<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.64486"
                        y3="1.34503"
                        z3="0.00631"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.98382"
                        y3="-0.39378"
                        z3="0.00327"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.99261"
                        y3="1.86378"
                        z3="0.03261"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.56434"
                        y3="3.13045"
                        z3="0.04184"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.49229"
                        y3="-1.95466"
                        z3="-0.0281"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.86517"
                        y3="-2.68803"
                        z3="-0.04458"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8624"
                        y3="-0.50665"
                        z3="-0.01047"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.9891"
                        y3="-1.60082"
                        z3="-0.03491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.22049"
                        y3="-0.3313"
                        z3="-0.0144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09343"
                        y3="0.70642"
                        z3="0.00925"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93219"
                        y3="1.82904"
                        z3="0.02077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.34489"
                        y3="0.82375"
                        z3="0.01659"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.45441"
                        y3="-0.35101"
                        z3="0.00987"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.85631"
                        y3="-1.81025"
                        z3="-0.01496"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.11808"
                        y3="-2.2249"
                        z3="0.85307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.12669"
                        y3="-2.2013"
                        z3="-0.91015"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.9614"
                        y3="-3.34812"
                        z3="0.83093"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.95312"
                        y3="-3.32378"
                        z3="-0.93878"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63534"
                        y3="-1.68496"
                        z3="-0.92672"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.64307"
                        y3="-1.70882"
                        z3="0.84872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.23059"
                        y3="3.88163"
                        z3="0.04459"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4322"
                        y3="3.36825"
                        z3="0.04786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.77021"
                        y3="0.18038"
                        z3="0.92399"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.77805"
                        y3="0.21329"
                        z3="-0.88155"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.94695"
                        y3="-1.92104"
                        z3="-0.01068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46663"
                        y3="-2.31724"
                        z3="-0.90821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.45643"
                        y3="-2.34994"
                        z3="0.85434"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H13NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.17749999999995</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/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/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-13775.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=000264105.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 12 12 12 12 12 12 12 12 12 12 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="27">31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 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="27">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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 11 12 13 12 11 21 22 6 7 15 16 8 17 18 9 10 9 19 20 11 12 14 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7293 1.7798 1.3751 1.4712 1.2253 1.3526 1.0041 1.0245 1.5566 1.4947 1.1055 1.1054 1.5638 1.1007 1.1007 1.3694 1.4364 1.4842 1.1046 1.1046 1.4014 1.4431 1.5138 1.1035 1.1035 1.0963 1.0985 1.0986</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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 12 11 11 21 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 9 9 19 1 1 7 7 7 11 1 1 4 2 2 3 2 2 2 14 14 23 13 13 13 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 13 21 22 22 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 9 19 20 19 20 20 7 8 8 11 12 12 4 10 10 3 10 10 14 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">91.5797 116.0196 122.6436 119.2064 118.1482 103.7782 112.3494 112.3518 111.3549 111.3592 105.8027 107.8357 110.5634 110.5611 110.4377 110.4364 107.0279 111.6911 133.2955 115.0134 102.8599 111.2571 111.2536 112.2901 112.2825 106.9805 111.5595 134.6054 113.8351 110.8684 127.0343 122.0972 121.5669 110.979 127.454 120.4001 113.0217 126.5782 103.7265 107.6836 107.7213 113.6909 113.6922 109.8151 111.1916 111.3485 111.3429 108.0254 108.0237 106.713</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">11 11 9 9 13 13 12 12 12 21 21 22 22 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 10 10 5 5 9 9 6 6 19 19 20 20 7 7 12 12 7 7 11 11 2 2 2 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 2 2 2 2 2 4 4 4 4 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 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 11 11 12 12 13 13 13 11 11 11 11 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 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">7 8 4 10 3 10 14 23 24 1 10 1 10 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 9 19 20 9 19 20 9 19 20 1 8 1 8 11 12 11 12 1 7 1 7 1 7 1 4 1 4 2 3 2 3 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.0014 -179.9886 179.9116 -0.0091 -0.014 179.9954 179.7129 -59.4895 58.8961 0.3877 -179.7056 179.8888 -0.2045 0.0205 120.85 -120.8061 -120.3908 0.4387 118.7826 120.4382 -118.7323 -0.3884 -0.0131 179.9849 121.0687 -58.9333 -121.0999 58.8981 -0.0203 -120.436 120.3847 -120.9284 118.6559 -0.5234 120.8843 0.4686 -118.7108 -179.9901 0.0 0.0115 -179.9984 179.9836 -0.0413 -0.0184 179.9567 -180.0 0.013 -60.2973 119.7156 60.3053 -119.6818 0.0166 -179.8983 -179.96 0.1251 0.0389 -179.9509 -179.9885 0.0217 179.8901 -59.5878 59.374 63.2334 -176.2446 -57.2828 -63.4073 57.1148 176.0766</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 6042 LenP2D= 19969.</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= 174 RedAO= T EigKep= 1.00D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 5 out of a maximum of 156</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="75">0.00344 0.00584 0.00749 0.01114 0.01275 0.01362 0.01519 0.01607 0.01686 0.01769 0.01897 0.02022 0.02316 0.02319 0.03168 0.03227 0.05024 0.05079 0.05414 0.05607 0.05736 0.05806 0.05815 0.05932 0.07461 0.07563 0.07889 0.08319 0.09387 0.11120 0.11140 0.13209 0.13486 0.15917 0.16000 0.16065 0.16140 0.20011 0.21906 0.22267 0.23497 0.24645 0.25000 0.25000 0.25060 0.25815 0.26293 0.26851 0.27636 0.28127 0.31181 0.31691 0.33086 0.33088 0.33177 0.33183 0.33294 0.33297 0.33386 0.33607 0.33608 0.33843 0.33896 0.34141 0.36824 0.37015 0.38898 0.39434 0.43522 0.46772 0.47446 0.50328 0.53805 0.61316 0.86063</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52149771D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133524 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000074 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">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 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.44401 3.43661 2.64980 2.82021 2.41645 2.58455 1.91989 1.95161 2.98126 2.86078 2.08881 2.08878 2.98732 2.08566 2.08566 2.59141 2.74663 2.84279 2.09293 2.09292 2.68059 2.74252 2.88394 2.08870 2.08864 2.08915 2.08536 2.08539 1.55471 2.01721 2.14029 2.00532 2.13758 1.81274 1.95533 1.95528 1.94419 1.94413 1.85466 1.89114 1.92829 1.92820 1.92301 1.92288 1.87062 1.92981 2.35362 1.99975 1.76837 1.94899 1.94901 1.96707 1.96700 1.86517 1.96124 2.29923 2.02272 1.95302 2.24789 2.08227 2.12698 1.95605 2.20015 2.11884 1.98227 2.18207 1.86230 1.89506 1.89531 1.96288 1.96300 1.88335 1.91624 1.93558 1.93574 1.89162 1.89159 1.89190 -0.00021 3.14150 3.14148 0.00027 -0.00045 -3.14083 3.13521 -1.02831 1.01524 0.00264 -3.13939 -3.14154 -0.00039 0.00074 2.10897 -2.10727 -2.09965 0.00857 2.07553 2.10103 -2.07393 -0.00698 -0.00043 3.14106 2.10748 -1.03422 -2.10824 1.03325 -0.00076 -2.09875 2.09717 -2.11225 2.07294 -0.01433 2.11055 0.01256 -2.07471 -3.14157 -0.00007 0.00010 -3.14158 -3.14138 -0.00014 0.00010 3.14135 -3.14118 0.00053 -1.05605 2.08566 1.05687 -2.08460 -0.00026 -3.14145 -3.14154 0.00045 -0.00146 3.14140 3.13976 -0.00056 3.14056 -1.05264 1.05050 1.06452 -3.12869 -1.02554 -1.06620 1.02379 3.12693</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">-0.00002 -0.00037 -0.00075 -0.00030 -0.00023 -0.00011 0.00008 -0.00014 0.00001 0.00007 0.00000 0.00000 0.00010 0.00000 0.00000 0.00016 -0.00007 -0.00017 0.00000 0.00000 -0.00008 -0.00013 -0.00019 0.00001 0.00001 -0.00005 0.00005 0.00004 0.00010 -0.00011 0.00011 -0.00003 -0.00008 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00007 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 -0.00019 0.00018 0.00001 -0.00007 0.00019 -0.00012 0.00021 0.00009 -0.00029 0.00010 0.00015 -0.00025 -0.00020 0.00004 0.00004 0.00005 0.00005 0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00005 0.00006 0.00004 -0.00005 -0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">0.00019 0.00005 0.00001 -0.00001 0.00006 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00004 -0.00001 -0.00001 -0.00006 -0.00012 