3="-0.535427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.734365"
                                 y3="-0.234674"
                                 z3="1.118378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.863981"
                                 y3="1.307789"
                                 z3="1.406008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.138592"
                                 y3="3.60564"
                                 z3="0.699173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.112812"
                                 y3="2.439795"
                                 z3="-1.319867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.481019"
                                 y3="2.596404"
                                 z3="-1.709627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2343999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 1.674366 0.000000 7.482634 8.026705 0.000000 7.239496 7.324233 2.323971 0.000000 3.139559 4.724498 6.172106 6.864479 0.000000 2.863702 4.119177 5.138251 5.485540 1.524953 0.000000 3.443892 4.967542 6.665072 7.512623 1.538434 2.632115 0.000000 1.901670 2.810172 5.708478 5.503178 2.554329 1.408602 3.368741 0.000000 2.992096 4.257853 7.188362 7.767311 2.632178 3.269966 1.431363 3.454802 0.000000 1.966436 2.854827 7.187715 7.303069 3.202175 3.230974 2.622183 2.774926 1.515141 0.000000 4.169475 5.200792 3.915232 4.445739 2.574977 1.416299 3.643462 2.405827 4.414076 4.439590 0.000000 4.688622 5.308679 3.323182 3.227158 3.878832 2.469888 4.884297 2.787734 5.416486 5.117048 1.417310 0.000000 2.828844 2.958702 5.364756 4.621022 3.866043 2.478218 4.675178 1.400238 4.648293 3.734834 2.828377 2.452816 0.000000 4.835933 6.367628 7.125125 8.329233 2.517167 3.766949 1.419125 4.713415 2.448655 3.882512 4.490952 5.820292 5.990331 0.000000 4.203029 5.267939 8.087285 8.801166 3.903607 4.649078 2.455685 4.840076 1.422577 2.484555 5.696417 6.693704 5.960299 2.790898 0.000000 4.152038 4.355916 4.219660 3.352308 4.379355 2.855011 5.302107 2.414483 5.509069 4.821689 2.451464 1.418278 1.412238 6.457732 6.803224 0.000000 6.219053 6.778293 2.414365 2.477497 5.129111 3.867471 6.108082 4.318244 6.744551 6.553032 2.555637 1.530516 3.855373 6.844751 7.945955 2.556601 0.000000 5.671614 7.082840 8.014945 9.282315 3.842798 5.013393 2.477961 5.804933 2.853805 4.360601 5.752822 7.015285 7.050129 1.410617 2.434136 7.581414 8.019087 0.000000 5.409354 6.609778 8.470648 9.505837 4.389378 5.376274 2.858741 5.858497 2.477430 3.810337 6.272257 7.402268 7.039261 2.435045 1.410057 7.735823 8.521503 1.411113 0.000000 6.900386 7.269513 1.401825 1.249376 6.029049 4.756393 6.728053 5.068915 7.174307 6.923237 3.551364 2.515952 4.454869 7.428392 8.229764 3.158734 1.522706 8.435948 8.809697 0.000000 4.212064 5.784731 6.060341 7.033672 1.104302 2.148865 2.148954 3.424719 3.491395 4.255340 2.654062 4.058702 4.609699 2.527585 4.601219 4.854093 5.064887 3.938172 4.794181 6.054971 0.000000 2.847067 4.492426 7.124533 7.623003 1.110862 2.147428 2.154010 2.756132 2.996885 3.392978 3.328728 4.514198 4.102894 3.104794 4.245438 4.818897 5.829003 4.341709 4.802907 6.846510 1.764952 0.000000 2.448902 2.887082 8.162041 8.161064 4.200811 4.299422 3.493877 3.692025 2.184174 1.102652 5.524279 6.130754 4.512919 4.620090 2.615146 5.695743 7.573155 4.847084 4.019432 7.878370 5.254565 4.237235 0.000000 2.436770 2.931375 6.403170 6.402493 3.564134 3.170217 3.123420 2.620969 2.198131 1.103496 4.129102 4.576134 3.255439 4.357649 3.082944 4.203352 5.940058 4.863269 4.345123 6.122177 4.556373 3.981763 1.795296 0.000000 5.036018 6.202600 3.787513 4.835516 2.782280 2.173140 3.777389 3.404863 4.793109 5.123897 1.097231 2.178937 3.925572 4.288973 5.963245 3.443967 2.752790 5.564658 6.299596 3.748806 2.423544 3.634021 6.226235 4.882849 0.000000 2.885952 2.383003 6.211379 5.165707 4.707559 3.449148 5.386996 2.153481 5.117736 3.944067 3.924437 3.466991 1.097398 6.762303 6.350103 2.211321 4.764777 7.729375 7.552134 5.224445 5.548047 4.797305 4.491561 3.469211 5.021546 0.000000 5.468610 7.061344 7.034106 8.406960 2.667637 3.948043 2.169931 5.104495 3.439535 4.780988 4.437484 5.827688 6.353897 1.096797 3.887619 6.654489 6.698326 2.167560 3.425300 7.396322 2.204351 3.255056 5.596259 5.199577 3.999916 7.224795 0.000000 4.435641 5.194201 8.684966 9.214532 4.795582 5.365933 3.445515 5.306806 2.173802 2.633743 6.445080 7.305156 6.296420 3.887719 1.096822 7.235134 8.591016 3.425945 2.169081 8.770971 5.589484 5.057362 2.323561 3.168694 6.824290 6.516082 4.984432 0.000000 5.008098 4.912170 4.328572 2.874799 5.475085 3.950691 6.368185 3.413665 6.496811 5.700602 3.443207 2.179845 2.179669 7.520146 7.749238 1.095730 2.755513 8.611987 8.717576 3.063404 5.929001 5.892404 6.491429 4.990834 4.346801 2.562055 7.719053 8.104854 0.000000 6.680678 7.102432 3.237052 2.687999 5.846701 4.537222 6.956413 4.809551 7.578115 7.267512 3.325821 2.171932 4.150937 7.757711 8.839229 2.799001 1.104327 8.981228 9.476929 2.127459 5.794186 6.405751 8.254597 6.675614 3.599147 4.933939 7.586319 9.457869 2.691549 0.000000 6.692987 7.463869 2.447123 3.306343 5.074652 4.057318 6.064069 4.816224 6.894913 6.938154 2.644554 2.178012 4.626961 6.597704 8.053434 3.462089 1.100802 7.790409 8.458613 2.151321 4.776907 5.824377 8.006470 6.421659 2.384427 5.620487 6.289645 8.803787 3.814001 1.794294 0.000000 6.736465 8.171769 8.553083 10.008402 4.692831 5.907309 3.463774 6.803589 3.949005 5.455160 6.518550 7.809596 8.043875 2.177312 3.432882 8.488728 8.696215 1.095302 2.182394 9.100424 4.583127 5.186578 5.919806 5.931308 6.179684 8.766693 2.494124 4.338157 9.517411 9.677454 8.355891 0.000000 6.336963 7.427036 9.309333 10.379768 5.483757 6.453471 3.953851 6.885006 3.463866 4.658657 7.327189 8.426079 8.026965 3.434298 2.175956 8.735414 9.515022 2.183475 1.095207 9.716288 5.863778 5.867841 4.679165 5.161708 7.336006 8.485496 4.337714 2.495385 9.689016 10.491173 9.449584 2.526820 0.000000 8.044876 8.467555 0.996267 2.403666 6.917433 5.881984 7.264071 6.344203 7.654516 7.604732 4.755109 4.116912 5.922842 7.709889 8.448327 4.818841 3.282886 8.480171 8.835994 1.970654 6.872122 7.894274 8.514698 6.735953 4.689135 6.672345 7.696811 8.963128 4.802837 4.009588 3.427601 9.006585 9.603022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14O3S</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="1.454088"
