<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-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="-0.59525"
                        y3="1.25728"
                        z3="0.00014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.43679"
                        y3="2.01199"
                        z3="-1.23411"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.43684"
                        y3="2.01183"
                        z3="1.2345"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.30544"
                        y3="-1.74787"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4973"
                        y3="-0.08161"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06196"
                        y3="-1.3929"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.17358"
                        y3="0.5444"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9058"
                        y3="0.1935"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.38776"
                        y3="-0.83592"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8257"
                        y3="-0.89228"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98891"
                        y3="-2.4933"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33205"
                        y3="-2.23535"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.28354"
                        y3="1.40421"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43587"
                        y3="1.52376"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.70044"
                        y3="-1.36934"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.23181"
                        y3="-0.63803"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.57921"
                        y3="0.89457"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.78111"
                        y3="-0.49525"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79274"
                        y3="1.7397"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.70753"
                        y3="0.6493"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.53359"
                        y3="-2.74458"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.61737"
                        y3="-3.51502"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.0530"
                        y3="-3.05692"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.12859"
                        y3="2.48969"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.76178"
                        y3="2.38776"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.86565"
                        y3="-2.44274"
                        z3="0.00016"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9166"
                        y3="-1.4855"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.43348"
                        y3="1.56833"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.79825"
                        y3="-0.89248"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.18809"
                        y3="2.75695"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.77591"
                        y3="0.85561"
                        z3="0.00018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C16H11NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-26151.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=000237044.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">000237044</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 5 7 6 9 21 6 8 11 9 13 10 14 15 12 16 12 22 23 17 24 19 25 18 26 20 27 18 28 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4554 1.4554 1.7281 1.7319 1.4127 1.4153 1.0225 1.3817 1.4351 1.4388 1.3968 1.404 1.4231 1.432 1.4169 1.4309 1.4289 1.3677 1.0872 1.093 1.3923 1.0965 1.3739 1.0959 1.3899 1.086 1.3724 1.0896 1.4044 1.088 1.092 1.4233 1.0914 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 5 6 6 9 1 1 6 4 4 5 1 1 9 5 5 10 4 4 7 8 8 12 6 6 12 10 10 11 7 7 17 8 8 19 9 9 18 10 10 20 13 13 18 15 15 17 14 14 20 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 5 7 5 7 7 9 21 21 6 8 8 5 11 11 9 13 13 10 14 14 7 15 15 12 16 16 12 22 22 11 23 23 17 24 24 19 25 25 18 26 26 20 27 27 18 28 28 17 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.0128 109.4458 108.2186 109.4456 108.2191 104.9079 125.3305 117.4455 117.224 122.4196 118.1632 119.4172 122.918 115.5573 121.5248 123.1271 117.9302 118.9427 119.2208 122.7777 118.0016 121.297 117.7678 120.9352 119.5465 120.0233 120.4302 119.2383 119.9069 120.8548 121.0525 118.5513 120.3962 120.7654 119.6389 119.5957 120.7686 120.3126 118.9188 118.9174 120.8651 120.2175 120.5302 118.6904 120.7794 119.7371 120.2657 119.9972 120.7022 119.6999 119.5979 120.9523 120.2811 118.7666 119.7241 121.2107 119.0652</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">2 2 3 3 7 7 2 2 3 3 5 5 9 9 21 21 6 6 21 21 1 1 8 8 1 1 6 6 4 4 5 5 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 4 4 7 7 8 8 16 16 8 8 12 12 6 6 22 22 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 13 13 28 28 14 14 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 8 6 8 6 8 9 13 9 13 9 13 5 11 5 11 7 15 7 15 4 11 4 11 10 14 10 14 12 22 12 22 4 15 4 15 17 24 17 24 12 16 12 16 19 25 19 25 18 26 18 26 11 23 11 23 20 27 20 27 10 23 10 23 18 28 18 28 20 30 20 30 17 29 17 29 19 31 19 31 15 29 15 29 16 31 16 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-115.9234 64.0786 115.9147 -64.0833 -0.0046 179.9974 116.7694 -63.2325 -116.7589 63.2392 0.0053 -179.9966 -0.0001 179.999 179.9934 -0.0074 0.0008 -179.998 -179.9927 0.0085 0.0026 -179.9965 -179.9994 0.0015 179.9954 -0.0049 -0.0027 179.9971 -179.9988 0.0004 0.0004 179.9996 -0.0039 179.9948 179.998 -0.0032 -179.9958 0.0034 0.0024 -179.9984 0.0021 -179.998 -179.9976 0.0022 179.9981 -0.0024 -0.0021 179.9973 -179.9992 0.0018 0.002 -179.997 -0.0003 -179.9999 179.9998 0.0003 -0.0007 179.9989 179.9992 -0.0012 -0.0009 179.9986 179.9999 -0.0006 -0.0003 179.9996 -179.9996 0.0004 0.0004 -179.9992 -179.999 0.0013 0.0 -179.9988 179.9991 0.0002 -0.0011 179.9994 179.9993 -0.0001 -0.0009 179.998 179.9992 -0.002 0.0012 -179.9993 -179.9991 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">186</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9566 LenP2D= 31189.