<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.8190"
                        y3="-0.9317"
                        z3="0.0498"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.7784"
                        y3="-1.6669"
                        z3="-1.4100"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5185"
                        y3="-1.9497"
                        z3="1.0461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0464"
                        y3="-0.1550"
                        z3="0.1300"/>
                  <atom elementType="C" id="a5" x3="2.1771" y3="0.3067" z3="0.9191"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.0223"
                        y3="-0.2633"
                        z3="-0.2221"/>
                  <atom elementType="C" id="a7" x3="0.8112" y3="0.7306" z3="0.4432"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.3914"
                        y3="-0.7229"
                        z3="0.2788"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2314"
                        y3="-0.1841"
                        z3="0.4655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.4962"
                        y3="0.2076"
                        z3="0.0265"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6177"
                        y3="2.0278"
                        z3="-0.0080"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.2211"
                        y3="-1.3278"
                        z3="-0.8426"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7039"
                        y3="1.5094"
                        z3="-0.4295"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6470"
                        y3="2.4193"
                        z3="-0.4468"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.6897"
                        y3="1.1631"
                        z3="1.3760"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0713"
                        y3="-0.4373"
                        z3="1.7192"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.1522"
                        y3="0.4934"
                        z3="-1.0062"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4995"
                        y3="-1.1101"
                        z3="-0.6848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.9334"
                        y3="0.1260"
                        z3="0.7116"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.2669"
                        y3="-1.4680"
                        z3="1.0732"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0545"
                        y3="-1.1976"
                        z3="0.8148"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.4349"
                        y3="2.7432"
                        z3="-0.0273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.3905"
                        y3="-0.5993"
                        z3="-1.6418"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.7211"
                        y3="-2.2011"
                        z3="-1.2735"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.1962"
                        y3="-1.6479"
                        z3="-0.4623"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6779"
                        y3="1.8352"
                        z3="-0.7834"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8081"
                        y3="3.4322"
                        z3="-0.8040"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.9553"
                        y3="-2.1737"
                        z3="-1.6053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</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/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/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-8469.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=000033593.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 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="28">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 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="28">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="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 4 10 28 6 7 15 16 8 17 18 9 11 12 19 20 10 21 13 14 22 23 24 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.635 1.4558 1.4547 1.746 0.9861 1.5302 1.5073 1.0977 1.0977 1.5286 1.0974 1.0975 1.3872 1.387 1.5205 1.0962 1.0962 1.3949 1.0865 1.3949 1.3947 1.0863 1.0946 1.0947 1.0945 1.3947 1.0863 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 3 3 4 1 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 12 12 19 7 7 10 1 1 9 7 7 14 8 8 8 23 23 24 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 4 10 4 10 10 28 7 15 16 15 16 16 8 17 18 17 18 18 9 11 11 12 19 20 19 20 20 10 21 21 9 13 13 14 22 22 23 24 25 24 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">106.9466 108.0749 105.2301 120.6504 108.0023 106.9527 115.3815 111.7047 110.0658 110.1426 109.5838 109.4764 105.6891 111.2431 109.9616 109.7985 109.5993 109.4401 106.6896 119.3795 119.4831 121.1373 111.5115 109.839 109.8832 109.2362 109.0279 107.2408 119.424 119.861 120.7128 119.9683 120.0354 119.9963 119.431 121.116 119.4528 110.988 111.0052 110.2577 108.3146 108.0874 108.0824 120.0043 121.3256 118.6683 120.0071 119.9849 120.0078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 4 10 2 2 3 3 4 4 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 6 6 6 19 19 19 20 20 20 7 7 21 21 1 1 9 9 7 7 22 22 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">28 28 28 9 13 9 13 9 13 8 17 18 8 17 18 8 17 18 9 11 9 11 9 11 12 19 20 12 19 20 12 19 20 10 21 10 21 14 22 14 22 23 24 25 23 24 25 23 24 25 1 13 1 13 14 26 14 26 13 27 13 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-52.9202 175.7759 61.7758 -90.0674 89.999 23.8935 -156.04 155.1514 -24.7821 -178.5342 59.8586 -57.238 59.4961 -62.1111 -179.2077 -56.6477 -178.2549 64.6485 90.0052 -90.0577 -147.7482 32.1889 -32.2642 147.6729 178.3348 -60.4217 57.324 -59.8471 61.3964 179.1421 56.8293 178.0729 -64.1815 179.9379 -0.6104 0.0019 179.4536 -179.9329 0.1958 0.0031 -179.8683 60.169 -60.3497 179.9072 -61.4248 178.0566 58.3135 -178.3225 61.1588 -58.5843 -179.9438 -0.0103 0.6092 -179.4572 179.9473 -0.5447 0.0137 179.5218 0.0004 -179.8656 179.8739 0.0079 -0.0088 179.8572 -179.5298 0.3361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 33746 LenC2= 6085 LenP2D= 19880.</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= 176 RedAO= T EigKep= 7.81D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 20 out of a maximum of 153</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="78">0.00117 0.00263 0.00369 0.00397 0.00490 0.00662 0.01614 0.01789 0.02126 0.02158 0.02179 0.02183 0.02219 0.02252 0.02309 0.03548 0.03582 0.04156 0.04841 0.04884 0.05505 0.05560 0.05599 0.08312 0.08384 0.08870 0.09269 0.10368 0.11120 0.12201 0.12239 0.12827 0.13410 0.15766 0.15979 0.16000 0.16003 0.16023 0.16028 0.16209 0.16410 0.17455 0.21729 0.21917 0.22001 0.22335 0.22480 0.23280 0.24751 0.24980 0.25485 0.28152 0.29537 0.29703 0.30777 0.33118 0.33942 0.33958 0.33973 0.34035 0.34103 0.34191 0.34282 0.34320 0.34748 0.35229 0.35249 0.35280 0.35839 0.42307 0.43046 0.46446 0.46796 0.47513 0.49857 0.51069 0.63496 0.81739</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48901668D-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">0.00149351 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000141 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.51660 3.05803 3.05837 3.54297 1.89277 2.93930 2.87059 2.09291 2.09209 2.91988 2.09567 2.09496 2.68094 2.68424 2.91686 2.09635 2.09597 2.64864 2.07025 2.65087 2.67029 2.07223 2.09055 2.09035 2.08863 2.67132 2.06736 2.06876 1.89134 1.88944 1.67236 2.10078 1.92833 1.93174 1.87353 1.96138 1.89673 1.89660 1.91882 1.92199 1.86559 1.96424 1.90723 1.90667 1.91357 1.91330 1.85565 2.10371 2.11514 2.06369 1.96661 1.90714 1.90608 1.91285 1.91262 1.85519 2.06485 2.11557 2.10261 2.05210 2.05354 2.17725 2.12534 2.07489 2.08290 1.93859 1.93829 1.94358 1.87837 1.88117 1.88107 2.03457 2.11451 2.13395 2.10066 2.09711 2.08542 1.17944 -1.12611 -3.11653 -1.59407 1.57226 0.36238 -2.75447 2.73386 -0.38299 -3.13419 1.01879 -1.00473 1.02140 -1.10881 -3.13232 -1.00267 -3.13287 1.12679 1.57177 -1.53048 -2.59643 0.58451 -0.54529 2.63565 -3.13479 -1.00397 1.01862 -1.00818 1.12264 -3.13795 1.02269 -3.12967 -1.10708 -3.10400 0.05696 -0.00062 -3.12283 3.10823 -0.04462 0.00511 3.13544 1.04964 -1.04015 -3.13669 -1.07796 3.11543 1.01890 -3.10747 1.08592 -1.01061 -3.11785 -0.00292 0.00451 3.11944 3.11680 -0.00595 0.00189 -3.12086 -0.00624 3.13269 -3.13653 0.00240 0.00268 -3.13627 3.12520 -0.01375</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00003 0.00006 0.00002 0.00008 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00017 -0.00009 -0.00004 0.00009 -0.00004 -0.00013 -0.00005 0.00003 0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00005 -0.00007 0.00012 0.00010 -0.00012 0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00059 -0.00060 -0.00055 0.00246 0.00240 0.00235 0.00229 0.00233 0.00227 -0.00024 -0.00023 -0.00024 -0.00021 -0.00019 -0.00021 -0.00022 -0.00021 -0.00022 0.00089 0.00091 0.00088 0.00091 0.00083 0.00086 0.00009 0.00008 0.00013 0.00010 0.00009 0.00014 0.00008 0.00007 0.00012 0.00006 0.00007 0.00003 0.00004 -0.00005 -0.00009 -0.00003 -0.00006 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00009 -0.00008 -0.00015 -0.00003 0.00001 0.00000 0.00005 0.00008 0.00004 0.00016 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">0.00003 0.00000 -0.00007 0.00003 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00004 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00008 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00008 0.00007 0.00008 0.00008 0.00006 0.00008 0.00007 0.00006 0.00007 -0.00016 -0.00015 -0.00015 -0.00014 -0.00016 -0.00015 0.00007 0.00009 0.00008 0.00009 0.00010 0.00010 0.00008 0.00009 0.00008 0.00017 -0.00004 0.00016 -0.00006 -0.00010 0.00001 -0.00008 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00016 -0.00012 0.00005 0.00009 0.00004 0.00009 0.00000 0.00006 -0.00004 0.00002 -0.00015 -0.00009 0.00008 0.00002 0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">0.00005 0.00006 -0.00005 0.00011 0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00012 -0.00003 -0.00005 0.00008 -0.00001 -0.00019 -0.00003 0.00003 0.00007 -0.00003 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00006 -0.00006 0.00012 0.00009 -0.00011 0.00002 -0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00058 -0.00052 -0.00053 0.00248 0.00239 0.00237 0.00228 0.00237 0.00228 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 -0.00016 -0.00015 -0.00015 0.00072 0.00077 0.00073 0.00077 0.00067 0.00071 0.00017 0.00017 0.00021 0.00019 0.00019 0.00024 0.00015 0.00015 0.00020 0.00023 0.00003 0.00019 -0.00002 -0.00015 -0.00008 -0.00011 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 -0.00008 -0.00007 -0.00019 -0.00010 0.00001 0.00010 0.00002 0.00000 -0.00008 -0.00010 -0.00007 0.00004 -0.00014 -0.00004 0.00016 0.00006 0.00018 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.51666 3.05809 3.05832 3.54308 1.89278 2.93925 2.87066 2.09291 2.09208 2.91989 2.09566 2.09495 2.68094 2.68421 2.91688 2.09633 2.09596 2.64862 2.07022 2.65084 2.67029 2.07222 2.09054 2.09034 2.08863 2.67133 2.06736 2.06875 1.89123 1.88956 1.67232 2.10072 1.92841 1.93173 1.87334 1.96135 1.89677 1.89667 1.91879 1.92197 1.86556 1.96429 1.90724 1.90666 1.91353 1.91328 1.85564 2.10370 2.11508 2.06376 1.96659 1.90716 1.90608 1.91285 1.91259 1.85522 2.06479 2.11550 2.10273 2.05219 2.05343 2.17727 2.12531 2.07493 2.08289 1.93860 1.93827 1.94358 1.87838 1.88117 1.88108 2.03459 2.11451 2.13393 2.10064 2.09713 2.08541 1.17886 -1.12663 -3.11707 -1.59158 1.57465 0.36476 -2.75219 2.73623 -0.38072 -3.13435 1.01863 -1.00488 1.02126 -1.10894 -3.13245 -1.00283 -3.13303 1.12665 1.57249 -1.52972 -2.59570 0.58528 -0.54462 2.63636 -3.13463 -1.00380 1.01884 -1.00799 1.12283 -3.13771 1.02284 -3.12952 -1.10688 -3.10377 0.05699 -0.00043 -3.12285 3.10808 -0.04470 0.00500 3.13541 1.04960 -1.04020 -3.13672 -1.07801 3.11538 1.01885 -3.10754 1.08584 -1.01068 -3.11805 -0.00302 0.00452 3.11955 3.11682 -0.00595 0.00181 -3.12096 -0.00631 3.13272 -3.13667 0.00236 0.00283 -3.13621 3.12537 -0.01367</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">0.000046 0.000007 0.007670 0.001494</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.467099e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 4 10 28 6 7 15 16 8 17 18 9 11 12 19 20 10 21 13 14 22 23 24 25 14 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8609 1.6182 1.6184 1.8749 1.0016 1.5554 1.5191 1.1075 1.1071 1.5451 1.109 1.1086 1.4187 1.4204 1.5435 1.1093 1.1091 1.4016 1.0955 1.4028 1.4131 1.0966 1.1063 1.1062 1.1053 1.4136 1.094 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 3 3 4 1 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 12 12 19 7 7 10 1 1 9 7 7 14 8 8 8 23 23 24 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 4 10 4 10 10 28 7 15 16 15 16 16 8 17 18 17 18 18 9 11 11 12 19 20 19 20 20 10 21 21 9 13 13 14 22 22 23 24 25 24 25 25 14 26 26 13 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.3658 108.2567 95.819 120.3658 110.4849 110.6806 107.3453 112.3788 108.6748 108.6674 109.9401 110.1218 106.8904 112.5425 109.2762 109.244 109.6395 109.6241 106.3208 120.5337 121.1883 118.2409 112.6786 109.2713 109.2104 109.5981 109.5849 106.2946 118.307 121.213 120.4707 117.5767 117.6592 124.7474 121.7729 118.8826 119.3413 111.0733 111.0559 111.3591 107.6228 107.7831 107.7774 116.5722 121.1524 122.2662 120.3587 120.1556 119.4856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 4 10 2 2 3 3 4 4 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 6 6 6 19 19 19 20 20 20 7 7 21 21 1 1 9 9 7 7 22 22 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">28 28 28 9 13 9 13 9 13 8 17 18 8 17 18 8 17 18 9 11 9 11 9 11 12 19 20 12 19 20 12 19 20 10 21 10 21 14 22 14 22 23 24 25 23 24 25 23 24 25 1 13 1 13 14 26 14 26 13 27 13 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">67.5768 -64.5212 -178.5642 -91.3334 90.0838 20.7631 -157.8197 156.6389 -21.9439 -179.5758 58.3725 -57.5665 58.5217 -63.53 -179.469 -57.4488 -179.5005 64.5605 90.0556 -87.6901 -148.7642 33.4901 -31.2428 151.0115 -179.6103 -57.5232 58.3628 -57.7645 64.3226 -179.7913 58.5959 -179.317 -63.431 -177.8463 3.2638 -0.0353 -178.9253 178.0885 -2.5565 0.2926 179.6475 60.1398 -59.5964 -179.7189 -61.7627 178.501 58.3786 -178.045 62.2187 -57.9037 -178.6398 -0.1675 0.2587 178.731 178.5794 -0.3409 0.1082 -178.8121 -0.3576 179.4897 -179.7097 0.1377 0.1534 -179.695 179.0606</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.8190"
                                 y3="-0.9317"
                                 z3="0.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.7784"
                                 y3="-1.6669"
                                 z3="-1.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5185"
                                 y3="-1.9497"
                                 z3="1.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0464"
                                 y3="-0.1550"
                                 z3="0.1300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.1771" y3="0.3067" z3="0.9191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.0223"
                                 y3="-0.2633"
                                 z3="-0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.8112" y3="0.7306" z3="0.4432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.3914"
                                 y3="-0.7229"
                                 z3="0.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2314"
                                 y3="-0.1841"
                                 z3="0.4655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.4962"
                                 y3="0.2076"
                                 z3="0.0265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6177"
                                 y3="2.0278"
                                 z3="-0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.2211"
                                 y3="-1.3278"
                                 z3="-0.8426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7039"
                                 y3="1.5094"
                                 z3="-0.4295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6470"
                                 y3="2.4193"
                                 z3="-0.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.6897"
                                 y3="1.1631"
                                 z3="1.3760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.0713"
                                 y3="-0.4373"
                                 z3="1.7192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.1522"
                                 y3="0.4934"
                                 z3="-1.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4995"
                                 y3="-1.1101"
                                 z3="-0.6848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.9334"
                                 y3="0.1260"
                                 z3="0.7116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.2669"
                                 y3="-1.4680"
                                 z3="1.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.0545"
                                 y3="-1.1976"
                                 z3="0.8148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.4349"
                                 y3="2.7432"
                                 z3="-0.0273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.3905"
                                 y3="-0.5993"
                                 z3="-1.6418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.7211"
                                 y3="-2.2011"
                                 z3="-1.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.1962"
                                 y3="-1.6479"
                                 z3="-0.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.6779"
                                 y3="1.8352"