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00006 0.00010 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00007 0.00003 0.00007 -0.00010 0.00009 0.00001 -0.00010 0.00000 0.00010 -0.00010 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00025 -0.00156 -0.00164 -0.00075 -0.00038 -0.00032 0.00016 -0.00021 -0.00001 0.00029 -0.00001 -0.00002 0.00035 -0.00003 -0.00003 0.00037 -0.00021 -0.00063 -0.00002 -0.00001 0.00018 -0.00023 -0.00063 0.00001 0.00001 -0.00014 0.00010 0.00009 0.00052 0.00002 0.00061 -0.00010 -0.00051 -0.00008 0.00021 0.00022 -0.00002 0.00000 -0.00031 -0.00007 0.00021 0.00017 -0.00006 -0.00008 -0.00018 -0.00003 -0.00048 0.00051 0.00016 -0.00047 -0.00045 0.00042 0.00042 -0.00010 -0.00078 0.00077 0.00001 -0.00049 0.00011 0.00038 0.00050 0.00025 -0.00075 0.00006 0.00061 -0.00068 -0.00102 -0.00015 -0.00022 0.00030 0.00030 0.00073 0.00064 0.00000 0.00001 -0.00009 -0.00008 -0.00050 0.00033 0.00025 -0.00021 -0.00046 0.00147 -0.00168 -0.00018 -0.00049 0.00017 -0.00076 -0.00047 0.00000 0.00028 0.00011 0.00013 0.00015 0.00008 0.00009 0.00011 0.00019 0.00020 0.00022 -0.00005 -0.00003 0.00014 0.00016 -0.00026 -0.00025 -0.00014 -0.00051 0.00024 -0.00032 -0.00069 0.00006 -0.00001 -0.00038 0.00036 -0.00012 -0.00005 -0.00013 -0.00006 -0.00024 0.00005 -0.00023 0.00007 0.00020 0.00012 -0.00005 -0.00014 0.00044 0.00035 0.00048 0.00022 0.00022 -0.00004 0.00162 -0.00166 0.00194 -0.00134 0.00013 0.00044 -0.00018 0.00080 0.00111 0.00048 -0.00061 -0.00030 -0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00006 -0.00151 -0.00163 -0.00075 -0.00033 -0.00034 0.00013 -0.00016 -0.00001 0.00030 -0.00002 -0.00002 0.00036 -0.00004 -0.00004 0.00031 -0.00023 -0.00067 -0.00003 -0.00003 0.00011 -0.00035 -0.00063 0.00000 0.00000 -0.00014 0.00008 0.00008 0.00048 0.00002 0.00057 -0.00016 -0.00041 -0.00008 0.00019 0.00020 -0.00003 0.00000 -0.00028 -0.00006 0.00020 0.00016 -0.00006 -0.00008 -0.00016 -0.00007 -0.00047 0.00054 0.00012 -0.00046 -0.00044 0.00041 0.00041 -0.00006 -0.00081 0.00073 0.00008 -0.00046 0.00019 0.00028 0.00059 0.00026 -0.00085 0.00007 0.00071 -0.00078 -0.00102 -0.00016 -0.00023 0.00032 0.00032 0.00072 0.00060 0.00001 0.00002 -0.00009 -0.00008 -0.00048 0.00034 0.00025 -0.00022 -0.00046 0.00147 -0.00168 -0.00018 -0.00048 0.00015 -0.00077 -0.00048 0.00001 0.00029 0.00012 0.00013 0.00016 0.00009 0.00010 0.00013 0.00017 0.00019 0.00022 -0.00005 -0.00003 0.00012 0.00014 -0.00024 -0.00023 -0.00014 -0.00048 0.00021 -0.00031 -0.00065 0.00004 -0.00003 -0.00037 0.00032 -0.00012 -0.00005 -0.00013 -0.00006 -0.00025 0.00005 -0.00023 0.00007 0.00021 0.00012 -0.00007 -0.00016 0.00046 0.00037 0.00048 0.00022 0.00022 -0.00004 0.00162 -0.00166 0.00194 -0.00135 0.00014 0.00042 -0.00016 0.00081 0.00109 0.00051 -0.00061 -0.00032 -0.00091</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.44395 3.43510 2.64817 2.81946 2.41612 2.58421 1.92002 1.95145 2.98125 2.86108 2.08879 2.08876 2.98768 2.08562 2.08563 2.59172 2.74640 2.84213 2.09289 2.09290 2.68071 2.74217 2.88331 2.08870 2.08864 2.08901 2.08544 2.08547 1.55519 2.01723 2.14086 2.00516 2.13717 1.81266 1.95553 1.95548 1.94416 1.94412 1.85438 1.89108 1.92849 1.92836 1.92295 1.92279 1.87046 1.92975 2.35315 2.00029 1.76849 1.94853 1.94857 1.96748 1.96741 1.86511 1.96042 2.29996 2.02280 1.95256 2.24808 2.08254 2.12757 1.95631 2.19931 2.11891 1.98298 2.18130 1.86128 1.89489 1.89509 1.96320 1.96332 1.88407 1.91684 1.93559 1.93576 1.89153 1.89151 1.89142 0.00013 -3.14144 3.14126 -0.00020 0.00102 3.14068 3.13502 -1.02879 1.01539 0.00187 -3.13987 -3.14153 -0.00010 0.00086 2.10910 -2.10711 -2.09956 0.00868 2.07566 2.10120 -2.07374 -0.00676 -0.00047 3.14103 2.10761 -1.03407 -2.10848 1.03302 -0.00089 -2.09922 2.09737 -2.11256 2.07230 -0.01429 2.11052 0.01219 -2.07439 3.14150 -0.00012 -0.00003 3.14154 3.14156 -0.00009 -0.00012 3.14141 -3.14097 0.00065 -1.05612 2.08550 1.05734 -2.08423 0.00022 -3.14123 -3.14133 0.00041 0.00016 3.13974 -3.14149 -0.00191 3.14070 -1.05222 1.05034 1.06532 -3.12759 -1.02503 -1.06681 1.02346 3.12602</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">0.000749 0.000101 0.004502 0.001335</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">-2.374669e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 11 12 13 12 11 21 22 6 7 15 16 8 17 18 9 10 9 19 20 11 12 14 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8225 1.8186 1.4022 1.4924 1.2787 1.3677 1.016 1.0327 1.5776 1.5139 1.1053 1.1053 1.5808 1.1037 1.1037 1.3713 1.4535 1.5043 1.1075 1.1075 1.4185 1.4513 1.5261 1.1053 1.1053 1.1055 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 12 11 11 21 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 9 9 19 1 1 7 7 7 11 1 1 4 2 2 3 2 2 2 14 14 23 13 13 13 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 13 21 22 22 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 9 19 20 19 20 20 7 8 8 11 12 12 4 10 10 3 10 10 14 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">89.0783 115.5776 122.6293 114.8965 122.4741 103.8621 112.0324 112.0292 111.3939 111.3902 106.2642 108.3545 110.4827 110.4778 110.1805 110.1727 107.1786 110.5702 134.8524 114.5774 101.32 111.6689 111.6702 112.7048 112.701 106.8664 112.3706 131.7362 115.8932 111.9001 128.7947 119.3052 121.8669 112.0736 126.0594 121.4009 113.5756 125.0235 106.7018 108.5788 108.5935 112.4646 112.4716 107.9081 109.7923 110.9003 110.9098 108.3817 108.3803 108.398</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">11 11 9 9 13 13 12 12 12 21 21 22 22 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 10 10 5 5 9 9 6 6 19 19 20 20 7 7 12 12 7 7 11 11 2 2 2 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 2 2 2 2 2 4 4 4 4 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 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">9 9 11 11 12 12 13 13 13 11 11 11 11 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 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">7 8 4 10 3 10 14 23 24 1 10 1 10 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 9 19 20 9 19 20 9 19 20 1 8 1 8 11 12 11 12 1 7 1 7 1 7 1 4 1 4 2 3 2 3 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.0121 -180.0055 179.9934 0.0154 -0.0259 180.0439 179.634 -58.9176 58.1691 0.1515 -179.8738 -179.997 -0.0222 0.0425 120.835 -120.7374 -120.3012 0.4913 118.9189 120.3801 -118.8275 -0.3999 -0.0245 179.9695 120.7498 -59.2562 -120.793 59.201 -0.0434 -120.2493 120.1587 -121.0231 118.771 -0.821 120.9256 0.7197 -118.8723 180.0013 -0.0041 0.006 180.0005 180.0121 -0.008 0.006 179.9859 -179.9764 0.0304 -60.507 119.4997 60.5544 -119.4389 -0.0151 -179.992 -179.9972 0.026 -0.0838 179.989 -180.1052 -0.0324 179.9409 -60.312 60.1895 60.9924 -179.2605 -58.759 -61.0886 58.6586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="2.644858"
                                 y3="1.345029"
                                 z3="0.006309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.983815"
                                 y3="-0.393775"
                                 z3="0.00327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.99261"
                                 y3="1.863782"
                                 z3="0.032605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.564336"
                                 y3="3.13045"
                                 z3="0.041841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.492288"
                                 y3="-1.954664"
                                 z3="-0.028095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.865167"
                                 y3="-2.688033"
                                 z3="-0.044579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.862398"
                                 y3="-0.506652"
                                 z3="-0.010465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.989099"
                                 y3="-1.600821"
                                 z3="-0.034906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.220487"
                                 y3="-0.331301"
                                 z3="-0.014398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.093431"
                                 y3="0.706421"
                                 z3="0.009254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.932189"
                                 y3="1.829037"
                                 z3="0.020766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.344885"
                                 y3="0.823746"
                                 z3="0.016588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.454414"
                                 y3="-0.351012"
                                 z3="0.009867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.856314"
                                 y3="-1.810253"
                                 z3="-0.014957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.118082"
                                 y3="-2.224898"
                                 z3="0.853071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.126688"
                                 y3="-2.201303"
                                 z3="-0.910153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.961403"
                                 y3="-3.348118"
                                 z3="0.830926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.953115"
                                 y3="-3.323775"
                                 z3="-0.938781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.635336"
                                 y3="-1.684961"
                                 z3="-0.92672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.643074"
                                 y3="-1.708821"
                                 z3="0.848722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.230594"
                                 y3="3.881629"
                                 z3="0.044593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.432202"
                                 y3="3.368254"
                                 z3="0.04786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.770207"