</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= 230 RedAO= T EigKep= 2.84D-04 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 186</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="87">0.01363 0.01506 0.01645 0.01671 0.01684 0.01697 0.01718 0.01763 0.01786 0.01834 0.01900 0.01941 0.01950 0.02014 0.02020 0.02023 0.02054 0.02066 0.02090 0.02106 0.02117 0.02125 0.02156 0.02162 0.02198 0.02268 0.09002 0.11457 0.12652 0.13905 0.14834 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16145 0.17494 0.21999 0.22028 0.22343 0.22489 0.22744 0.23132 0.23548 0.24380 0.24615 0.24912 0.25084 0.26329 0.31848 0.34065 0.34154 0.34475 0.34603 0.34668 0.34899 0.35040 0.35106 0.35205 0.35455 0.36717 0.37379 0.38918 0.39168 0.39855 0.40253 0.40697 0.41057 0.42095 0.42215 0.42537 0.43358 0.44028 0.44452 0.45251 0.46227 0.47241 0.48431 0.48683 0.50045 0.63762 0.93584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.70176589D-05.</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">0.00154940 0.00000345 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000092 0.00000092</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.08735 3.08735 3.57282 3.56222 2.64927 2.64535 1.92927 2.65350 2.71529 2.72380 2.67222 2.65806 2.73904 2.70965 2.69382 2.71093 2.70310 2.61756 2.07233 2.07050 2.66196 2.06899 2.63986 2.06620 2.65378 2.07245 2.63789 2.07133 2.67903 2.06637 2.06901 2.69890 2.06920 2.06865 2.02782 1.92445 1.90096 1.92443 1.90096 1.76677 2.23401 2.02174 2.02744 2.10217 2.03888 2.14213 2.18490 2.03774 2.06055 2.12929 2.01560 2.13830 2.05727 2.15811 2.06780 2.14924 2.08475 2.04920 2.07524 2.08851 2.11944 2.11084 2.07101 2.10134 2.12033 2.07315 2.08970 2.08304 2.08815 2.11199 2.10158 2.09675 2.08485 2.10420 2.08155 2.09743 2.10603 2.07305 2.10410 2.08141 2.09842 2.10335 2.11022 2.08095 2.09202 2.11340 2.08364 2.08615 2.08905 2.10197 2.09217 -2.01055 1.13108 2.01033 -1.13122 -0.00011 3.14152 2.02793 -1.11368 -2.02769 1.11388 0.00011 -3.14151 0.00004 -3.14154 3.14159 0.00000 -0.00005 3.14153 -3.14159 -0.00001 0.00005 -3.14155 -3.14158 0.00000 3.14154 -0.00005 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 -0.00005 3.14156 3.14157 -0.00001 -3.14157 0.00004 0.00000 -3.14158 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00003 0.00000 3.14157 -3.14157 0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14157 0.00001 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00217 0.00217 -0.00123 -0.00145 -0.00015 -0.00011 -0.00016 0.00062 0.00074 -0.00004 0.00057 0.00051 0.00025 0.00024 0.00007 0.00016 0.00016 0.00043 0.00013 0.00012 0.00017 -0.00003 0.00037 -0.00008 0.00038 0.00015 0.00041 0.00018 0.00043 0.00014 0.00012 0.00040 0.00010 0.00019 0.00010 -0.00007 -0.00008 -0.00007 -0.00008 0.00023 -0.00008 0.00005 0.00003 0.00008 0.00006 -0.00015 -0.00019 0.00011 0.00008 0.00020 -0.00004 -0.00017 -0.00008 0.00005 0.00003 -0.00025 0.00016 0.00009 0.00008 0.00007 -0.00015 0.00001 -0.00009 0.00008 0.00006 -0.00008 0.00002 0.00004 -0.00009 0.00005 -0.00004 -0.00010 0.00014 0.00004 -0.00010 0.00006 -0.00001 -0.00006 0.00007 0.00005 -0.00006 0.00001 -0.00005 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">0.00344 0.00344 -0.00354 -0.00440 0.00046 0.00084 -0.00019 -0.00188 -0.00158 0.00062 -0.00108 -0.00079 -0.00032 -0.00024 0.00027 0.00010 0.00009 -0.00015 -0.00050 -0.00006 0.00003 -0.00009 -0.00077 0.00017 -0.00006 -0.00060 -0.00084 -0.00028 -0.00049 -0.00024 -0.00001 0.00022 -0.00019 -0.00019 0.00003 -0.00067 -0.00065 -0.00067 -0.00065 0.00302 -0.00067 0.00057 0.00010 -0.00140 0.00008 0.00132 0.00027 -0.00017 -0.00010 -0.00191 0.00133 0.00058 -0.00048 0.00035 0.00013 0.00069 -0.00109 0.00039 -0.00029 -0.00010 0.00039 -0.00100 0.00128 -0.00029 0.00055 -0.00027 -0.00028 -0.00052 0.00103 -0.00051 0.00001 -0.00007 0.00006 -0.00106 0.00156 -0.00050 -0.00016 0.00050 -0.00035 0.00001 0.00019 -0.00019 0.00061 -0.00024 -0.00036 -0.00014 0.00054 -0.00040 0.00026 0.00013 -0.00039 -0.00052 -0.00052 0.00051 0.00051 0.00000 0.00000 0.00044 0.00044 -0.00043 -0.00043 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">0.00249 0.00249 -0.00291 -0.00365 -0.00053 -0.00060 -0.00011 0.00184 0.00226 -0.00052 0.00137 0.00108 0.00053 0.00070 -0.00012 0.00001 0.00008 0.00047 0.00047 0.00027 0.00018 -0.00008 0.00071 -0.00035 0.00045 0.00055 0.00087 0.00047 0.00078 0.00036 0.00022 0.00042 0.00027 0.00042 0.00034 -0.00001 -0.00021 -0.00001 -0.00021 0.00003 0.00005 -0.00001 -0.00004 0.00045 0.00046 -0.00091 -0.00064 0.00021 0.00043 0.00122 -0.00041 -0.00081 -0.00028 0.00039 -0.00011 -0.00111 0.00086 0.00025 0.00054 0.00023 -0.00077 0.00026 -0.00076 0.00050 -0.00004 -0.00017 0.00021 0.00031 -0.00090 0.00059 -0.00012 -0.00039 0.00051 0.00046 -0.00091 0.00045 0.00002 -0.00052 0.00050 0.00026 -0.00035 0.00009 -0.00047 0.00028 0.00019 0.00016 -0.00008 -0.00008 -0.00017 0.00017 0.00000 0.00020 0.00021 -0.00024 -0.00023 -0.00002 -0.00001 -0.00006 -0.00007 0.00009 0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">0.00593 0.00593 -0.00644 -0.00805 -0.00008 0.00023 -0.00030 -0.00003 0.00068 0.00011 0.00029 0.00029 0.00021 0.00046 0.00015 0.00010 0.00017 0.00033 -0.00003 0.00021 0.00021 -0.00017 -0.00005 -0.00019 0.00038 -0.00005 0.00003 0.00019 0.00028 0.00012 