                                 y3="2.369703"
                                 z3="0.303325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.015341"
                                 y3="3.690422"
                                 z3="-0.627646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.127333"
                                 y3="-2.466389"
                                 z3="-0.900736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.027108"
                                 y3="-0.379009"
                                 z3="-1.384566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.158734"
                                 y3="-0.478937"
                                 z3="1.589732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.142091"
                                 y3="0.116176"
                                 z3="1.061361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.200354"
                                 y3="-0.981356"
                                 z3="0.575148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.174226"
                                 y3="1.406921"
                                 z3="0.498242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.691942"
                                 y3="-0.222329"
                                 z3="-0.534366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.118314"
                                 y3="1.088578"
                                 z3="-1.032487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.375482"
                                 y3="-0.575113"
                                 z3="1.14363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.580666"
                                 y3="0.011858"
                                 z3="0.683452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.339603"
                                 y3="2.022623"
                                 z3="0.025509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.779804"
                                 y3="-2.250493"
                                 z3="0.834847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.765795"
                                 y3="-0.751454"
                                 z3="-1.302865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.557518"
                                 y3="1.314342"
                                 z3="0.122637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.899856"
                                 y3="-0.756957"
                                 z3="0.789014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.825339"
                                 y3="-2.776046"
                                 z3="0.047135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.33027"
                                 y3="-2.013985"
                                 z3="-1.02783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.424244"
                                 y3="-1.131959"
                                 z3="-0.590487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.913211"
                                 y3="-1.319593"
                                 z3="2.262413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.651548"
                                 y3="0.28318"
                                 z3="2.230298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.865399"
                                 y3="1.688288"
                                 z3="-1.578429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.227448"
                                 y3="0.959115"
                                 z3="-1.670688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.393472"
                                 y3="-1.58658"
                                 z3="1.568514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.262828"
                                 y3="3.023792"
                                 z3="-0.417267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.404599"
                                 y3="-2.835927"
                                 z3="1.683052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.153647"
                                 y3="-0.161446"
                                 z3="-2.142198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.48699"
                                 y3="1.763917"
                                 z3="-0.244227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.668269"
                                 y3="-0.124136"
                                 z3="1.267153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.769365"
                                 y3="-1.672457"