                                 y3="0.180375"
                                 z3="0.923994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.778051"
                                 y3="0.213286"
                                 z3="-0.881548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.946949"
                                 y3="-1.921039"
                                 z3="-0.010684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.46663"
                                 y3="-2.317244"
                                 z3="-0.908214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.456428"
                                 y3="-2.34994"
                                 z3="0.854335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.17749999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/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"
                            dictRef="cc:rotconst"
                            size="3">0.8509922 0.4804379 0.3100684</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            size="174">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   N  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">0.74101 1.22739 0.97735 1.00674 1.08898 0.80296 1.79556 1.79405 1.80823 0.21077 0.21071 0.20903 0.67139 0.65357 0.82959 0.45425 0.35860 0.86020 1.13234 0.85930 0.94669 0.89549 1.02179 1.15158 1.26809 0.20597 0.32001 0.47134 1.13240 0.85931 0.96282 0.85009 1.23936 1.12779 1.05669 0.38236 0.28749 0.40215 1.15899 0.83139 0.81581 0.73573 1.01442 0.95901 1.19990 0.21045 0.15769 0.51379 1.17425 0.81417 0.72589 0.63075 0.89425 0.85451 0.93374 0.10745 0.11297 0.24334 1.17431 0.81423 0.72516 0.62359 0.83198 0.88919 0.93096 0.06113 0.15550 0.24613 1.17435 0.81379 0.75602 0.33799 0.90081 0.91030 0.79625 -0.15926 -0.11280 0.19753 1.17426 0.81422 0.72507 0.63303 0.90858 0.83786 0.93234 0.15580 0.08144 0.20538 1.17424 0.81390 0.73550 0.64449 0.92502 0.84101 0.88203 0.07562 -0.00420 0.32354 1.17411 0.81395 0.73697 0.38686 0.88491 0.89844 0.90949 -0.03989 -0.09896 0.23890 1.17437 0.81392 0.74924 0.60186 0.86466 0.89042 0.82003 0.05532 0.03850 0.25193 1.17447 0.81375 0.80066 0.16866 0.92872 0.81513 0.76375 0.06135 0.09035 0.17027 1.17442 0.81420 0.75190 0.58841 0.67065 0.93754 0.97809 0.03213 0.07030 0.20265 1.17420 0.81433 0.72727 0.67602 0.92703 0.86838 0.93594 0.20962 0.12345 0.22931 0.51312 0.25624 0.51312 0.25621 0.51770 0.25748 0.51769 0.25747 0.51487 0.25896 0.51485 0.25899 0.49881 0.19036 0.47205 0.15296 0.51416 0.26163 0.51408 0.26154 0.51170 0.27669 0.51087 0.26070 0.51086 0.26070</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2319 -0.2952 -0.0143</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.8404 -77.9032 -91.1299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1853 0.0300 0.1213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4508 6.3880 -6.8387 5.1853 0.0300 0.1213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.3166 41.9651 0.0212 9.2454 -25.6822 -0.1612 -19.6435 -9.9001 0.7094 0.4092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2680.7825 -1390.7784 -128.3306 -47.6051 3.9992 1.3809 -7.5659 3.7519 -10.2940 -749.9806 -488.6806 -299.8154 -3.7458 2.5680 -35.0069</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="2.699025"
                                 y3="1.415316"
                                 z3="0.005598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.018796"
                                 y3="-0.413865"
                                 z3="0.004049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.956924"
                                 y3="1.923857"
                                 z3="0.036182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.484534"
                                 y3="3.117958"
                                 z3="0.038837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.586819"
                                 y3="-2.035437"
                                 z3="-0.028032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.005059"
                                 y3="-2.72621"
                                 z3="-0.045035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.904456"
                                 y3="-0.555376"
                                 z3="-0.010549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.10968"
                                 y3="-1.595406"
                                 z3="-0.03543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.260837"
                                 y3="-0.353595"
                                 z3="-0.015029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1121"
                                 y3="0.662943"
                                 z3="0.009242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.927012"
                                 y3="1.823966"
                                 z3="0.019778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.331836"
                                 y3="0.808466"
                                 z3="0.018364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.507967"
                                 y3="-0.316164"
                                 z3="0.011667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.041438"
                                 y3="-1.745745"
                                 z3="-0.015545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.007649"
                                 y3="-2.330714"
                                 z3="0.855831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.017537"
                                 y3="-2.30763"
                                 z3="-0.912584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.125168"
                                 y3="-3.383271"
                                 z3="0.83358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.115716"
                                 y3="-3.358755"
                                 z3="-0.942679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.76161"
                                 y3="-1.652962"
                                 z3="-0.928903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.770081"
                                 y3="-1.676312"
                                 z3="0.849974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.116884"
                                 y3="3.913122"
                                 z3="0.043766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.542503"
                                 y3="3.226193"
                                 z3="0.045431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.820155"
                                 y3="0.233946"
                                 z3="0.91808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.827147"
                                 y3="0.270691"
                                 z3="-0.86886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.146879"
                                 y3="-1.732961"
                                 z3="-0.010037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.704057"
                                 y3="-2.274621"
                                 z3="-0.923417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.695593"
                                 y3="-2.312034"
                                 z3="0.866221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.17749999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.060014 0.000000 4.683739 2.338762 0.000000 2.793576 4.329162 2.717830 0.000000 4.046015 3.069162 4.706460 5.154844 0.000000 4.199570 4.641203 6.109586 6.039316 1.577613 0.000000 2.665402 2.926711 3.786327 3.697588 1.513862 2.434140 0.000000 3.038876 5.262971 6.169345 5.395620 2.560958 1.580821 2.438297 0.000000 1.822493 4.280100 4.793633 3.899979 2.372993 2.386551 1.371316 1.504342 0.000000 2.694116 2.387521 2.423115 2.483281 2.740074 3.882345 1.453452 3.753348 2.377186 0.000000 1.818578 3.699448 2.885712 1.367687 3.874662 4.676589 2.379642 4.056993 2.553835 1.418508 0.000000 4.076306 1.402216 1.278730 2.938261 3.430914 4.861361 2.619523 5.050600 3.776083 1.451279 2.476618 0.000000 6.443975 1.492392 2.724708 5.266308 4.441256 6.017059 4.418958 6.740321 5.768988 3.750139 4.924354 2.449568 0.000000 7.444903 2.421852 4.220646 6.644019 4.637331 6.125545 5.087127 7.152725 6.454204 4.801486 6.117971 3.723853 1.526117 0.000000 4.699118 2.905952 4.751092 5.531523 1.105348 2.240306 2.175861 3.324569 3.132639 3.113364 4.339808 3.508457 4.125925 4.168085 0.000000 4.699265 2.903722 4.750459 5.531210 1.105336 2.240256 2.175805 3.325078 3.132865 3.113017 4.339534 3.507720 4.123504 4.160790 1.768593 0.000000 4.903192 5.165068 6.742768 6.751983 2.219358 1.103684 3.193694 2.218310 3.149203 4.593890 5.404920 5.494189 6.466444 6.436578 2.378504 2.966020 0.000000 4.902166 5.163609 6.741703 6.750699 2.219296 1.103686 3.192953 2.218211 3.148425 4.592895 5.403696 5.493173 6.464824 6.432101 2.966511 2.378348 1.776454 0.000000 3.378862 5.984885 6.813711 5.868341 3.322221 2.240213 3.195528 1.107528 2.185369 4.422947 4.585190 5.735777 7.451071 7.856868 4.225155 3.835467 2.962812 2.370419 0.000000 3.379096 5.985020 6.813374 5.868372 3.321599 2.240230 3.195122 1.107527 2.185321 4.422643 4.585217 5.735439 7.451359 7.859629 3.833995 4.225071 2.370594 2.963299 1.779050 0.000000 2.956969 5.343864 3.661356 1.015961 5.972561 6.699065 4.473875 5.858446 4.417801 3.402124 2.097904 3.954209 6.267148 7.657322 6.396054 6.395254 7.407955 7.406142 6.238746 6.239487 0.000000 3.713270 3.928254 1.922694 1.032746 5.381963 6.475289 4.049333 6.049199 4.547226 2.645764 2.031348 2.543460 4.619893 6.080002 5.641102 5.640619 7.170960 7.169661 6.578820 6.578772 1.795951 0.000000 6.687896 2.121321 2.665553 5.255563 5.046449 6.604789 4.879275 7.230374 6.180158 4.058651 5.086324 2.707635 1.105290 2.199954 4.595275 4.926544 6.959760 7.183626 8.028382 7.827222 6.218932 4.523059 0.000000 6.683245 2.121490 2.655145 5.246088 5.050576 6.608687 4.879257 7.231631 6.179184 4.054946 5.079800 2.702396 1.105261 2.200018 4.932589 4.600302 7.188866 6.963904 7.829003 8.028891 6.208352 4.512184 1.787331 0.000000 8.453999 3.394867 4.852862 7.432807 5.741700 7.220665 6.164849 8.257744 7.535047 5.779065 7.038805 4.584126 2.166522 1.105529 5.245829 5.239751 7.504524 7.500555 8.956109 8.958516 8.433024 6.767316 2.547611 2.548311 0.000000 7.448366 2.676324 4.647637 6.895661 4.389822 5.793919 5.002751 6.904843 6.332098 4.905322 6.255784 4.002475 2.179079 1.103525 4.102719 3.686684 6.188377 5.919922 7.491507 7.704909 7.903486 6.418181 3.114080 2.548871 1.791478 0.000000 7.451506 2.675451 4.653462 6.902379 4.383521 5.787864 5.001502 6.902048 6.331757 4.907487 6.260306 4.005462 2.179211 1.103541 3.688007 4.085617 5.918605 6.175684 7.698489 7.492710 7.911317 6.425545 2.549552 3.114206 1.791475 1.790049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8319596 0.4565771 0.2975674</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 6005 LenP2D= 19776.