0.00020 0.00064 0.00008 0.00022 0.00037 -0.00068 -0.00086 -0.00068 -0.00086 0.00306 -0.00063 0.00056 0.00007 -0.00095 0.00054 0.00041 -0.00037 0.00003 0.00033 -0.00069 0.00092 -0.00023 -0.00076 0.00074 0.00002 -0.00042 -0.00023 0.00065 0.00025 0.00013 -0.00038 -0.00074 0.00052 0.00021 0.00051 -0.00044 -0.00007 -0.00022 0.00013 0.00009 -0.00011 -0.00046 0.00058 -0.00060 0.00065 -0.00005 -0.00014 -0.00002 0.00016 0.00027 -0.00016 -0.00010 0.00014 0.00003 -0.00017 0.00002 0.00046 -0.00048 0.00009 0.00030 -0.00039 -0.00031 -0.00030 0.00027 0.00028 -0.00002 -0.00001 0.00038 0.00038 -0.00034 -0.00035 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.09328 3.09328 3.56638 3.55416 2.64920 2.64559 1.92898 2.65347 2.71597 2.72390 2.67251 2.65835 2.73925 2.71011 2.69397 2.71103 2.70327 2.61789 2.07231 2.07072 2.66217 2.06881 2.63981 2.06601 2.65416 2.07239 2.63792 2.07151 2.67931 2.06649 2.06921 2.69955 2.06928 2.06887 2.02819 1.92377 1.90009 1.92375 1.90011 1.76983 2.23338 2.02231 2.02750 2.10122 2.03943 2.14254 2.18453 2.03777 2.06088 2.12860 2.01652 2.13806 2.05651 2.15885 2.06782 2.14881 2.08452 2.04985 2.07549 2.08864 2.11906 2.11010 2.07153 2.10155 2.12084 2.07272 2.08963 2.08283 2.08828 2.11208 2.10147 2.09629 2.08542 2.10359 2.08221 2.09738 2.10589 2.07304 2.10426 2.08168 2.09826 2.10325 2.11036 2.08098 2.09185 2.11341 2.08410 2.08567 2.08914 2.10227 2.09178 -2.01086 1.13078 2.01060 -1.13095 -0.00013 3.14151 2.02831 -1.11331 -2.02804 1.11353 0.00013 -3.14149 0.00006 -3.14153 -3.14159 0.00001 -0.00006 3.14153 3.14158 -0.00002 0.00006 -3.14153 -3.14158 0.00001 3.14153 -0.00006 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 -0.00005 3.14155 3.14157 -0.00002 -3.14155 0.00004 0.00002 -3.14158 0.00001 -3.14158 -3.14159 0.00001 3.14158 -0.00002 -0.00001 3.14157 -3.14158 0.00001 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000</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">0.002166 0.000303 0.009340 0.001552</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">-2.422120e-05</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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 5 7 6 9 21 6 8 11 9 13 10 14 15 12 16 12 22 23 17 24 19 25 18 26 20 27 18 28 29 20 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.6338 1.6338 1.8907 1.885 1.4019 1.3999 1.0209 1.4042 1.4369 1.4414 1.4141 1.4066 1.4494 1.4339 1.4255 1.4346 1.4304 1.3852 1.0966 1.0957 1.4086 1.0949 1.397 1.0934 1.4043 1.0967 1.3959 1.0961 1.4177 1.0935 1.0949 1.4282 1.095 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0022|-DE/DX =    0.0022|-DE/DX =   -0.0012|-DE/DX =   -0.0014|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0006|-DE/DX =    0.0007|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 2 3 3 5 6 6 9 1 1 6 4 4 5 1 1 9 5 5 10 4 4 7 8 8 12 6 6 12 10 10 11 7 7 17 8 8 19 9 9 18 10 10 20 13 13 18 15 15 17 14 14 20 16 16 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 5 7 5 7 7 9 21 21 6 8 8 5 11 11 9 13 13 10 14 14 7 15 15 12 16 16 12 22 22 11 23 23 17 24 24 19 25 25 18 26 26 20 27 27 18 28 28 17 29 29 20 30 30 19 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">116.1857 110.2629 108.9167 110.2616 108.9172 101.2287 127.9991 115.8373 116.1636 120.4456 116.8194 122.735 125.1854 116.7537 118.061 121.9991 115.4855 122.5154 117.8731 123.6504 118.4765 123.1421 119.4471 117.4107 118.9026 119.6627 121.4348 120.9423 118.6599 120.3978 121.486 118.783 119.731 119.3496 119.6421 121.0083 120.4119 120.1352 119.453 120.5615 119.2643 120.1742 120.6664 118.7772 120.5563 119.2561 120.2308 120.5131 120.9067 119.2295 119.8639 121.0887 119.3839 119.5274 119.6939 120.4338 119.8723</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 3 3 7 7 2 2 3 3 5 5 9 9 21 21 6 6 21 21 1 1 8 8 1 1 6 6 4 4 5 5 1 1 13 13 1 1 9 9 5 5 14 14 5 5 10 10 4 4 7 7 8 8 16 16 8 8 12 12 6 6 22 22 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 13 13 28 28 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">6 8 6 8 6 8 9 13 9 13 9 13 5 11 5 11 7 15 7 15 4 11 4 11 10 14 10 14 12 22 12 22 4 15 4 15 17 24 17 24 12 16 12 16 19 25 19 25 18 26 18 26 11 23 11 23 20 27 20 27 10 23 10 23 18 28 18 28 20 30 20 30 17 29 17 29 19 31 19 31 15 29 15 29 16 31 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-115.1959 64.8063 115.1834 -64.8143 -0.0063 179.996 116.1919 -63.8094 -116.1782 63.8205 0.0062 -179.9951 0.0025 -179.9971 -180.0003 0.0001 -0.0027 179.9964 180.0001 -0.0009 0.003 -179.9974 -179.9994 0.0002 179.9971 -0.0028 -0.0005 179.9995 180.0 -0.0003 0.0003 -179.9999 -0.0027 179.9983 179.9987 -0.0003 -179.9987 0.0021 0.0 -179.9992 0.0003 -179.9997 -179.9997 0.0003 179.9997 -0.0014 -0.0002 179.9986 -179.9989 0.0007 0.0002 -180.0002 0.0002 -180.0 180.0002 0.0 -0.0001 180.0 -180.0001 0.0 -0.0005 179.9997 179.9997 -0.0001 0.0005 180.0004 -180.0004 -0.0004 0.0001 -180.0003 -179.9988 0.0008 0.0002 -180.0001 -179.9994 0.0003 0.0 180.0001 179.9998 0.0 -0.0006 179.9997 179.9995 -0.0002 0.0001 -180.0001 -179.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.595249"
                                 y3="1.257275"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.43679"
                                 y3="2.011989"
                                 z3="-1.23411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.436841"
                                 y3="2.011831"
                                 z3="1.2345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.305441"
                                 y3="-1.747866"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.497296"
                                 y3="-0.081608"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.061964"
                                 y3="-1.392896"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.173584"