                                 z3="1.386171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.244741"
                                 y3="-3.761488"
                                 z3="0.276687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.151962"
                                 y3="-2.393606"
                                 z3="-1.644425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.445435"
                                 y3="-2.669709"
                                 z3="-1.822702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2343999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4422707 0.1911839 0.1519065</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= 11628 NPrTT= 59114 LenC2= 10152 LenP2D= 32437.</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= 236 RedAO= T EigKep= 5.75D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 225 226 226 226 226 MxSgAt= 34 MxSgA2= 34.</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">-1240.06823693531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.08754863051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.980688304803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1239.99188731296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.904338682456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.11923023777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127342924808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.58182974188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.462599504115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.57905878427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002770957618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.60840363931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029344855044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61045128919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002047649876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61071160676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260317576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61076561276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054005995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61077268437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007071615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092088790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148203525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092110197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092120529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092150980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000304512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092163171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092163331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092163351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092163352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1240.61092163352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1240.61092163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.235404519439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.060571035936e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.009107946941e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   939524096 MDV=   548272610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   548272610 LenY=   548216473</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523516 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=397728662.</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= 27966 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.83D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.93D+02 3.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.53D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 7.46D-04 1.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.48D-08 2.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.78D-12 2.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.42D-15 3.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 514 with 105 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 199.90 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">241.042 -23.134 216.528 -15.825 -20.766 142.138</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.691 -58.233 475.784 -30.109 -84.158 282.138</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">PT2854.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T04:37:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-88.18896 -18.82213 -18.77769 -18.72725 -10.05038 -9.94071 -9.94009 -9.93924 -9.93909 -9.93809 -9.93628 -9.93314 -9.92792 -9.92408 -9.92012 -9.91972 -9.91941 -9.91919 -9.91877 -9.91839 -7.78575 -5.80622 -5.80436 -5.79863 -1.02738 -0.94771 -0.87958 -0.80957 -0.79629 -0.74990 -0.72609 -0.72357 -0.69236 -0.68490 -0.65985 -0.62862 -0.60557 -0.57159 -0.56267 -0.55776 -0.53204 -0.52436 -0.46724 -0.46440 -0.46055 -0.44106 -0.42940 -0.42502 -0.42329 -0.42188 -0.40631 -0.40215 -0.39047 -0.38819 -0.38564 -0.36997 -0.36867 -0.36228 -0.35492 -0.34713 -0.34427 -0.33177 -0.32576 -0.31754 -0.31399 -0.31046 -0.30668 -0.28673 -0.24972 -0.23913 -0.23852 -0.23322 -0.23249 -0.20288 -0.18366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="161">-0.07400 -0.06339 -0.05768 -0.05018 -0.04521 -0.02501 -0.01565 0.00050 0.02911 0.07218 0.07383 0.08560 0.09094 0.09995 0.10369 0.11107 0.11997 0.12097 0.12650 0.13135 0.13881 0.14723 0.14793 0.15083 0.16089 0.16529 0.17515 0.18027 0.18468 0.18929 0.20797 