</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= 174 RedAO= T EigKep= 1.10D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-990.916998201844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.898770150573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018228051271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.191054269096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292284118523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.142416759040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048637510055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.267817783932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125401024892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.278760485443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010942701511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280285195520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001524710077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280531635390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246439869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280560320512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028685122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280561905201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001584689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634347929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072442728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634580443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634589164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634712186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634722461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634723186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634723230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634723259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.280634723242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-991.280634723</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.881596474755e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.352491697800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.362303060963e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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">9.12416373e-02 -1.16156380e-01 -5.63557250e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031033842 0.035519488 0.000347402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005476970 -0.018832967 -0.000283808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029673668 0.064169865 0.000968700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012233630 0.016830416 0.000207011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008008325 -0.006173234 -0.000041725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861135 -0.005376924 -0.000081010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004704279 -0.004723344 -0.000043291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014363356 -0.004329944 -0.000097719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019277235 -0.024366746 -0.000238085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001338713 -0.004563058 -0.000071867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006230458 -0.004689736 -0.000015083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028775619 -0.034256836 -0.000539984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002195825 -0.001246179 -0.000037034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005461946 -0.005912370 -0.000067525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000217164 -0.000363378 -0.000177175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210813 -0.000378437 0.000164146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000704287 -0.001428657 0.001395807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696023 -0.001381844 -0.001445504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002689547 -0.000718406 -0.001100121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680364 -0.000751941 0.001030996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009254719 0.007445361 0.000056712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277494 -0.006289006 -0.000034779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004440455 0.000647918 -0.000865005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004387443 0.000610839 0.000949468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006165038 -0.000043995 0.000030068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091247 0.000379875 -0.004075291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126301 0.000223239 0.004064698</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064169865</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012115562</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">-991.293163323726</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293229022527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065698801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293200225848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028796678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293233169378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032943530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293288665259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055495881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293288501492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000163767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293288872320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000370828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293288992862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293289019556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293289020037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293289020146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293289020128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293289020151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-991.293289020</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">9.873415545049e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.317454763478e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345292312573e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-88.113255 -18.790852 -18.743808 -14.021430 -10.014864 -9.982556 -9.948108 -9.914909 -9.908151 -9.905015 -9.903245 -9.896912 -9.893974 -9.891064 -7.714636 -5.737055 -5.732307 -5.725170 -0.988318 -0.910759 -0.859510 -0.793870 -0.728393 -0.705549 -0.679563 -0.630725 -0.620670 -0.583571 -0.536541 -0.526617 -0.508303 -0.495327 -0.459425 -0.440395 -0.426215 -0.420184 -0.416869 -0.391074 -0.373271 -0.362963 -0.351048 -0.348263 -0.339960 -0.338388 -0.330596 -0.309420 -0.307812 -0.304010 -0.301166 -0.298108 -0.286853 -0.254676 -0.242109 -0.220707 -0.216356 -0.161924 -0.053875 -0.012602 -0.009647 0.035043 0.066374 0.080311 0.080911 0.089712 0.094328 0.108746 0.110131 0.122922 0.138976 0.146565 0.154197 0.160790 0.167923 0.171368 0.184201 0.192928 0.194438 0.204619 0.218375 0.221092 0.234328 0.242181 0.254646 0.256991 0.262803 0.274049 0.278096 0.283711 0.292730 0.292937 0.301509 0.307444 0.315204 0.337042 0.340146 0.350900 0.360706 0.372579 0.373487 0.380524 0.397795 0.408524 0.416203 0.422364 0.427382 0.448998 0.457377 0.458117 0.478708 0.497067 0.517922 0.532049 0.543009 0.548568 0.553623 0.570765 0.588859 0.598505 0.607824 0.644550 0.678107 0.701313 0.733002 0.748190 0.778516 0.824085 0.836515 0.841208 0.874021 0.916327 0.924737 0.945446 0.962699 0.969071 0.983540 0.998638 1.039280 1.049729 1.055784 1.068792 1.078942 1.085640 1.124782 1.134700 1.144256 1.150570 1.178586 1.187337 1.205277 1.275104 1.279063 1.296009 1.431102 1.502588 1.693787 1.777592 5.098401 5.123241 5.255677 7.506717 22.319725 22.502389 22.545653 22.584283 22.596294 22.622447 22.626744 22.689521 22.712090 22.794526 31.486782 41.535879 41.569116 191.781922</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">121.095896 29.115750 29.117730 22.045898 15.956251 15.956110 15.959770 15.953299 15.952761 15.958155 15.953490 15.959093 15.957567 15.956622 18.392411 17.453659 17.459903 17.471670 2.461388 2.741688 1.935962 1.646104 1.576920 1.704785 1.737177 1.554359 1.692374 1.716450 1.662751 1.479658 1.432119 1.594157 1.552733 1.660154 1.083565 1.508768 0.869586 2.219674 1.202013 1.629115 0.991764 1.231579 1.317926 1.566753 1.656624 1.275730 1.425639 1.412150 1.138045 1.833448 2.046792 1.485728 2.260911 2.453123 1.646549 1.550480 2.101466 1.951882 1.751469 2.343708 2.096481 1.677049 1.833774 1.106390 1.081144 1.216837 1.173776 1.158014 1.247189 1.254304 1.450756 1.472745 1.079260 1.445653 1.604073 1.174455 1.224376 1.829002 1.854633 1.492815 1.591513 1.650766 1.136749 1.497893 1.258670 1.469153 1.196554 1.164582 1.660563 1.625516 1.706899 1.318712 1.690190 1.640927 1.880245 1.007138 2.040300 2.001366 1.024289 1.374415 1.933010 2.257578 3.032370 2.139483 1.490820 2.846676 1.599659 2.585149 2.406015 2.545483 2.225645 2.611761 1.938722 2.859374 1.651214 2.003394 2.699766 2.450589 2.606234 2.324038 2.564752 2.616865 2.667841 2.372351 2.475017 2.798436 2.655863 2.715829 2.971903 2.776873 3.059755 3.013244 3.012695 3.112730 2.917130 3.048644 2.497245 2.644276 3.013156 2.479534 2.640775 2.630996 3.052193 2.874542 2.624189 3.060459 2.969473 3.093035 2.742584 2.764727 2.666803 3.073144 3.417182 3.071237 5.106821 5.351704 13.839343 13.886693 13.865878 29.839438 57.409503 57.405238 57.414772 57.401498 57.406611 57.403755 57.384000 57.379048 57.392792 57.392318 80.071324 105.848416 105.840453 495.367875</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.873415545049D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT844.