                                 z3="-0.7834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8081"
                                 y3="3.4322"
                                 z3="-0.8040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.9553"
                                 y3="-2.1737"
                                 z3="-1.6053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  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="176">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="176">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.8800 2.0272 -1.7942</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3935</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.4492 -85.5588 -94.8575</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9973 4.7130 2.7648</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.8273 12.0630 2.7643 -5.9973 4.7130 2.7648</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.8996 52.7486 4.0947 16.0444 38.3098 3.1204 15.6918 10.6230 -19.4180 -4.9627</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4976.9628 -951.0480 -356.2303 -78.8784 28.3572 -44.7008 9.3844 6.4690 4.2672 -944.4489 -857.8639 -230.0971 -14.5684 40.6349 -21.3501</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.885201"
                                 y3="-0.96074"
                                 z3="0.093413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.606616"
                                 y3="-1.673989"
                                 z3="-1.602652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.593132"
                                 y3="-2.117119"
                                 z3="1.187115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-4.302142"
                                 y3="-0.178731"
                                 z3="0.088103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.245599"
                                 y3="0.313109"
                                 z3="0.968793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.113052"
                                 y3="-0.265812"
                                 z3="-0.185194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.866206"
                                 y3="0.74017"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.458434"
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                                 z3="0.025619">
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                                 y3="-1.277347"
                                 z3="-0.852188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.717918"
                                 y3="1.535538"
                                 z3="-0.48164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.633556"
                                 y3="2.442338"
                                 z3="-0.493514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="2.777242"
                                 y3="1.177239"
                                 z3="1.412906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 y3="-0.452576"
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                              <property dictRef="g:atomicType">
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                                 id="a17"
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                                 y3="0.497003"
                                 z3="-0.983455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="2.584817"
                                 y3="-1.126198"
                                 z3="-0.643128">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="5.031796"
                                 y3="0.150703"
                                 z3="0.760557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.401552"
                                 y3="-1.476295"
                                 z3="1.087568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.097595"
                                 y3="-1.188847"
                                 z3="0.913971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.463406"
                                 y3="2.763354"
                                 z3="-0.027152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="5.537054"
                                 y3="-0.520933"
                                 z3="-1.644107">
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                                 id="a24"
                                 x3="4.897463"
                                 y3="-2.156105"
                                 z3="-1.319246">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a25"
                                 x3="6.37419"
                                 y3="-1.593385"
                                 z3="-0.485947">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.716492"
                                 y3="1.814627"
                                 z3="-0.83063">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.784191"
                                 y3="3.457463"
                                 z3="-0.874675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-3.322147"
                                 y3="-2.356832"
                                 z3="-1.760655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.860906 0.000000 1.618240 2.824773 0.000000 1.618422 2.822988 2.808183 0.000000 5.358553 5.839938 5.419132 6.624986 0.000000 6.044798 6.058610 6.153951 7.420740 1.555413 0.000000 4.138741 4.722073 4.539507 5.265315 1.519053 2.554596 0.000000 7.405489 7.430556 7.299319 8.833972 2.578656 1.545135 3.930684 0.000000 2.812930 3.526313 3.141294 4.107381 2.551461 3.403742 1.418693 4.765631 0.000000 1.874857 2.772277 2.873557 2.877076 3.822692 4.605736 2.421362 6.055158 1.401601 0.000000 4.630098 5.182696 5.402575 5.415827 2.561237 3.392448 1.420440 4.767736 2.436681 2.755503 0.000000 8.325557 8.032016 8.272939 9.789951 3.958867 2.570806 5.125361 1.543534 5.865952 7.062899 5.852938 0.000000 2.815073 3.513903 4.110066 3.153021 4.394037 5.164399 2.875484 6.669044 2.484654 1.402778 2.452371 7.644348 0.000000 4.122539 4.697585 5.239571 4.546076 3.868009 4.633164 2.475509 6.087146 2.836211 2.395855 1.413058 7.080439 1.413602 0.000000 6.194778 6.797721 6.304339 7.328809 1.107520 2.179240 2.163708 2.799224 3.406483 4.551754 2.716532 4.234640 4.891232 4.107122 0.000000 5.335137 5.958807 5.065551 6.677794 1.107086 2.178822 2.165696 2.790434 2.696223 4.072455 3.422391 4.232793 4.899210 4.610574 1.778966 0.000000 6.365311 6.245557 6.730417 7.624764 2.188154 1.108981 2.788547 2.183831 3.805831 4.788925 3.162115 2.801334 5.067573 4.341476 2.529494 3.093740 0.000000 5.521862 5.307706 5.580580 6.990179 2.187455 1.108603 2.781596 2.183351 3.176698 4.324255 3.775205 2.807482 5.062060 4.807781 3.093562 2.535497 1.774771 0.000000 8.022420 8.201195 7.966461 9.363927 2.798684 2.179336 4.215327 1.109338 5.264628 6.532521 4.849734 2.182158 7.001390 6.238629 2.561708 3.104539 2.540919 3.096532 0.000000 7.372306 7.509380 7.024683 8.856460 2.804319 2.178399 4.214255 1.109140 4.832181 6.201613 5.272553 2.181839 6.998676 6.573265 3.128173 2.558504 3.096295 2.533456 1.775181 0.000000 2.914806 3.586634 2.676566 4.402342 2.783780 3.516875 2.196298 4.677158 1.095528 2.173006 3.443271 5.756371 3.463445 3.931129 3.756592 2.518652 4.174506 3.102227 5.303638 4.511660 0.000000 5.726587 6.223929 6.461344 6.473847 2.758158 3.452848 2.173672 4.634300 3.428672 3.852060 1.096579 5.687790 3.440192 2.172048 2.513104 3.745443 3.020714 4.094583 4.492197 5.277303 4.352278 0.000000 8.610852 8.224999 8.755772 9.996371 4.284453 2.840651 5.290779 2.198699 6.155015 7.233593 5.767828 1.106269 7.629877 6.941272 4.454848 4.800551 2.618578 3.175532 2.547310 3.108718 6.224077 5.476832 0.000000 7.999647 7.524889 7.898884 9.514377 4.285384 2.836089 5.285723 2.198404 5.782586 6.929154 6.125203 1.106168 7.621882 7.240143 4.803245 4.463037 3.158621 2.620338 3.108856 2.549671 5.556388 6.137046 1.785609 0.000000 9.299044 9.050326 9.137084 10.784936 4.774542 3.533826 6.062172 2.201540 6.815522 8.063707 6.811492 1.105255 8.675967 8.086756 4.921385 4.914434 3.819336 3.821298 2.529355 2.526057 6.633809 6.580841 1.786697 1.786551 0.000000 2.930014 3.574708 4.420989 2.707737 5.487698 6.223214 3.969039 7.740297 3.466746 2.180002 3.457152 8.667224 1.093999 2.201429 5.968319 5.967677 6.079606 6.065269 8.083099 8.073178 4.350070 4.360872 8.616124 8.601033 9.714620 0.000000 4.987179 5.493904 6.212827 5.150227 4.739722 5.433844 3.462585 6.841340 3.930889 3.395485 2.179309 7.773118 2.172584 1.094739 4.807937 5.558258 4.978237 5.693310 6.887260 7.421879 5.025820 2.500355 7.508514 7.999436 8.769526 2.536658 0.000000 2.361687 1.001610 3.046026 3.020335 6.751168 6.947390 5.677285 8.265554 4.424098 3.671376 6.171163 8.816195 4.399997 5.645016 7.730698 6.786632 7.176644 6.136412 9.079240 8.279084 4.349201 7.219616 9.048179 8.233900 9.809520 4.316577 6.405639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0507081 0.2629771 0.2327467</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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6786 NPrTT= 33746 LenC2= 6009 LenP2D= 19503.