                                 y3="0.544398"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.905796"
                                 y3="0.193495"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.387763"
                                 y3="-0.835915"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.825702"
                                 y3="-0.892279"
                                 z3="0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.988911"
                                 y3="-2.493303"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.332053"
                                 y3="-2.235349"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.283536"
                                 y3="1.404212"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.435873"
                                 y3="1.523763"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.700437"
                                 y3="-1.36934"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.231812"
                                 y3="-0.638034"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.579212"
                                 y3="0.894569"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.781106"
                                 y3="-0.495245"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.792735"
                                 y3="1.739703"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.707526"
                                 y3="0.649301"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.533592"
                                 y3="-2.744577"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.617372"
                                 y3="-3.51502"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.053001"
                                 y3="-3.056922"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.128587"
                                 y3="2.489686"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.761778"
                                 y3="2.387764"
                                 z3="-0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.86565"
                                 y3="-2.442742"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.916601"
                                 y3="-1.485503"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.433483"
                                 y3="1.568326"
                                 z3="-0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.798245"
                                 y3="-0.892477"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.188086"
                                 y3="2.756949"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.775909"
                                 y3="0.855614"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.455364 0.000000 1.455364 2.468610 0.000000 3.087919 4.051452 4.051371 0.000000 1.728081 2.603631 2.603630 2.454848 0.000000 2.730446 3.655847 3.655786 1.412728 1.381662 0.000000 1.731859 2.587168 2.587178 2.451152 2.743261 2.958172 0.000000 2.717877 3.212141 3.212179 3.752456 1.435115 2.432355 4.094444 0.000000 2.755821 3.666066 3.666003 1.415301 2.982037 2.512248 1.396831 4.415239 0.000000 4.040234 4.538939 4.538911 4.218812 2.465494 2.808712 5.201625 1.423071 5.213770 0.000000 4.071412 4.884010 4.883927 2.412411 2.461292 1.438793 4.385089 2.838937 3.761497 2.436612 0.000000 4.557139 5.218212 5.218138 3.670014 2.829299 2.421370 5.294125 2.465964 4.922914 1.430918 1.367688 0.000000 2.692300 3.161710 3.161778 3.721351 4.062309 4.360755 1.404020 5.328696 2.412587 6.526612 5.783116 6.691879 0.000000 3.042814 3.164433 3.164591 4.970009 2.517002 3.760631 4.712351 1.431990 5.369874 2.447289 4.269721 3.760545 5.720658 0.000000 4.067100 4.858812 4.858716 2.424724 4.390810 3.762475 2.448198 5.819992 1.416918 6.543552 4.822165 6.094334 2.804710 6.784125 0.000000 5.185819 5.508349 5.508328 5.647380 3.775741 4.237623 6.513620 2.470180 6.622532 1.428911 3.736098 2.482035 7.787890 2.810474 7.965889 0.000000 4.000440 4.464457 4.464464 4.207141 5.169512 5.174264 2.430980 6.522793 2.792315 7.617452 6.517796 7.586961 1.392305 7.043245 2.428483 8.943322 0.000000 4.537921 5.165514 5.165449 3.694497 5.294584 4.925556 2.807139 6.722278 2.417467 7.617162 6.106172 7.322909 2.418812 7.494076 1.389924 9.014049 1.404402 0.000000 4.414424 4.414316 4.414433 6.176936 3.765248 4.871532 6.084876 2.439528 6.695697 2.804012 5.077378 4.234930 7.084219 1.373938 8.112569 2.417938 8.414496 8.860347 0.000000 5.337514 5.462993 5.463024 6.473189 4.273203 5.074625 6.881910 2.838565 7.249068 2.432639 4.868681 3.736854 8.026641 2.434151 8.646893 1.372419 9.289976 9.557412 1.423313 0.000000 4.110390 5.034961 5.034914 1.022490 3.349016 2.091134 3.350664 4.523456 2.091076 4.736502 2.534987 3.899041 4.502750 5.828840 2.566417 6.138192 4.745438 3.950423 6.962652 7.104221 0.000000 4.923947 5.760414 5.760311 2.611521 3.435511 2.193602 4.926288 3.925955 4.025971 3.428628 1.087174 2.139553 6.278210 5.356891 4.821558 4.619656 6.815347 6.185677 6.139629 5.837031 2.284782 0.000000 5.649958 6.276620 6.276528 4.550785 3.922260 3.422760 6.347180 3.446925 5.876630 2.176544 2.139657 1.093045 7.749414 4.622069 6.961096 2.690839 8.594472 8.242295 4.853331 4.058761 4.597216 2.478335 0.000000 2.817204 2.999488 2.999649 4.613102 4.445062 5.025342 2.167066 5.533309 3.407116 6.847718 6.464052 7.221118 1.096478 5.647674 3.901166 7.997381 2.156087 3.411837 6.961837 8.049328 5.471884 7.077337 8.305233 0.000000 2.614112 2.549074 2.549392 5.148909 2.774295 4.145209 4.345696 2.198990 5.254598 3.448277 4.941876 4.658153 5.140289 1.095857 6.629602 3.905960 6.514429 7.149900 2.131846 3.420480 6.099212 6.012697 5.595700 4.891427 0.000000 4.938183 5.755443 5.755306 2.652833 4.960872 4.065505 3.433088 