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T08:32:41.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.299631 -0.272611 -0.300452 -0.597171 -0.491320 -0.452178 0.385040 -0.467980 -0.411164 0.095228 -0.260257 0.212879 -0.220273 -0.685559 0.230640 0.230667 0.224824 0.224831 0.226165 0.226152 0.310831 0.374986 0.224213 0.224387 0.211616 0.228430 0.228446</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="51">-9.98256 -9.94811 -9.91491 -9.90815 -9.90502 -9.90325 -9.89691 -9.89397 -9.89106 -7.71464 -5.73705 -5.73231 -5.72517 -0.98832 -0.91076 -0.85951 -0.79387 -0.72839 -0.70555 -0.67956 -0.63072 -0.62067 -0.58357 -0.53654 -0.52662 -0.50830 -0.49533 -0.45942 -0.44039 -0.42622 -0.42018 -0.41687 -0.39107 -0.37327 -0.36296 -0.35105 -0.34826 -0.33996 -0.33839 -0.33060 -0.30942 -0.30781 -0.30401 -0.30117 -0.29811 -0.28685 -0.25468 -0.24211 -0.22071 -0.21636 -0.16192</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.05387 -0.01260 -0.00965 0.03504 0.06637 0.08031 0.08091 0.08971 0.09433 0.10875 0.11013 0.12292 0.13898 0.14657 0.15420 0.16079 0.16792 0.17137 0.18420 0.19293 0.19444 0.20462 0.21837 0.22109 0.23433 0.24218 0.25465 0.25699 0.26280 0.27405 0.27810 0.28371 0.29273 0.29294 0.30151 0.30744 0.31520 0.33704 0.34015 0.35090 0.36071 0.37258 0.37349 0.38052 0.39780 0.40852 0.41620 0.42236 0.42738 0.44900 0.45738 0.45812 0.47871 0.49707 0.51792 0.53205 0.54301 0.54857 0.55362 0.57076 0.58886 0.59851 0.60782 0.64455 0.67811 0.70131 0.73300 0.74819 0.77852 0.82409 0.83652 0.84121 0.87402 0.91633 0.92474 0.94545 0.96270 0.96907 0.98354 0.99864 1.03928 1.04973 1.05578 1.06879 1.07894 1.08564 1.12478 1.13470 1.14426 1.15057 1.17859 1.18734 1.20528 1.27510 1.27906 1.29601 1.43110 1.50259 1.69379 1.77759 5.09840 5.12324 5.25568 7.50672 22.31972 22.50239 22.54565 22.58428 22.59629 22.62245 22.62674 22.68952 22.71209 22.79453 31.48678 41.53588 41.56912 191.78192</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-88.11325 -18.79085 -18.74381 -14.02143 -10.01486 -9.98256 -9.94811 -9.91491 -9.90815 -9.90502 -9.90325 -9.89691 -9.89397 -9.89106 -7.71464 -5.73705 -5.73231 -5.72517 -0.98832 -0.91076 -0.85951 -0.79387 -0.72839 -0.70555 -0.67956 -0.63072 -0.62067 -0.58357 -0.53654 -0.52662 -0.50830 -0.49533 -0.45942 -0.44039 -0.42622 -0.42018 -0.41687 -0.39107 -0.37327 -0.36296 -0.35105 -0.34826 -0.33996 -0.33839 -0.33060 -0.30942 -0.30781 -0.30401 -0.30117 -0.29811 -0.28685 -0.25468 -0.24211 -0.22071 -0.21636 -0.16192 -0.05387 -0.01260 -0.00965 0.03504 0.06637 0.08031 0.08091 0.08971 0.09433 0.10875 0.11013 0.12292 0.13898 0.14657 0.15420 0.16079 0.16792 0.17137 0.18420 0.19293 0.19444 0.20462 0.21837 0.22109 0.23433 0.24218 0.25465 0.25699 0.26280 0.27405 0.27810 0.28371 0.29273 0.29294 0.30151 0.30744 0.31520 0.33704 0.34015 0.35090 0.36071 0.37258 0.37349 0.38052 0.39780 0.40852 0.41620 0.42236 0.42738 0.44900 0.45738 0.45812 0.47871 0.49707 0.51792 0.53205 0.54301 0.54857 0.55362 0.57076 0.58886 0.59851 0.60782 0.64455 0.67811 0.70131 0.73300 0.74819 0.77852 0.82409 0.83652 0.84121 0.87402 0.91633 0.92474 0.94545 0.96270 0.96907 0.98354 0.99864 1.03928 1.04973 1.05578 1.06879 1.07894 1.08564 1.12478 1.13470 1.14426 1.15057 1.17859 1.18734 1.20528 1.27510 1.27906 1.29601 1.43110 1.50259 1.69379 1.77759 5.09840 5.12324 5.25568 7.50672 22.31972 22.50239 22.54565 22.58428 22.59629 22.62245 22.62674 22.68952 22.71209 22.79453 31.48678 41.53588 41.56912 191.78192</array>
                        <matrix cols="174"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">0.74105 1.22733 0.97819 1.00647 1.09114 0.82815 1.79399 1.79297 1.80853 0.21127 0.21117 0.20931 0.64667 0.63537 0.82843 0.45227 0.40962 0.88623 1.13240 0.85927 0.94942 0.90908 1.00984 1.13454 1.26902 0.21206 0.33390 0.47265 1.13249 0.85925 0.96425 0.87639 1.23845 1.08171 1.06654 0.41546 0.28439 0.42496 1.15905 0.83133 0.81792 0.75525 1.02053 0.95056 1.18034 0.22148 0.16094 0.50917 1.17428 0.81419 0.72567 0.64397 0.88617 0.84453 0.93564 0.12123 0.11503 0.24010 1.17434 0.81425 0.72479 0.63398 0.82367 0.88196 0.93023 0.06838 0.15627 0.23979 1.17438 0.81383 0.75551 0.35284 0.89832 0.90156 0.79210 -0.16957 -0.13474 0.19522 1.17429 0.81424 0.72449 0.65137 0.90280 0.82974 0.93116 0.15585 0.09107 0.20952 1.17440 0.81387 0.73463 0.67935 0.91204 0.79685 0.86836 0.05159 0.02729 0.31504 1.17415 0.81399 0.73584 0.41697 0.87561 0.88736 0.90777 -0.06875 -0.10075 0.24974 1.17446 0.81392 0.74863 0.62497 0.84745 0.88554 0.79949 0.05144 0.03443 0.24851 1.17458 0.81378 0.79669 0.23910 0.90863 0.79610 0.75237 0.05164 0.07363 0.18091 1.17444 0.81421 0.75003 0.59500 0.66319 0.93413 0.97707 0.03474 0.07584 0.19809 1.17422 0.81436 0.72606 0.68281 0.91645 0.86837 0.93378 0.19833 0.12928 0.23242 0.51278 0.25438 0.51278 0.25434 0.51604 0.25967 0.51604 0.25964 0.51307 0.26024 0.51307 0.26022 0.49227 0.19572 0.46167 0.15481 0.51331 0.26198 0.51323 0.26179 0.50764 0.28234 0.50897 0.26369 0.50896 0.26371</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.241832 -0.282181 -0.343888 -0.606560 -0.500815 -0.447670 0.420559 -0.484522 -0.373416 0.108078 -0.228836 0.212582 -0.216741 -0.676070 0.232831 0.232886 0.224284 0.224312 0.226698 0.226713 0.312009 0.383521 0.224712 0.224977 0.210028 0.227341 0.227335</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">7.54672279e-02 -2.67046253e-01 -6.95600623e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1918 -0.6788 -0.0177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3053 -78.6672 -91.6903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5401 0.0232 0.1241</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9156 5.5537 -7.4693 4.5401 0.0232 0.1241</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.1569 35.4881 0.0058 9.4831 -28.6788 -0.1936 -21.0718 -11.0496 0.6755 0.4744</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2791.5194 -1428.5218 -129.4857 -39.6627 4.4280 13.2510 -7.7207 4.4987 -10.2694 -783.8456 -517.3508 -303.9961 -3.8022 2.8334 -29.8158</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">-991.293289</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.726E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.67E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4241922,4.1290669,-5.5532591,3.3754833,0.0172156,0.0922377</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0754672 -0.2670463 -0.006956</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="2.69902487"
                        y3="1.41531554"
                        z3="0.0055984">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000509706 0.000041044 -0.000014902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000081234 0.000527131 0.000039099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000235312 -0.000130625 0.000037810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000213738 -0.000283324 -0.000028932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001163 -0.000092619 -0.000007637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000071311 -0.000059439 0.000002141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000055465 0.000285273 0.000010434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000081700 0.000310145 0.000003473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000445142 -0.000215010 -0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000261152 0.000054165 0.000022205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000523082 -0.000004384 0.000028615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000501541 -0.000561331 -0.000118953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000032875 -0.000003181 0.000005220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000072431 0.000258482 0.000006201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000022313 0.000006513 -0.000016773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023256 0.000005209 0.000018852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019947 -0.000004404 -0.000012049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018775 -0.000001027 0.000007229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003570 -0.000046475 0.000002600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002803 -0.000046481 -0.000001331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000034653 0.000120985 0.000019263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000135407 0.000013426 0.000005078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000049709 -0.000021131 0.000039398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000053434 -0.000017029 -0.000040015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000050782 -0.000032608 -0.000002694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000026414 -0.000051375 -0.000019983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000025080 -0.000051931 0.000015734</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01879594"
                        y3="-0.41386498"
                        z3="0.00404864"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95692389"
                        y3="1.92385729"
                        z3="0.03618167"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.48453414"
                        y3="3.11795822"
                        z3="0.03883746"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58681931"
                        y3="-2.03543694"
                        z3="-0.02803221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00505942"
                        y3="-2.7262103"
                        z3="-0.04503493"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90445556"
                        y3="-0.5553764"
                        z3="-0.01054942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.10967958"