</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= 176 RedAO= T EigKep= 9.29D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28.</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">-1011.47224010376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.44962542645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022614677305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.90972583080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460100404347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.99107671544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081350884638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.08367262743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092595911994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.08945093312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005778305685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09048702350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001036090381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09077608065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289057154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09079473050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018649851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09079560168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000871175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097398192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178380241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097429585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097419978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097432950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097433330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097433363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097433377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.09097433377</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">-1012.09097433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.010019371927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.414202038411e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.373985221010e+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=124200202.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113998 IEndB=      113998 NGot=  4160749568 MDV=  4039321895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4039321895 LenY=  4039290478</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=  15576 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">2.70681447e+00 7.97569941e-01 -7.05900964e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 8 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">0.062809695 0.040926389 -0.026446448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005183126 -0.029754233 -0.082616370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034468206 -0.120418491 0.115580048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.141015850 0.079537301 -0.000268583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005493862 0.001752593 0.002727758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004088544 -0.000647759 0.005833130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026526153 -0.006200389 0.014430778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000701117 -0.000714040 -0.004120933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008743655 -0.012803740 -0.001635096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038347449 0.029271313 -0.007641058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003839233 0.013933457 -0.006399379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005563127 -0.001940079 -0.000100764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014684280 0.006579127 -0.006870266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000211690 0.008556001 -0.003030782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004518311 0.004725230 0.000856597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000957741 -0.006025545 0.003077988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199170 0.004898747 -0.005201549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802432 -0.005267638 -0.003122518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002657908 0.006013085 0.004613278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001717016 -0.003818183 0.006876017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378060 -0.005624392 0.004487269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008911 0.002692207 0.001368997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001507793 0.003951674 -0.006079260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002553397 -0.005719389 -0.003761122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007166693 -0.002993141 -0.000018522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007243532 -0.001326139 0.000058850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002306376 0.005260437 -0.001989255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053926 -0.004844405 -0.000608806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.141015850</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029759122</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16906049679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16912496285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064466061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16912150114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003461703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16912577567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004274525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931935811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193582441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931833187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001026238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931953318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001201310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931960696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931968794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931970348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931970414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931970417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16931970420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1012.16931970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008086455117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.331836111552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.334588520201e+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=124200202.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113998 IEndB=      113998 NGot=  4160749568 MDV=  4039321895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4039321895 LenY=  4039290478</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-88.320399 -18.802820 -18.785108 -18.785073 -9.973610 -9.945408 -9.943417 -9.941360 -9.938192 -9.934442 -9.915557 -9.905152 -9.900944 -9.888302 -7.910975 -5.930576 -5.929686 -5.928041 -1.003747 -0.918219 -0.900765 -0.818705 -0.749542 -0.724475 -0.710546 -0.661497 -0.647274 -0.595032 -0.569743 -0.544439 -0.527992 -0.493999 -0.479078 -0.456047 -0.450108 -0.423877 -0.416026 -0.409839 -0.402809 -0.392098 -0.372187 -0.370068 -0.359551 -0.353428 -0.343245 -0.333255 -0.314915 -0.306277 -0.295705 -0.289612 -0.286610 -0.277176 -0.267592 -0.259275 -0.257294 -0.246950 -0.246316 -0.121271 -0.087589 -0.066586 -0.039120 -0.003585 0.012045 0.048442 0.065635 0.075002 0.077097 0.090759 0.111869 0.113773 0.119069 0.129522 0.139046 0.148586 0.154667 0.160701 0.165033 0.174610 0.181934 0.185860 0.192520 0.214998 0.217816 0.231921 0.245449 0.257729 0.262582 0.268596 0.271117 0.283419 0.292405 0.301334 0.317847 0.319614 0.333419 0.338518 0.349838 0.352752 0.361520 0.373388 0.374639 0.385730 0.390311 0.416895 0.421484 0.431868 0.450116 0.457626 0.464455 0.476828 0.494805 0.512956 0.530378 0.552892 0.569390 0.584115 0.590689 0.595098 0.604735 0.619029 0.632756 0.640833 0.686342 0.720503 0.730965 0.748251 0.769197 0.784607 0.791430 0.808081 0.840263 0.859612 0.871427 0.904503 0.910778 0.926986 0.962231 0.978502 0.984783 1.008106 1.019425 1.045031 1.055953 1.071402 1.089375 1.098564 1.121097 1.131861 1.187127 1.190306 1.222666 1.276347 1.304161 1.320155 1.380595 1.404904 1.468126 1.587580 5.008332 5.049113 5.081119 7.310498 22.291422 22.495008 22.520871 22.541024 22.606777 22.632710 22.657226 22.660242 22.671293 22.755843 41.352889 41.407363 41.448231 191.543230</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">121.098336 29.119387 29.118425 29.118423 15.952795 15.955506 15.954602 15.953447 15.955694 15.954774 15.956687 15.958367 15.958893 15.957667 18.407866 17.470523 17.476456 17.477054 2.582897 2.776375 2.869736 1.533840 1.524789 1.736513 1.496497 1.597008 2.318736 1.465535 1.587184 1.737704 1.240486 1.335159 2.155508 1.391322 1.737603 1.335625 1.252553 2.178644 1.257116 1.052139 1.955606 1.259430 1.038456 1.378263 1.457505 1.220565 1.135719 1.313756 1.258962 1.036082 2.186708 2.191870 1.838308 2.222548 1.758334 2.364700 1.418543 3.292541 2.200775 1.453949 2.571980 2.853239 3.026440 1.481202 1.665721 1.068372 0.974921 1.229146 1.168176 1.075116 1.129564 1.252892 1.199919 1.414832 1.103679 1.262040 1.027733 1.094368 1.116890 1.243417 1.229251 1.183353 1.339737 1.231111 1.307988 1.374901 1.299531 1.483050 1.255395 1.202876 1.364623 1.497815 1.372184 1.779091 1.803738 1.591758 1.667672 1.961732 1.809504 1.958899 1.980496 2.198819 2.153360 2.110464 2.023824 2.411685 1.688157 1.921619 2.434170 2.158232 2.307103 2.537611 2.506754 2.274144 1.997497 2.139850 3.050250 2.786232 2.295440 2.340653 2.274149 2.165431 2.507468 2.658282 2.346839 2.457237 2.492297 2.590391 2.571789 2.857762 2.825815 2.701220 2.988422 3.024793 2.894627 3.090261 3.198334 3.035303 3.038856 2.663006 2.787878 2.775293 3.066381 2.771269 2.747513 2.594691 2.608791 2.613044 2.663381 2.667802 2.653788 4.004117 2.705337 3.454851 4.797507 2.892391 2.925426 4.804168 13.805472 13.878927 13.878070 29.713172 57.406695 57.415714 57.407883 57.410275 57.403888 57.396297 57.379044 57.381693 57.395802 57.384315 105.861227 105.855759 105.852987 495.326582</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.008086455117D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2819.