6.345024 2.183127 6.868634 4.854824 6.201172 3.890747 7.445962 1.086042 8.296135 3.412743 2.151930 8.726036 9.113730 2.351510 4.609476 6.945858 4.987194 7.416315 0.000000 6.156567 6.512667 6.512613 6.227571 4.636936 4.855520 7.375040 3.447315 7.333192 2.173424 4.054924 2.691126 8.694406 3.899961 8.617821 1.089559 9.789546 9.748135 3.415410 2.145018 6.571929 4.754189 2.437696 8.973694 4.995509 8.834265 0.000000 4.848222 5.165927 5.165958 5.295079 6.156007 6.242497 3.416924 7.466939 3.880307 8.617930 7.598946 8.647051 2.156202 7.869482 3.410767 9.913927 1.087992 2.164237 9.227810 10.182567 5.814661 7.902737 9.665057 2.482227 7.241772 4.306596 10.791205 0.000000 5.629618 6.221291 6.221200 4.573508 6.347546 5.881536 3.899074 7.780205 3.410951 8.623947 6.973387 8.240452 3.405663 8.581312 2.151324 10.033284 2.163233 1.091955 9.945616 10.618300 4.649467 6.930936 9.112046 4.308840 8.240991 2.477548 10.731244 2.487690 0.000000 5.012915 4.844330 4.844490 7.104379 4.656107 5.852016 6.735446 3.432221 7.493361 3.895248 6.148160 5.326152 7.593091 2.142661 8.902531 3.395265 8.962922 9.540606 1.091372 2.170714 7.937530 7.217174 5.923640 7.321553 2.454235 9.586420 4.304548 9.694711 10.632268 0.000000 6.383807 6.438813 6.438838 7.544775 5.361170 6.140437 7.955583 3.926344 8.337074 3.429118 5.842140 4.627548 9.076040 3.406210 9.734041 2.148306 10.355194 10.643091 2.171311 1.088121 8.148017 6.761135 4.766777 9.053190 4.296595 10.190133 2.493840 11.232027 11.705420 2.477147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7879430 0.2342457 0.1870810</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.98631 -9.93975 -9.93696 -9.93671 -9.93230 -9.93089 -9.93085 -9.92983 -9.92904 -9.92695 -9.92034 -9.91179 -9.90863 -9.90829 -9.90449 -7.91488 -5.93386 -5.93195 -5.93049 -1.07243 -0.93940 -0.91414 -0.82443 -0.80817 -0.77212 -0.75538 -0.72932 -0.71358 -0.68516 -0.67965 -0.63624 -0.61738 -0.59860 -0.57675 -0.56873 -0.53699 -0.52800 -0.50936 -0.48189 -0.46985 -0.45585 -0.44670 -0.43571 -0.41880 -0.41563 -0.41560 -0.41004 -0.40307 -0.38923 -0.38252 -0.37854 -0.37020 -0.36189 -0.34736 -0.33953 -0.33555 -0.31912 -0.31112 -0.29453 -0.28357 -0.27164 -0.25910 -0.24901 -0.23857 -0.23249 -0.22877 -0.21826 -0.19288</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.08600 -0.07116 -0.05763 -0.03504 -0.02251 0.02091 0.03865 0.03976 0.04896 0.05491 0.06823 0.09582 0.10316 0.10671 0.11289 0.11802 0.12097 0.13092 0.13450 0.14480 0.14985 0.16099 0.17285 0.18236 0.18599 0.19752 0.20100 0.21304 0.22603 0.22986 0.23865 0.24477 0.24559 0.25048 0.25964 0.26120 0.26977 0.28386 0.29016 0.30212 0.30883 0.31618 0.32601 0.32606 0.33116 0.33342 0.34176 0.34367 0.35133 0.35481 0.35562 0.35869 0.36406 0.36975 0.37984 0.38291 0.38330 0.38892 0.39301 0.39378 0.40408 0.40802 0.41518 0.42328 0.42443 0.44065 0.45364 0.45779 0.46954 0.47334 0.47480 0.48680 0.51796 0.54107 0.55031 0.57124 0.57551 0.57562 0.58074 0.58392 0.59410 0.61640 0.61926 0.62804 0.63239 0.65301 0.65469 0.65505 0.69045 0.70774 0.71319 0.72422 0.74609 0.74726 0.77670 0.80544 0.80765 0.82050 0.82060 0.86239 0.89659 0.90080 0.90531 0.92928 0.93410 0.94849 0.96088 0.96601 0.97256 0.98993 0.99664 1.01711 1.01906 1.04372 1.08877 1.11134 1.12872 1.15184 1.17346 1.17836 1.20001 1.21735 1.22300 1.24594 1.26671 1.30290 1.34977 1.42303 1.44205 1.45497 1.47498 1.49724 1.63879 5.17424 5.18644 5.28097 7.60528 22.25174 22.29515 22.46547 22.52812 22.55364 22.56284 22.57094 22.60806 22.65588 22.67229 22.68275 22.69929 22.73670 22.77485 22.78430 22.81530 31.50274 41.51574 41.56510 191.91323</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  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">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">0.74087 1.22760 0.97509 1.00525 1.12734 0.52349 1.79999 1.79987 1.80099 0.20842 0.20808 0.20700 0.75087 0.74790 0.76579 0.56991 0.43116 0.26545 1.13253 0.85909 0.95206 1.03205 1.23198 1.14986 1.02655 0.47352 0.39354 0.30746 1.13253 0.85909 0.95206 1.03204 1.23197 1.14989 1.02652 0.47351 0.39356 0.30744 1.15906 0.83121 0.81125 0.78114 0.95850 0.97741 1.19547 0.12085 0.20963 0.48464 1.17405 0.81371 0.73200 0.56991 0.91499 0.89315 0.91247 0.10566 -0.01658 0.24086 1.17434 0.81389 0.76434 0.30826 0.83235 0.94985 0.80664 -0.04185 -0.29059 0.19234 1.17411 0.81381 0.74438 0.50677 0.89550 0.92460 0.89110 -0.03244 -0.04569 0.23525 1.17430 0.81373 0.75329 0.46458 0.90135 0.94072 0.78039 -0.24321 -0.11813 0.20348 1.17435 0.81391 0.76628 0.29740 0.88532 0.89431 0.80827 -0.13403 -0.13158 0.19047 1.17430 0.81381 0.75485 0.42915 0.92799 0.91381 0.78969 -0.19173 -0.25306 0.20651 1.17429 0.81406 0.74562 0.55495 0.93122 0.91609 0.80397 0.12318 0.14133 0.26085 1.17438 0.81395 0.75690 0.54928 0.94551 0.93456 0.74049 0.19156 0.11238 0.23009 1.17437 0.81401 0.75772 0.53520 0.91496 0.96239 0.74285 -0.04778 0.19022 0.20318 1.17433 0.81396 0.75324 0.54891 0.95020 0.92941 0.75606 0.05216 0.11815 0.22030 1.17429 0.81410 0.74850 0.52998 0.90579 0.94071 0.80343 0.04171 0.19169 0.25756 1.17435 0.81398 0.75365 0.53719 0.91745 0.95069 0.76366 0.08737 0.18256 0.24675 1.17435 0.81416 0.75340 0.51538 0.93211 0.92318 0.77686 0.08047 0.03175 0.24386 1.17441 0.81411 0.75994 0.51792 0.94599 0.92610 0.74089 0.11230 -0.02503 0.22840 1.17439 0.81406 0.75572 0.53439 0.93130 0.94132 0.74615 -0.00614 0.12853 0.23994 1.17437 0.81412 0.75453 0.52370 0.94487 0.92416 0.75652 0.15087 -0.03599 0.23937 0.49474 0.19044 0.51820 0.24249 0.51640 0.23704 0.50996 0.21475 0.51121 0.19126 0.51838 0.23907 0.51919 0.23464 0.51663 0.23788 0.51664 0.24497 0.51717 0.24583 0.51896 0.24436</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2710 -6.7421 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8609</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4537 -111.7636 -137.1000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8061 0.0007 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.6520 1.3422 -23.9942 3.8061 0.0007 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.5200 -84.5328 -0.0426 2.5257 -6.3701 -0.0064 6.3336 -22.6478 -0.0127 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4817.0537 -1507.7792 -259.4131 19.5653 -0.0067 48.7144 -0.0038 -0.0175 -0.0058 -1035.1542 -1125.7633 -377.8309 -0.0111 -0.0020 8.6326</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="-0.608862"