                        y3="-1.59540638"
                        z3="-0.03543028"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26083719"
                        y3="-0.35359522"
                        z3="-0.01502926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.11209962"
                        y3="0.66294311"
                        z3="0.00924216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.92701175"
                        y3="1.82396558"
                        z3="0.01977831"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.33183639"
                        y3="0.80846554"
                        z3="0.01836391"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50796734"
                        y3="-0.31616408"
                        z3="0.01166703"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.04143754"
                        y3="-1.74574492"
                        z3="-0.01554477"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.00764876"
                        y3="-2.33071376"
                        z3="0.85583122"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01753685"
                        y3="-2.30763009"
                        z3="-0.91258377"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12516825"
                        y3="-3.38327055"
                        z3="0.83358042"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1157164"
                        y3="-3.35875482"
                        z3="-0.94267923"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76160996"
                        y3="-1.65296194"
                        z3="-0.92890272"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.77008127"
                        y3="-1.67631207"
                        z3="0.84997371"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.11688421"
                        y3="3.91312229"
                        z3="0.04376609"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.54250343"
                        y3="3.22619349"
                        z3="0.04543063"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8201546"
                        y3="0.23394587"
                        z3="0.91807966"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.82714722"
                        y3="0.27069083"
                        z3="-0.86885961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.14687932"
                        y3="-1.73296127"
                        z3="-0.01003672"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.70405692"
                        y3="-2.27462131"
                        z3="-0.92341663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.69559334"
                        y3="-2.31203372"
                        z3="0.86622127"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.17749999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264105</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13NO2S)]</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="2.69903"
                        y3="1.41532"
                        z3="0.0056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0188"
                        y3="-0.41387"
                        z3="0.00405"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95692"
                        y3="1.92386"
                        z3="0.03618"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.48453"
                        y3="3.11796"
                        z3="0.03884"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58682"
                        y3="-2.03544"
                        z3="-0.02803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.00506"
                        y3="-2.72621"
                        z3="-0.04504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.90446"
                        y3="-0.55538"
                        z3="-0.01055"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.10968"
                        y3="-1.59541"
                        z3="-0.03543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.26084"
                        y3="-0.3536"
                        z3="-0.01503"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1121"
                        y3="0.66294"
                        z3="0.00924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.92701"
                        y3="1.82397"
                        z3="0.01978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.33184"
                        y3="0.80847"
                        z3="0.01836"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50797"
                        y3="-0.31616"
                        z3="0.01167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.04144"
                        y3="-1.74575"
                        z3="-0.01555"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.00765"
                        y3="-2.33071"
                        z3="0.85583"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.01754"
                        y3="-2.30763"
                        z3="-0.91258"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.12517"
                        y3="-3.38327"
                        z3="0.83358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.11572"
                        y3="-3.35876"
                        z3="-0.94268"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76161"
                        y3="-1.65296"
                        z3="-0.9289"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.77008"
                        y3="-1.67631"
                        z3="0.84997"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.11688"
                        y3="3.91312"
                        z3="0.04377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.5425"
                        y3="3.22619"
                        z3="0.04543"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.82016"
                        y3="0.23395"
                        z3="0.91808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.82715"
                        y3="0.27069"
                        z3="-0.86886"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.14688"
                        y3="-1.73296"
                        z3="-0.01004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.70406"
                        y3="-2.27462"
                        z3="-0.92342"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.69559"
                        y3="-2.31203"
                        z3="0.86622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C10H13NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.17749999999995</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/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/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-14227.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=000264105-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264105</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 12 12 12 12 12 12 12 12 12 12 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="27">31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">0 0 0 2 0 0 0 0 0 0 0 0 0 0 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="27">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">0.000560 0.000174 0.019517 0.006417</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.527874e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">993.5276066199</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="2.699025"
                                 y3="1.415316"
                                 z3="0.005598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.018796"
                                 y3="-0.413865"
                                 z3="0.004049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.956924"
                                 y3="1.923857"
                                 z3="0.036182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.484534"
                                 y3="3.117958"
                                 z3="0.038837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.586819"
                                 y3="-2.035437"
                                 z3="-0.028032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.005059"
                                 y3="-2.72621"
                                 z3="-0.045035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.904456"
                                 y3="-0.555376"
                                 z3="-0.010549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.10968"
                                 y3="-1.595406"
                                 z3="-0.03543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.260837"
                                 y3="-0.353595"
                                 z3="-0.015029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1121"
                                 y3="0.662943"
                                 z3="0.009242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.927012"
                                 y3="1.823966"
                                 z3="0.019778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.331836"
                                 y3="0.808466"
                                 z3="0.018364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.507967"
                                 y3="-0.316164"
                                 z3="0.011667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.041438"
                                 y3="-1.745745"
                                 z3="-0.015545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.007649"
                                 y3="-2.330714"
                                 z3="0.855831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.017537"
                                 y3="-2.30763"
                                 z3="-0.912584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.125168"
                                 y3="-3.383271"