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 15:05:26 2017</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O 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="28">1.166538 -0.583419 -0.543800 -0.526349 -0.572140 -0.367696 0.566999 -0.352171 -0.421676 -0.202361 -0.422667 -0.698352 -0.232127 -0.202008 0.215814 0.219903 0.213105 0.207728 0.204123 0.204882 0.292139 0.256578 0.213181 0.212801 0.223030 0.285172 0.245382 0.397393</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="52">-9.94541 -9.94342 -9.94136 -9.93819 -9.93444 -9.91556 -9.90515 -9.90094 -9.88830 -7.91098 -5.93058 -5.92969 -5.92804 -1.00375 -0.91822 -0.90077 -0.81871 -0.74954 -0.72448 -0.71055 -0.66150 -0.64727 -0.59503 -0.56974 -0.54444 -0.52799 -0.49400 -0.47908 -0.45605 -0.45011 -0.42388 -0.41603 -0.40984 -0.40281 -0.39210 -0.37219 -0.37007 -0.35955 -0.35343 -0.34325 -0.33325 -0.31491 -0.30628 -0.29571 -0.28961 -0.28661 -0.27718 -0.26759 -0.25928 -0.25729 -0.24695 -0.24632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.12127 -0.08759 -0.06659 -0.03912 -0.00358 0.01204 0.04844 0.06564 0.07500 0.07710 0.09076 0.11187 0.11377 0.11907 0.12952 0.13905 0.14859 0.15467 0.16070 0.16503 0.17461 0.18193 0.18586 0.19252 0.21500 0.21782 0.23192 0.24545 0.25773 0.26258 0.26860 0.27112 0.28342 0.29240 0.30133 0.31785 0.31961 0.33342 0.33852 0.34984 0.35275 0.36152 0.37339 0.37464 0.38573 0.39031 0.41690 0.42148 0.43187 0.45012 0.45763 0.46445 0.47683 0.49481 0.51296 0.53038 0.55289 0.56939 0.58411 0.59069 0.59510 0.60473 0.61903 0.63276 0.64083 0.68634 0.72050 0.73096 0.74825 0.76920 0.78461 0.79143 0.80808 0.84026 0.85961 0.87143 0.90450 0.91078 0.92699 0.96223 0.97850 0.98478 1.00811 1.01942 1.04503 1.05595 1.07140 1.08938 1.09856 1.12110 1.13186 1.18713 1.19031 1.22267 1.27635 1.30416 1.32016 1.38059 1.40490 1.46813 1.58758 5.00833 5.04911 5.08112 7.31050 22.29142 22.49501 22.52087 22.54102 22.60678 22.63271 22.65723 22.66024 22.67129 22.75584 41.35289 41.40736 41.44823 191.54323</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="176">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">0.74108 1.22731 0.97830 1.00462 1.16331 0.54969 1.79759 1.79722 1.79496 0.20832 0.20872 0.20989 0.71459 0.70560 0.66453 0.39844 0.41061 0.44274 1.13266 0.85919 0.96507 0.95987 1.16708 1.16711 1.00195 0.46828 0.44099 0.40737 1.13288 0.85886 0.98408 1.01257 1.22883 1.02027 1.00706 0.49164 0.39212 0.37748 1.13289 0.85886 0.98414 1.01277 0.93071 1.11924 1.20566 0.33662 0.44028 0.48385 1.17426 0.81416 0.72108 0.69876 0.86230 0.92504 0.89019 0.09143 0.23226 0.15086 1.17433 0.81424 0.72744 0.61205 0.86530 0.90942 0.87010 0.07535 0.18658 0.12075 1.17445 0.81393 0.76060 0.39481 0.90091 0.89472 0.77017 -0.15946 -0.21945 0.13606 1.17431 0.81430 0.72473 0.60731 0.86040 0.90824 0.88240 0.07751 0.16435 0.12493 1.17436 0.81394 0.75139 0.57846 0.88964 0.94106 0.79111 0.00683 0.24533 0.21218 1.17445 0.81385 0.75291 0.58689 0.83864 0.86328 0.87193 -0.02496 -0.03610 0.20494 1.17441 0.81402 0.75501 0.56432 0.92196 0.91001 0.77336 0.16100 0.11932 0.20807 1.17426 0.81437 0.72463 0.68663 0.90322 0.91154 0.88621 0.20131 0.21784 0.17265 1.17438 0.81406 0.75455 0.56213 0.95215 0.88156 0.78185 0.15131 -0.00989 0.19654 1.17442 0.81413 0.75731 0.52334 0.89917 0.92333 0.78085 -0.03886 0.14859 0.21904 0.51211 0.27858 0.51222 0.27206 0.51333 0.28199 0.51297 0.27472 0.51388 0.29088 0.51372 0.28733 0.50696 0.20506 0.51464 0.24093 0.51068 0.27803 0.51050 0.27529 0.51100 0.26949 0.50679 0.20729 0.51381 0.24428 0.47423 0.14405</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O 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="28">0.982501 -0.569567 -0.505793 -0.505017 -0.560312 -0.355575 0.533265 -0.338475 -0.404311 -0.045822 -0.401475 -0.692656 -0.258647 -0.201308 0.209313 0.215718 0.204688 0.212308 0.195239 0.198948 0.287984 0.244434 0.211295 0.214204 0.219509 0.285917 0.241910 0.381724</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.80513645e+00 8.44319191e-01 -4.96269831e-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">4.5882 2.1460 -1.2614</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2200</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2499 -84.9753 -95.7633</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2066 9.1889 2.6358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9204 8.3542 -2.4338 0.2066 9.1889 2.6358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">94.8130 51.1427 3.1552 -2.9623 2.3026 -26.7323 7.1743 10.2246 -24.0277 -18.5978</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5097.2589 -977.4963 -404.8173 30.8280 136.1443 -18.5218 25.1464 17.9202 13.5415 -900.2624 -862.4425 -237.6274 67.3300 78.9240 -5.9791</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">-1012.1693197</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.236E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.394E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.4016391,6.211126,-1.8094869,0.1536064,6.8317037,1.9596266</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.8051364 0.8443192 -0.4962698</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.88520061"
                        y3="-0.96073983"
                        z3="0.09341288">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000066778 0.000030375 -0.000026458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021358 0.000001810 -0.000021283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001006 -0.000017217 0.000011889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036507 -0.000032758 -0.000009670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023895 -0.000014609 -0.000007379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011655 0.000008924 0.000009587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000023118 0.000025436 -0.000015020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001835 0.000005781 0.000009679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019190 -0.000016505 0.000002261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000036816 0.000012044 0.000004880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013790 -0.000011434 0.000015455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004544 0.000002051 -0.000007022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003207 -0.000013663 0.000003564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005780 0.000007059 0.000003956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006077 -0.000002956 0.000005511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004513 -0.000001448 0.000002713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002517 -0.000001034 0.000004485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002136 0.000001894 0.000000668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002507 -0.000003046 0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001091 -0.000002642 -0.000004131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005139 0.000000367 -0.000008131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003918 -0.000000818 0.000004448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001892 0.000004736 0.000005129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002353 0.000006229 0.000001044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001209 0.000003814 0.000001879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002331 0.000003523 -0.000001058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001925 -0.000000362 0.000006644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007569 0.000004450 0.000003427</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6066161"
                        y3="-1.6739888"
                        z3="-1.60265206"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.59313207"
                        y3="-2.1171192"
                        z3="1.18711454"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.30214225"