                                 y3="1.402749"
                                 z3="0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.445774"
                                 y3="2.250839"
                                 z3="-1.386629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.445829"
                                 y3="2.250613"
                                 z3="1.387179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.313458"
                                 y3="-1.725679"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.559766"
                                 y3="-0.083479"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.047956"
                                 y3="-1.391055"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.289203"
                                 y3="0.54844"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.96849"
                                 y3="0.199513"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.41367"
                                 y3="-0.860151"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8852"
                                 y3="-0.923209"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985251"
                                 y3="-2.486056"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.350925"
                                 y3="-2.25457"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.40415"
                                 y3="1.405984"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512395"
                                 y3="1.526239"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.731989"
                                 y3="-1.402474"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.295717"
                                 y3="-0.685418"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.699996"
                                 y3="0.853651"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.852386"
                                 y3="-0.555816"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.895343"
                                 y3="1.723559"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.798177"
                                 y3="0.616925"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.526213"
                                 y3="-2.724193"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.596235"
                                 y3="-3.511369"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.045657"
                                 y3="-3.101816"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.253234"
                                 y3="2.490393"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.845678"
                                 y3="2.392829"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.863805"
                                 y3="-2.491214"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.975752"
                                 y3="-1.545059"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.576904"
                                 y3="1.506894"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.854974"
                                 y3="-0.995777"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.292447"
                                 y3="2.743987"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.878358"
                                 y3="0.794519"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.633756 0.000000 1.633755 2.773808 0.000000 3.206793 4.299857 4.299707 0.000000 1.890652 2.895384 2.895361 2.491142 0.000000 2.869974 3.928145 3.928029 1.401936 1.404174 0.000000 1.885044 2.866947 2.866954 2.474611 2.918210 3.037097 0.000000 2.844384 3.458270 3.458313 3.804938 1.436868 2.493664 4.271967 0.000000 2.894486 3.933692 3.933598 1.399859 3.073197 2.518227 1.414080 4.508461 0.000000 4.197446 4.805519 4.805503 4.274657 2.472406 2.875557 5.379610 1.449435 5.299246 0.000000 4.202857 5.138985 5.138859 2.421206 2.439962 1.441370 4.464328 2.859903 3.767789 2.460142 0.000000 4.704925 5.481181 5.481094 3.702354 2.814584 2.459537 5.421038 2.483703 4.964451 1.434563 1.385154 0.000000 2.795290 3.374692 3.374802 3.765409 4.234517 4.443025 1.406587 5.506436 2.473139 6.706793 5.866415 6.820597 0.000000 3.123699 3.346452 3.346622 5.021168 2.530604 3.818909 4.900147 1.433888 5.473662 2.477656 4.293097 3.784255 5.917768 0.000000 4.197999 5.105763 5.105681 2.440032 4.489867 3.779963 2.426458 5.921303 1.425510 6.634523 4.840094 6.142305 2.827527 6.897079 0.000000 5.330604 5.746854 5.746873 5.704821 3.784132 4.305971 6.699521 2.489796 6.711662 1.430420 3.768485 2.498890 7.978842 2.841067 8.059667 0.000000 4.127818 4.687553 4.687625 4.256945 5.342594 5.251834 2.430036 6.700493 2.857342 7.790535 6.593609 7.705616 1.408647 7.243684 2.455023 9.126422 0.000000 4.673700 5.405391 5.405376 3.727277 5.432724 4.971014 2.790930 6.862571 2.457632 7.746303 6.148482 7.400909 2.438452 7.653428 1.404321 9.149021 1.417682 0.000000 4.515616 4.587614 4.587776 6.247308 3.793608 4.950071 6.295198 2.456721 6.817566 2.832979 5.117568 4.267404 7.306399 1.396954 8.243075 2.442022 8.639247 9.039819 0.000000 5.463844 5.664945 5.665036 6.545218 4.295893 5.157187 7.087711 2.860308 