0.21340 0.22091 0.22959 0.23561 0.24339 0.24839 0.26139 0.26622 0.27922 0.28626 0.29027 0.29591 0.30904 0.31622 0.32058 0.32526 0.32984 0.33946 0.34513 0.34801 0.34901 0.35435 0.35700 0.36377 0.37265 0.37335 0.38168 0.38812 0.39076 0.39478 0.40060 0.40757 0.41153 0.42020 0.42288 0.43793 0.44674 0.45653 0.46172 0.46712 0.47690 0.48930 0.49443 0.50430 0.51341 0.52541 0.52981 0.54048 0.56991 0.57256 0.59188 0.59515 0.60955 0.61211 0.62258 0.63267 0.63671 0.65529 0.67878 0.68368 0.69610 0.69755 0.71669 0.72682 0.75147 0.76745 0.77878 0.79002 0.80320 0.81026 0.82193 0.83181 0.86730 0.87815 0.88478 0.91022 0.92246 0.93802 0.94215 0.97062 0.97800 0.99187 0.99991 1.01348 1.02323 1.04546 1.04751 1.07080 1.07684 1.09134 1.12064 1.14410 1.14803 1.19154 1.21489 1.23265 1.26749 1.28199 1.30014 1.34112 1.39488 1.44401 1.45887 1.56473 1.58166 1.65030 5.08774 5.14325 5.17594 7.52890 22.26716 22.34009 22.41561 22.52262 22.54494 22.56330 22.57765 22.61256 22.62707 22.65542 22.67401 22.67742 22.68191 22.70433 22.77245 22.79145 41.43610 41.46307 41.50593 191.79197</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">S O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.654000 -0.606593 -0.407357 -0.227505 -0.772290 0.592985 0.404943 -0.401422 0.339885 -0.856782 -0.606334 0.462591 -0.225844 -0.413333 -0.375866 -0.369210 -0.626993 -0.239235 -0.244822 0.210952 0.236130 0.247658 0.281350 0.316308 0.247874 0.305287 0.227785 0.238798 0.266743 0.249991 0.242306 0.233533 0.235102 0.379363</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.654000 -0.606593 -0.027995 -0.227505 -0.288502 0.592985 0.404943 -0.401422 0.339885 -0.259125 -0.358460 0.462591 0.079443 -0.185547 -0.137067 -0.102467 -0.134695 -0.005702 -0.009720 0.210952</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">3.88364603e-01 -2.31115204e+00 6.82469320e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41041941e+02 -2.31341346e+01 2.16527660e+02 -1.58253866e+01 -2.07657777e+01 1.42138166e+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">-2.5742 0.0012 0.0016 0.0018 5.6517 9.9216 10.7382 28.3918 32.3685</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">9.6173 28.3655 32.3343 50.1393 87.7356 120.4817 147.4985 151.1488 189.7469 207.3047 231.0789 251.7982 257.0518 272.9672 322.4913 361.3649 377.1948 403.5845 428.3307 435.1893 445.3996 490.5261 508.2688 536.8842 554.5920 570.1847 600.4290 623.5703 643.1469 656.2081 700.8360 713.8935 725.4731 753.5068 758.6990 786.9147 799.8463 833.6583 845.6103 862.4908 877.7502 893.3131 904.9097 906.6960 929.8458 953.9952 965.8386 988.8986 990.6888 1013.4817 1052.4626 1059.5507 1098.8805 1140.4883 1145.1539 1150.2134 1176.6610 1180.1564 1184.1446 1188.1646 1217.9629 1238.4958 1246.7417 1274.5926 1276.8711 1287.2337 1320.4713 1332.3706 1371.0233 1390.8703 1414.3170 1416.5304 1432.4825 1453.8853 1461.2046 1468.4856 1486.2093 1583.0431 1590.6810 1604.0930 1610.0933 1664.8709 2957.6485 3022.6966 3027.3848 3046.5347 3101.0481 3104.6257 3120.2124 3121.8221 3123.7476 3124.7813 3143.3569 3149.9182 3164.8279 3506.8925</array>
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               <property>
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                        x3="-1.567007"
                        y3="-0.642781"
                        z3="2.195321"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.892516"
                        y3="-1.66164"
                        z3="-1.69815"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.245446"
                        y3="-0.95014"
                        z3="-1.761517"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.491918"
                        y3="1.238416"
                        z3="1.638377"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.239318"
                        y3="-3.159647"
                        z3="-0.771843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.281453"
                        y3="2.524556"
                        z3="1.965248"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.163126"
                        y3="0.251329"
                        z3="-2.051754"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.487264"
                        y3="-1.953425"
                        z3="-0.535427"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.734365"
                        y3="-0.234674"
                        z3="1.118378"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.863981"
                        y3="1.307789"
                        z3="1.406008"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.138592"
                        y3="3.60564"
                        z3="0.699173"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.112812"
                        y3="2.439795"
                        z3="-1.319867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.481019"
                        y3="2.596404"
                        z3="-1.709627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2343999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14O3S/c17-16(18)8-11-5-6-15-14(7-11)9-12-3-1-2-4-13(12)10-20(15)19/h1-7,17H,8-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,15,16,13,11,17,5,10,12,7,9,6,8,20,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.3/rA:34S3O1OO1CC3C3C3C3CC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;;;;s5;s5;s1s6;s7;s1s9;s6;s11;s8;s7;s9;s12s13;s12;s14;s15s18;s3s4s17;s5;s5;s10;s10;s11;s13;s14;s15;s16;s17;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