                        y3="-0.17873093"
                        z3="0.08810349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.24559938"
                        y3="0.31310858"
                        z3="0.96879259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.11305227"
                        y3="-0.26581186"
                        z3="-0.18519395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.86620552"
                        y3="0.7401703"
                        z3="0.49718628"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.51340385"
                        y3="-0.71113988"
                        z3="0.29244683"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21689785"
                        y3="-0.1759602"
                        z3="0.5139592"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.458434"
                        y3="0.25368618"
                        z3="0.02561886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.635083"
                        y3="2.04487696"
                        z3="-0.01464549"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.3804211"
                        y3="-1.27734663"
                        z3="-0.85218829"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71791836"
                        y3="1.53553804"
                        z3="-0.4816396"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6335555"
                        y3="2.44233822"
                        z3="-0.49351368"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77724235"
                        y3="1.17723854"
                        z3="1.41290558"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.15628974"
                        y3="-0.45257619"
                        z3="1.76339276"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.21664531"
                        y3="0.49700313"
                        z3="-0.98345472"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.58481731"
                        y3="-1.12619824"
                        z3="-0.64312808"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.03179607"
                        y3="0.15070335"
                        z3="0.7605565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.40155167"
                        y3="-1.4762951"
                        z3="1.08756801"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0975946"
                        y3="-1.1888468"
                        z3="0.9139708"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46340621"
                        y3="2.76335421"
                        z3="-0.02715157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53705367"
                        y3="-0.52093271"
                        z3="-1.64410679"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.89746272"
                        y3="-2.1561049"
                        z3="-1.31924587"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.37419011"
                        y3="-1.59338498"
                        z3="-0.48594724"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.71649166"
                        y3="1.81462749"
                        z3="-0.83063028"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.78419059"
                        y3="3.45746302"
                        z3="-0.87467543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.32214667"
                        y3="-2.35683178"
                        z3="-1.76065529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.8852"
                        y3="-0.96074"
                        z3="0.09341"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.60662"
                        y3="-1.67399"
                        z3="-1.60265"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.59313"
                        y3="-2.11712"
                        z3="1.18712"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.30214"
                        y3="-0.17873"
                        z3="0.0881"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2456"
                        y3="0.31311"
                        z3="0.96879"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.11305"
                        y3="-0.26581"
                        z3="-0.18519"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.86621"
                        y3="0.74017"
                        z3="0.49719"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.5134"
                        y3="-0.71114"
                        z3="0.29245"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2169"
                        y3="-0.17596"
                        z3="0.51396"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.45843"
                        y3="0.25369"
                        z3="0.02562"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.63508"
                        y3="2.04488"
                        z3="-0.01465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.38042"
                        y3="-1.27735"
                        z3="-0.85219"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71792"
                        y3="1.53554"
                        z3="-0.48164"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.63356"
                        y3="2.44234"
                        z3="-0.49351"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.77724"
                        y3="1.17724"
                        z3="1.41291"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.15629"
                        y3="-0.45258"
                        z3="1.76339"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.21665"
                        y3="0.4970"
                        z3="-0.98346"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.58482"
                        y3="-1.1262"
                        z3="-0.64313"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.0318"
                        y3="0.1507"
                        z3="0.76056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.40155"
                        y3="-1.4763"
                        z3="1.08757"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0976"
                        y3="-1.18885"
                        z3="0.91397"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46341"
                        y3="2.76335"
                        z3="-0.02715"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.53705"
                        y3="-0.52093"
                        z3="-1.64411"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.89746"
                        y3="-2.15611"
                        z3="-1.31925"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.37419"
                        y3="-1.59339"
                        z3="-0.48595"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.71649"
                        y3="1.81463"
                        z3="-0.83063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.78419"
                        y3="3.45746"
                        z3="-0.87468"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.32215"
                        y3="-2.35683"
                        z3="-1.76066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.1701999999999</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/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/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-10344.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=000033593-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000033593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 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="28">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 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="28">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="28">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">0.000079 0.000018 0.013920 0.003696</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.152847e-07</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">976.9918138905</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.885201"
                                 y3="-0.96074"
                                 z3="0.093413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.606616"
                                 y3="-1.673989"
                                 z3="-1.602652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.593132"
                                 y3="-2.117119"
                                 z3="1.187115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.302142"
                                 y3="-0.178731"
                                 z3="0.088103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.245599"
                                 y3="0.313109"
                                 z3="0.968793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.113052"
                                 y3="-0.265812"
                                 z3="-0.185194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.866206"
                                 y3="0.74017"