                                 z3="0.83358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.115716"
                                 y3="-3.358755"
                                 z3="-0.942679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.76161"
                                 y3="-1.652962"
                                 z3="-0.928903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.770081"
                                 y3="-1.676312"
                                 z3="0.849974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.116884"
                                 y3="3.913122"
                                 z3="0.043766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.542503"
                                 y3="3.226193"
                                 z3="0.045431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.820155"
                                 y3="0.233946"
                                 z3="0.91808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.827147"
                                 y3="0.270691"
                                 z3="-0.86886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.146879"
                                 y3="-1.732961"
                                 z3="-0.010037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.704057"
                                 y3="-2.274621"
                                 z3="-0.923417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.695593"
                                 y3="-2.312034"
                                 z3="0.866221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.17749999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.060014 0.000000 4.683739 2.338761 0.000000 2.793576 4.329162 2.717830 0.000000 4.046016 3.069162 4.706459 5.154844 0.000000 4.199570 4.641202 6.109585 6.039315 1.577612 0.000000 2.665402 2.926712 3.786327 3.697588 1.513862 2.434140 0.000000 3.038876 5.262971 6.169345 5.395619 2.560959 1.580822 2.438297 0.000000 1.822493 4.280100 4.793633 3.899979 2.372993 2.386551 1.371315 1.504342 0.000000 2.694116 2.387522 2.423116 2.483280 2.740073 3.882344 1.453451 3.753348 2.377185 0.000000 1.818578 3.699449 2.885712 1.367686 3.874662 4.676589 2.379642 4.056993 2.553835 1.418509 0.000000 4.076306 1.402217 1.278730 2.938260 3.430914 4.861360 2.619523 5.050600 3.776083 1.451279 2.476618 0.000000 6.443975 1.492392 2.724707 5.266308 4.441255 6.017058 4.418958 6.740321 5.768987 3.750139 4.924354 2.449568 0.000000 7.444904 2.421852 4.220646 6.644019 4.637331 6.125545 5.087128 7.152726 6.454204 4.801486 6.117972 3.723854 1.526117 0.000000 4.699119 2.905952 4.751092 5.531523 1.105348 2.240306 2.175862 3.324570 3.132639 3.113364 4.339809 3.508457 4.125924 4.168086 0.000000 4.699265 2.903722 4.750459 5.531210 1.105336 2.240256 2.175806 3.325079 3.132865 3.113017 4.339534 3.507720 4.123503 4.160790 1.768593 0.000000 4.903193 5.165068 6.742768 6.751983 2.219358 1.103685 3.193694 2.218311 3.149203 4.593890 5.404921 5.494189 6.466444 6.436578 2.378504 2.966020 0.000000 4.902166 5.163609 6.741703 6.750699 2.219296 1.103686 3.192953 2.218212 3.148425 4.592895 5.403697 5.493173 6.464824 6.432101 2.966511 2.378348 1.776453 0.000000 3.378862 5.984885 6.813711 5.868341 3.322221 2.240213 3.195528 1.107529 2.185370 4.422946 4.585190 5.735777 7.451070 7.856869 4.225155 3.835467 2.962813 2.370419 0.000000 3.379097 5.985020 6.813374 5.868372 3.321599 2.240230 3.195122 1.107527 2.185321 4.422643 4.585217 5.735438 7.451359 7.859629 3.833995 4.225071 2.370594 2.963299 1.779050 0.000000 2.956968 5.343864 3.661356 1.015961 5.972560 6.699065 4.473874 5.858446 4.417800 3.402124 2.097904 3.954208 6.267147 7.657322 6.396054 6.395254 7.407955 7.406142 6.238746 6.239487 0.000000 3.713269 3.928254 1.922694 1.032746 5.381962 6.475288 4.049332 6.049198 4.547225 2.645764 2.031348 2.543459 4.619893 6.080003 5.641102 5.640619 7.170960 7.169660 6.578820 6.578771 1.795951 0.000000 6.687897 2.121322 2.665553 5.255563 5.046449 6.604789 4.879276 7.230375 6.180159 4.058652 5.086325 2.707636 1.105290 2.199954 4.595276 4.926545 6.959760 7.183626 8.028383 7.827222 6.218932 4.523059 0.000000 6.683245 2.121490 2.655145 5.246088 5.050576 6.608686 4.879257 7.231631 6.179184 4.054947 5.079800 2.702396 1.105261 2.200018 4.932589 4.600302 7.188866 6.963903 7.829002 8.028891 6.208352 4.512184 1.787331 0.000000 8.453999 3.394866 4.852862 7.432807 5.741699 7.220664 6.164849 8.257744 7.535047 5.779065 7.038805 4.584126 2.166522 1.105529 5.245829 5.239750 7.504524 7.500554 8.956109 8.958516 8.433023 6.767316 2.547611 2.548311 0.000000 7.448366 2.676324 4.647636 6.895661 4.389822 5.793919 5.002752 6.904844 6.332098 4.905323 6.255784 4.002475 2.179079 1.103525 4.102719 3.686684 6.188377 5.919922 7.491507 7.704909 7.903485 6.418181 3.114081 2.548870 1.791478 0.000000 7.451507 2.675450 4.653462 6.902379 4.383520 5.787863 5.001502 6.902048 6.331757 4.907487 6.260307 4.005462 2.179212 1.103541 3.688006 4.085617 5.918604 6.175683 7.698488 7.492709 7.911317 6.425545 2.549553 3.114206 1.791476 1.790049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13NO2S</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="2.687415"
                                 y3="-1.130558"
                                 z3="0.002201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.167831"
                                 y3="0.294331"
                                 z3="-0.002269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.909132"
                                 y3="-2.030079"
                                 z3="-0.002719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.624309"
                                 y3="-3.014081"
                                 z3="0.001122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.291838"
                                 y3="2.130028"
                                 z3="-0.002813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.646816"
                                 y3="2.938045"
                                 z3="-0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.733105"
                                 y3="0.681905"
                                 z3="-0.001356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.842831"
                                 y3="1.90434"
                                 z3="0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.101678"
                                 y3="0.595242"
                                 z3="0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.046258"
                                 y3="-0.599017"
                                 z3="-0.00132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.956142"
                                 y3="-1.687261"
                                 z3="0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.380283"
                                 y3="-0.865833"
                                 z3="-0.002649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.643474"
                                 y3="0.071371"
                                 z3="-0.002566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.29552"
                                 y3="1.451143"
                                 z3="0.007262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.327933"
                                 y3="2.361795"
                                 z3="-0.88823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.330792"
                                 y3="2.362628"
                                 z3="0.880361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.70858"
                                 y3="3.590572"
                                 z3="-0.88893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.706298"
                                 y3="3.590125"
                                 z3="0.887522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.490132"
                                 y3="2.029094"
                                 z3="0.890429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.491527"
                                 y3="2.02826"
                                 z3="-0.888621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.321446"
                                 y3="-3.753111"
                                 z3="0.004512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.389957"
                                 y3="-3.208573"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.910745"
                                 y3="-0.515683"
                                 z3="-0.900119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.909513"
                                 y3="-0.527958"
                                 z3="0.88717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.395957"
                                 y3="1.345161"
                                 z3="0.006373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.001351"
                                 y3="2.019184"
                                 z3="0.906463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.00118"
                                 y3="2.032211"
                                 z3="-0.883539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H13NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.17749999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8319596 0.4565770 0.2975674</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= 6555 NPrTT= 32717 LenC2= 6005 LenP2D= 19776.</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= 174 RedAO= T EigKep= 1.10D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27.</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">-990.945272314548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.857253382658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088018931891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.158530587935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301277205277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.090200825412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068329762523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.250637752153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160436926741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.289765596550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039127844397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.292250215413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002484618863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293057848048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000807632636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293145199928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087351880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293153498060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008298131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279182347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125684287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279038910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279545547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279600611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279626843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279630098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279630227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279630255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-991.293279630268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-991.293279630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.873416102992e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.317454871870e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.345292375321e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595571.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.64D+02 1.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 1.59D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 8.83D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 9.82D-04 4.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 1.29D-07 4.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 1.15D-11 3.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 1.95D-15 7.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 84 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 140.42 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">182.537 -2.283 163.113 0.076 -0.031 75.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.294 -2.632 310.053 0.245 -0.108 122.258</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">PT1270.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T08:38:05.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-88.11326 -18.79084 -18.74380 -14.02143 -10.01486 -9.98256 -9.94811 -9.91490 -9.90815 -9.90501 -9.90324 -9.89692 -9.89398 -9.89107 -7.71464 -5.73706 -5.73231 -5.72518 -0.98831 -0.91075 -0.85951 -0.79387 -0.72839 -0.70555 -0.67956 -0.63073 -0.62067 -0.58357 -0.53654 -0.52662 -0.50830 -0.49532 -0.45942 -0.44039 -0.42622 -0.42018 -0.41687 -0.39107 -0.37327 -0.36296 -0.35105 -0.34827 -0.33996 -0.33839 -0.33060 -0.30942 -0.30782 -0.30401 -0.30117 -0.29811 -0.28685 -0.25468 -0.24210 -0.22070 -0.21636 -0.16192</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.05387 -0.01261 -0.00965 0.03504 0.06638 0.08031 0.08091 0.08972 0.09433 0.10875 0.11013 0.12292 0.13897 0.14659 0.15420 0.16078 0.16792 0.17136 0.18420 0.19292 0.19444 0.20462 0.21836 0.22109 0.23434 0.24221 0.25464 0.25700 0.26281 0.27405 0.27810 0.28374 0.29273 0.29293 0.30152 0.30741 0.31520 0.33702 0.34013 0.35090 0.36069 0.37256 0.37346 0.38049 0.39775 0.40854 0.41620 0.42238 0.42738 0.44898 0.45735 0.45813 0.47868 0.49709 0.51791 0.53206 0.54299 0.54857 0.55367 0.57078 0.58884 0.59852 0.60782 0.64455 0.67809 0.70132 0.73301 0.74822 0.77851 0.82408 0.83652 0.84119 0.87402 0.91633 0.92474 0.94545 0.96269 0.96906 0.98355 0.99863 1.03928 1.04972 1.05578 1.06878 1.07893 1.08564 1.12476 1.13467 1.14426 1.15055 1.17858 1.18730 1.20527 1.27511 1.27906 1.29601 1.43111 1.50261 1.69380 1.77761 5.09839 5.12322 5.25565 7.50672 22.31973 22.50238 22.54565 22.58428 22.59629 22.62245 22.62673 22.68952 22.71209 22.79453 31.48678 41.53589 41.56913 191.78192</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.242030 -0.282191 -0.343865 -0.606517 -0.500798 -0.447667 0.420597 -0.484560 -0.373495 0.108185 -0.229049 0.212547 -0.216810 -0.676102 0.232818 0.232870 0.224297 0.224322 0.226700 0.226717 0.312000 0.383507 0.224727 0.224991 0.210043 0.227353 0.227348</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 N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.242030 -0.282191 -0.343865 0.088991 -0.035110 0.000952 0.420597 -0.031143 -0.373495 0.108185 -0.229049 0.212547 0.232908 -0.011358</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">5.26710429e-02 2.72795432e-01 3.03932357e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.82537436e+02 -2.28256446e+00 1.63113279e+02 7.57209681e-02 -3.06937531e-02 7.55995941e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-99.2221 -6.8603 -4.6510 0.0017 0.0017 0.0024 8.5416 36.0604 71.5481</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">-99.2201 35.9651 71.5450 84.5782 104.7079 136.7005 142.8125 207.6010 212.3724 242.7569 266.0521 291.0197 319.1360 363.6405 374.7180 387.5763 431.8346 497.8058 518.3190 525.2634 602.3001 687.6232 704.8465 720.4026 744.5625 754.6057 754.7509 799.0060 823.7224 877.1279 888.1378 909.8671 1007.1771 1017.6341 1029.5054 1036.8739 1077.1534 1110.9590 1134.6991 1136.5430 1155.7585 1182.4334 1229.1557 1231.7626 1245.7377 1255.0023 1278.1212 1307.7426 1332.5901 1367.8272 1398.1030 1419.6875 1460.4041 1461.1698 1472.2467 1475.3735 1485.9612 1487.2537 1494.4511 1576.7595 1604.3083 1611.0830 2972.1432 2994.0936 2998.5756 3007.7482 3011.6900 3023.3054 3042.7827 3064.5952 3083.6977 3090.5730 3105.6125 3336.8171 3652.3525</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">1.5817 2.9026 2.5946 3.7505 4.0020 3.7599 3.3192 3.8977 4.3706 1.3513 3.7845 4.8785 5.1675 1.2571 8.6544 3.8961 6.0908 8.0962 6.7206 3.6688 6.3014 6.4694 1.7681 5.3648 1.3050 4.9993 1.9280 1.1009 4.6365 4.6991 3.1345 1.3788 3.4980 2.9428 3.4876 1.6976 2.8146 2.2092 1.4513 1.1569 4.0072 1.1952 1.2671 1.0767 1.1367 2.5483 1.5820 1.7919 2.3639 2.0304 1.2899 6.6505 1.1120 1.0411 1.0759 1.0725 1.1130 1.0997 2.4196 9.9859 1.9186 4.9001 1.0582 1.0358 1.0594 1.0581 1.1038 1.0616 1.1032 1.1065 1.1050 1.0985 1.1024 1.0589 1.0912</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0092 0.0022 0.0078 0.0158 0.0259 0.0414 0.0399 0.0990 0.1161 0.0469 0.1578 0.2434 0.3101 0.0979 0.7160 0.3448 0.6692 1.1821 1.0638 0.5964 1.3468 1.8022 0.5175 1.6404 0.4262 1.6772 0.6471 0.4141 1.8536 2.1301 1.4567 0.6725 2.0906 1.7955 2.1779 1.0753 1.9241 1.6065 1.1010 0.8804 3.1537 0.9846 1.1279 0.9625 1.0393 2.3648 1.5226 1.8055 2.4733 2.2381 1.4856 7.8975 1.3974 1.3096 1.3741 1.3755 1.4479 1.4331 3.1839 14.6275 2.9094 7.4936 5.5076 5.4707 5.6124 5.6395 5.8985 5.7169 6.0179 6.1227 6.1911 6.1821 6.2645 6.9464 8.5761</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.8248 0.2366 1.4939 0.3312 5.6362 5.0209 3.0885 2.6415 3.5939 0.0790 2.5381 0.0027 18.0907 119.5915 5.4174 6.0490 4.8611 2.6682 1.3125 35.5378 10.6681 9.5986 56.8998 2.6171 18.8972 8.4431 65.4939 2.6456 2.8048 27.5130 5.2523 0.2856 2.7835 8.4391 149.6256 0.0050 221.2461 1.5268 5.2853 0.0299 57.6070 0.0147 8.2695 0.0439 0.0310 208.7061 4.4223 19.7323 51.1424 13.8785 24.5278 24.8422 0.4541 12.5159 20.1664 4.3125 0.9929 8.1418 259.6856 424.7194 184.5899 25.8498 70.1493 20.9355 35.9809 25.3293 18.5377 73.0288 4.5527 9.5212 49.4504 35.8493 48.0384 135.8032 91.3533</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property>
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                         size="3"
                         units="nonsi:debye">0.0754627 -0.267315 -0.0069944</array>
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                        y3="-2.330714"
                        z3="0.855831"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.017537"
                        y3="-2.30763"
                        z3="-0.912584"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.125168"
                        y3="-3.383271"
                        z3="0.83358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.115716"
                        y3="-3.358755"
                        z3="-0.942679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76161"
                        y3="-1.652962"
                        z3="-0.928903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.770081"
                        y3="-1.676312"
                        z3="0.849974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.116884"
                        y3="3.913122"
                        z3="0.043766"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.542503"
                        y3="3.226193"
                        z3="0.045431"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.820155"
                        y3="0.233946"
                        z3="0.91808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.827147"
                        y3="0.270691"
                        z3="-0.86886"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.146879"
                        y3="-1.732961"
                        z3="-0.010037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.704057"
                        y3="-2.274621"
                        z3="-0.923417"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.695593"
                        y3="-2.312034"
                        z3="0.866221"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" 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 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.17749999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13NO2S/c1-2-13-10(12)8-6-4-3-5-7(6)14-9(8)11/h2-5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,5,8,7,9,10,11,12,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.1/rA:27SOO1NCCC3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7s8;s7;s1s4s10;s2s3s10;s2;s13;s5;s5;s6;s6;s8;s8;s4;s4;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