                                 z3="0.497186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.513404"
                                 y3="-0.71114"
                                 z3="0.292447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.216898"
                                 y3="-0.17596"
                                 z3="0.513959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.458434"
                                 y3="0.253686"
                                 z3="0.025619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.635083"
                                 y3="2.044877"
                                 z3="-0.014645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.380421"
                                 y3="-1.277347"
                                 z3="-0.852188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.717918"
                                 y3="1.535538"
                                 z3="-0.48164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.633556"
                                 y3="2.442338"
                                 z3="-0.493514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.777242"
                                 y3="1.177239"
                                 z3="1.412906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.15629"
                                 y3="-0.452576"
                                 z3="1.763393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.216645"
                                 y3="0.497003"
                                 z3="-0.983455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.584817"
                                 y3="-1.126198"
                                 z3="-0.643128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.031796"
                                 y3="0.150703"
                                 z3="0.760557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.401552"
                                 y3="-1.476295"
                                 z3="1.087568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.097595"
                                 y3="-1.188847"
                                 z3="0.913971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.463406"
                                 y3="2.763354"
                                 z3="-0.027152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.537054"
                                 y3="-0.520933"
                                 z3="-1.644107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.897463"
                                 y3="-2.156105"
                                 z3="-1.319246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.37419"
                                 y3="-1.593385"
                                 z3="-0.485947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.716492"
                                 y3="1.814627"
                                 z3="-0.83063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.784191"
                                 y3="3.457463"
                                 z3="-0.874675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.322147"
                                 y3="-2.356832"
                                 z3="-1.760655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.860906 0.000000 1.618240 2.824774 0.000000 1.618421 2.822987 2.808183 0.000000 5.358553 5.839938 5.419132 6.624986 0.000000 6.044798 6.058610 6.153950 7.420740 1.555413 0.000000 4.138742 4.722073 4.539507 5.265316 1.519052 2.554596 0.000000 7.405489 7.430556 7.299319 8.833972 2.578657 1.545135 3.930683 0.000000 2.812931 3.526313 3.141294 4.107381 2.551461 3.403741 1.418693 4.765631 0.000000 1.874857 2.772277 2.873557 2.877076 3.822691 4.605736 2.421362 6.055158 1.401600 0.000000 4.630098 5.182696 5.402574 5.415827 2.561237 3.392448 1.420440 4.767736 2.436680 2.755504 0.000000 8.325558 8.032016 8.272939 9.789950 3.958867 2.570807 5.125361 1.543534 5.865952 7.062899 5.852938 0.000000 2.815074 3.513903 4.110066 3.153021 4.394036 5.164399 2.875484 6.669044 2.484654 1.402779 2.452371 7.644347 0.000000 4.122539 4.697585 5.239571 4.546076 3.868009 4.633164 2.475510 6.087147 2.836211 2.395855 1.413059 7.080439 1.413601 0.000000 6.194778 6.797722 6.304339 7.328809 1.107520 2.179240 2.163708 2.799225 3.406483 4.551754 2.716531 4.234641 4.891232 4.107123 0.000000 5.335138 5.958807 5.065551 6.677794 1.107086 2.178822 2.165696 2.790434 2.696224 4.072456 3.422391 4.232792 4.899210 4.610574 1.778966 0.000000 6.365311 6.245557 6.730417 7.624763 2.188154 1.108981 2.788546 2.183831 3.805830 4.788924 3.162115 2.801335 5.067572 4.341476 2.529494 3.093740 0.000000 5.521863 5.307706 5.580580 6.990179 2.187456 1.108603 2.781595 2.183351 3.176698 4.324255 3.775205 2.807482 5.062059 4.807781 3.093562 2.535497 1.774771 0.000000 8.022420 8.201195 7.966461 9.363927 2.798684 2.179337 4.215326 1.109338 5.264628 6.532521 4.849734 2.182158 7.001390 6.238630 2.561708 3.104539 2.540920 3.096533 0.000000 7.372307 7.509380 7.024683 8.856460 2.804319 2.178400 4.214254 1.109140 4.832182 6.201613 5.272553 2.181838 6.998676 6.573265 3.128174 2.558504 3.096296 2.533457 1.775181 0.000000 2.914806 3.586634 2.676565 4.402341 2.783781 3.516875 2.196299 4.677158 1.095529 2.173006 3.443271 5.756371 3.463445 3.931129 3.756592 2.518652 4.174506 3.102228 5.303639 4.511661 0.000000 5.726587 6.223929 6.461344 6.473847 2.758158 3.452847 2.173672 4.634300 3.428672 3.852060 1.096579 5.687790 3.440191 2.172048 2.513104 3.745443 3.020713 4.094582 4.492197 5.277303 4.352279 0.000000 8.610853 8.225000 8.755773 9.996371 4.284454 2.840651 5.290779 2.198699 6.155016 7.233593 5.767829 1.106269 7.629877 6.941273 4.454849 4.800551 2.618578 3.175533 2.547310 3.108718 6.224078 5.476832 0.000000 7.999648 7.524889 7.898885 9.514377 4.285385 2.836090 5.285723 2.198404 5.782586 6.929154 6.125203 1.106168 7.621882 7.240144 4.803246 4.463037 3.158621 2.620339 3.108857 2.549671 5.556388 6.137046 1.785609 0.000000 9.299044 9.050326 9.137084 10.784936 4.774542 3.533826 6.062171 2.201540 6.815522 8.063707 6.811492 1.105255 8.675966 8.086756 4.921385 4.914433 3.819336 3.821298 2.529355 2.526056 6.633809 6.580841 1.786697 1.786551 0.000000 2.930014 3.574707 4.420988 2.707736 5.487698 6.223214 3.969040 7.740297 3.466746 2.180002 3.457152 8.667224 1.093999 2.201429 5.968319 5.967677 6.079606 6.065269 8.083099 8.073178 4.350070 4.360872 8.616125 8.601033 9.714620 0.000000 4.987179 5.493904 6.212826 5.150226 4.739722 5.433844 3.462585 6.841340 3.930889 3.395485 2.179309 7.773119 2.172583 1.094739 4.807936 5.558258 4.978237 5.693310 6.887260 7.421880 5.025820 2.500355 7.508515 7.999436 8.769526 2.536659 0.000000 2.361686 1.001611 3.046026 3.020334 6.751168 6.947390 5.677285 8.265554 4.424098 3.671376 6.171164 8.816195 4.399997 5.645016 7.730698 6.786632 7.176644 6.136412 9.079240 8.279085 4.349201 7.219616 9.048179 8.233901 9.809520 4.316577 6.405639 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.784358"
                                 y3="-0.705743"
                                 z3="-0.111431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.531471"
                                 y3="-1.417928"
                                 z3="1.589101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.529149"
                                 y3="-1.877422"
                                 z3="-1.198049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.174809"
                                 y3="0.122467"
                                 z3="-0.112628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.386645"
                                 y3="0.393558"
                                 z3="-0.986851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.233165"
                                 y3="-0.206885"
                                 z3="0.171676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.021471"
                                 y3="0.868485"
                                 z3="-0.519663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.618693"
                                 y3="-0.700793"
                                 z3="-0.301411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.091166"
                                 y3="-0.011605"
                                 z3="-0.532702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.318493"
                                 y3="0.461468"
                                 z3="-0.048601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.83277"
                                 y3="2.183033"
                                 z3="-0.015673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.465206"
                                 y3="-1.288569"
                                 z3="0.84769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.536286"
                                 y3="1.75408"
                                 z3="0.450908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.422692"
                                 y3="2.624776"
                                 z3="0.459103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.946975"
                                 y3="1.237145"
                                 z3="-1.435172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.273169"
                                 y3="-0.373367"
                                 z3="-1.777159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.360818"
                                 y3="0.556723"
                                 z3="0.965682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.676347"
                                 y3="-1.046762"
                                 z3="0.633801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.165733"
                                 y3="0.140805"
                                 z3="-0.773735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.482704"
                                 y3="-1.46645"
                                 z3="-1.092275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.00476"
                                 y3="-1.030169"
                                 z3="-0.926712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.684267"
                                 y3="2.873936"
                                 z3="-0.006125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.645669"
                                 y3="-0.53314"
                                 z3="1.635466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.953026"
                                 y3="-2.148245"
                                 z3="1.319109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.448489"
                                 y3="-1.639241"
                                 z3="0.484681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.525565"
                                 y3="2.067881"
                                 z3="0.796871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.540316"
                                 y3="3.646498"
                                 z3="0.834205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.269274"
                                 y3="-2.075939"
                                 z3="1.750015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.1701999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14O3S/c1-2-3-5-9-6-4-7-10(8-9)14(11,12)13/h4,6-8,11H,2-3,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,6,14,5,11,13,9,7,10,2,3,4,1/E:(12,13)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1CCC3CC3C3C3CC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s1s9;s7;s8;s10;s11s13;s5;s5;s6;s6;s8;s8;s9;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0507081 0.2629771 0.2327467</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= 6786 NPrTT= 33746 LenC2= 6009 LenP2D= 19503.</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= 176 RedAO= T EigKep= 9.29D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28.</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">-1011.51600925405</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.26873530529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.247273948754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.53331875486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264583449569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1011.00818742350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.525131331362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.15456943923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.146382015730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.13898069667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015588742560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.12883783396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010142862716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16800195864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039164124687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16902360433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001021645691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16905058418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026979842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16905713733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006553150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930835371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251216381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930617728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002176431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930878625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002608977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930878103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930890474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930890943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930891068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930891082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930891081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1012.16930891082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1012.16930891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.008086446963e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.331836121781e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.334588552016e+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=124200494.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      114290 IEndB=      114290 NGot=  4160749568 MDV=  4039321603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4039321603 LenY=  4039290186</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=  15576 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 4160749108 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=124094538.</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= 15576 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 3.25D+02 8.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 2.24D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 6.39D-01 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 7.34D-04 4.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 9.60D-08 2.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 7.37D-12 4.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 1.55D-15 4.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 400 with 87 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 143.70 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">185.761 -3.892 142.696 8.878 9.397 102.647</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.518 15.956 302.806 21.998 46.987 220.443</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">PT892.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 15:07:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-88.32040 -18.80282 -18.78511 -18.78507 -9.97361 -9.94541 -9.94341 -9.94136 -9.93819 -9.93444 -9.91556 -9.90515 -9.90094 -9.88830 -7.91098 -5.93058 -5.92969 -5.92804 -1.00375 -0.91822 -0.90076 -0.81871 -0.74954 -0.72447 -0.71054 -0.66150 -0.64727 -0.59503 -0.56974 -0.54444 -0.52799 -0.49400 -0.47908 -0.45605 -0.45011 -0.42388 -0.41602 -0.40984 -0.40281 -0.39210 -0.37219 -0.37007 -0.35955 -0.35343 -0.34324 -0.33326 -0.31492 -0.30628 -0.29571 -0.28961 -0.28661 -0.27718 -0.26759 -0.25927 -0.25729 -0.24695 -0.24631</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.12127 -0.08759 -0.06659 -0.03912 -0.00358 0.01204 0.04844 0.06564 0.07500 0.07710 0.09076 0.11187 0.11377 0.11907 0.12952 0.13904 0.14859 0.15467 0.16070 0.16504 0.17461 0.18193 0.18586 0.19252 0.21500 0.21782 0.23192 0.24545 0.25774 0.26259 0.26860 0.27112 0.28343 0.29241 0.30134 0.31785 0.31961 0.33342 0.33852 0.34984 0.35275 0.36152 0.37339 0.37463 0.38574 0.39032 0.41689 0.42148 0.43186 0.45012 0.45763 0.46446 0.47683 0.49481 0.51296 0.53038 0.55289 0.56939 0.58411 0.59069 0.59510 0.60474 0.61903 0.63275 0.64083 0.68634 0.72051 0.73097 0.74826 0.76919 0.78461 0.79143 0.80808 0.84026 0.85961 0.87142 0.90451 0.91078 0.92699 0.96223 0.97850 0.98479 1.00811 1.01942 1.04503 1.05596 1.07140 1.08938 1.09856 1.12110 1.13186 1.18713 1.19031 1.22267 1.27635 1.30417 1.32015 1.38059 1.40490 1.46813 1.58758 5.00833 5.04910 5.08111 7.31049 22.29142 22.49501 22.52087 22.54102 22.60678 22.63271 22.65723 22.66024 22.67129 22.75584 41.35289 41.40736 41.44823 191.54323</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O 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="28">0.982487 -0.569561 -0.505791 -0.505017 -0.560362 -0.355596 0.533346 -0.338438 -0.404312 -0.045881 -0.401480 -0.692668 -0.258607 -0.201324 0.209320 0.215729 0.204692 0.212312 0.195235 0.198943 0.287978 0.244427 0.211296 0.214203 0.219506 0.285920 0.241918 0.381723</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.982487 -0.187838 -0.505791 -0.505017 -0.135312 0.061409 0.533346 0.055740 -0.116334 -0.045881 -0.157053 -0.047662 0.027313 0.040594</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.83135491e+00 7.87355182e-01 4.93928758e-01</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.85761370e+02 -3.89231236e+00 1.42695722e+02 8.87766033e+00 9.39651087e+00 1.02647010e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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