7.361555 2.455910 4.915984 3.772867 8.240194 2.460010 8.765940 1.395910 9.501123 9.721558 1.428197 0.000000 4.227669 5.276506 5.276333 1.020928 3.365216 2.062829 3.360399 4.556425 2.064517 4.764883 2.522729 3.905476 4.537070 5.863150 2.571457 6.168587 4.782663 3.970552 7.012544 7.152690 0.000000 5.059725 6.017643 6.017486 2.614501 3.428084 2.190055 4.980744 3.956480 4.011046 3.455132 1.096631 2.158352 6.339041 5.389728 4.814662 4.655337 6.863197 6.198610 6.187778 5.890597 2.263721 0.000000 5.800570 6.539429 6.539330 4.571175 3.910244 3.451509 6.464140 3.472616 5.901637 2.184508 2.150450 1.095664 7.868944 4.658676 6.987436 2.720593 8.697176 8.298265 4.899613 4.111005 4.587439 2.483426 0.000000 2.859313 3.140369 3.140592 4.640905 4.600411 5.095439 2.168072 5.702151 3.454130 7.023749 6.536804 7.343110 1.094861 5.845688 3.922196 8.189776 2.184501 3.440448 7.189589 8.266504 5.493133 7.130187 8.423113 0.000000 2.646701 2.682120 2.682422 5.190592 2.790282 4.189222 4.527583 2.196751 5.359471 3.475157 4.954175 4.674782 5.341775 1.093384 6.746458 3.934246 6.724204 7.318372 2.156165 3.445444 6.128096 6.034953 5.624150 5.099845 0.000000 5.075195 6.007741 6.007623 2.662764 5.036384 4.063524 3.423284 6.423059 2.182489 6.928760 4.849059 6.219234 3.924211 7.536303 1.096691 8.356955 3.447802 2.173260 8.829989 9.202742 2.349173 4.575224 6.936390 5.018885 7.513460 0.000000 6.314863 6.762011 6.762002 6.291803 4.651575 4.930201 7.560576 3.476659 7.421096 2.181079 4.099948 2.719030 8.884336 3.937131 8.708909 1.096098 9.968647 9.877798 3.442550 2.169265 6.608018 4.800682 2.479669 9.165210 5.030341 8.890049 0.000000 4.969134 5.366971 5.367087 5.350374 6.339401 6.327493 3.424560 7.657821 3.950816 8.804125 7.681506 8.774912 2.175096 8.089323 3.445015 10.113104 1.093478 2.186253 9.474725 10.413182 5.857491 7.955540 9.776951 2.523235 7.475267 4.349664 10.985125 0.000000 5.768415 6.459299 6.459280 4.599796 6.479288 5.916150 3.885785 7.914247 3.443975 8.740475 7.000686 8.301887 3.431470 8.739189 2.161588 10.155434 2.180449 1.094873 10.122424 10.774527 4.661072 6.924326 9.146400 4.349992 8.413244 2.490198 10.844645 2.518071 0.000000 5.081511 4.961525 4.961743 7.169665 4.682678 5.925730 6.938195 3.446030 7.613266 3.927935 6.187964 5.362377 7.812033 2.156733 9.032426 3.429407 9.188983 9.721969 1.094973 2.186357 7.984848 7.265774 5.977282 7.549941 2.471839 9.691841 4.343136 9.946582 10.814619 0.000000 6.515671 6.636141 6.636241 7.620605 5.390575 6.226581 8.171267 3.954882 8.455511 3.451026 5.891067 4.662588 9.302626 3.444578 9.858273 2.166787 10.578519 10.815372 2.189854 1.094682 8.198110 6.814800 4.817221 9.287731 4.337868 10.281332 2.507653 11.477391 11.869129 2.513074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7235201 0.2237364 0.1783114</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= 221 221 221 221 222 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9501 LenP2D= 30731.</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= 230 RedAO= T EigKep= 2.91D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31.</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">-1217.62709900767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.35245762551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.274641382151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.98299566701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.630538041493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.91963528320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063360383812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.13060914938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210973866185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19333075666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062721607283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19702430877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003693552112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19859541670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001571107928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868540931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089992607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19869195086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006541547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868792591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004024950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868747443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000451472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868826165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000787217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868832556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868835234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868835344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868835349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868835350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.19868835349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1218.19868835</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.215096442812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.142742132528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.065683889202e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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">-5.00035789e-01 -2.65255821e+00 -1.44726766e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025009613 -0.107228945 -0.000009624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020275677 0.096834917 -0.157722262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020269291 0.096811451 0.157733974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037240 0.008424546 -0.000001751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038529711 -0.039583822 -0.000002383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022385131 -0.026810557 0.000000953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050546866 -0.024336891 -0.000002981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461828 0.013528166 -0.000001074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013230486 -0.030254846 0.000002579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008764010 -0.009935703 -0.000000058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007778305 0.005556029 -0.000001382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012757887 -0.000509004 0.000001460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004299265 0.015783354 0.000001031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017969775 0.005175519 0.000000540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900328 0.003725241 -0.000001390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005636610 -0.014246252 0.000000631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006385125 0.005487011 -0.000001658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011215874 -0.005060896 0.000001607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015852028 0.004599549 0.000001020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008105123 0.014536644 -0.000000674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001027490 0.002548305 0.000002582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434252 -0.004653250 0.000000057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001290024 -0.001508284 -0.000000296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313318 -0.000763962 0.000000206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000570358 -0.002162280 0.000000464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042527 -0.006563972 -0.000000433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002528450 -0.003785769 -0.000000115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002628595 0.002934843 0.000000061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016776 -0.001147853 -0.000000681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150599 0.002768093 -0.000000518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004900616 -0.000161383 0.000000116</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.157733974</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031530376</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">-1218.27337121963</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27329709158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074128044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27341617336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119081780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27344601724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029843873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27344949401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003476775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355098068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101486667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355125742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355107195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355133817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355135758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355135803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355135812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355135818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355135819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1218.27355136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.213216035672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.042262215226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.016869876625e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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="230">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="230">-88.288386 -18.744660 -18.744657 -14.072229 -9.992828 -9.992606 -9.957686 -9.956190 -9.942549 -9.936996 -9.936895 -9.936498 -9.935009 -9.933966 -9.933566 -9.926648 -9.918093 -9.915440 -9.914828 -9.911019 -7.880071 -5.899124 -5.898484 -5.897520 -0.957293 -0.918909 -0.855152 -0.819818 -0.803123 -0.765336 -0.737982 -0.718101 -0.715000 -0.682068 -0.677433 -0.634891 -0.610025 -0.599081 -0.575914 -0.561210 -0.537269 -0.524760 -0.511056 -0.478343 -0.468413 -0.459176 -0.440346 -0.433413 -0.418099 -0.415371 -0.413412 -0.411467 -0.401105 -0.390291 -0.383243 -0.379912 -0.367258 -0.362446 -0.347893 -0.341414 -0.335454 -0.322004 -0.313553 -0.295331 -0.278031 -0.262844 -0.249492 -0.234837 -0.223682 -0.220377 -0.218134 -0.216900 -0.194171 -0.091662 -0.074638 -0.063108 -0.062279 -0.039787 -0.027996 -0.012215 0.000294 0.024461 0.026287 0.044366 0.086579 0.091709 0.092349 0.101845 0.112239 0.117636 0.121351 0.128736 0.133662 0.140271 0.143079 0.153313 0.165560 0.177036 0.190360 0.199187 0.209653 0.221128 0.222383 0.225734 0.239007 0.242332 0.243725 0.248661 0.258255 0.261918 0.282479 0.283844 0.297227 0.303784 0.313432 0.320581 0.321126 0.328187 0.330644 0.332447 0.336305 0.346551 0.350614 0.352149 0.352736 0.357208 0.359962 0.372979 0.376789 0.379894 0.386716 0.386978 0.389004 0.394411 0.400448 0.407120 0.415895 0.418913 0.434146 0.447252 0.452227 0.460134 0.460787 0.467795 0.468048 0.510027 0.527776 0.532598 0.552053 0.559457 0.567963 0.569848 0.574506 0.581592 0.597051 0.599616 0.618512 0.628671 0.637628 0.640888 0.646664 0.680023 0.695772 0.700275 0.719846 0.739769 0.765344 0.765409 0.785591 0.788958 0.812465 0.813921 0.850276 0.869924 0.892613 0.896457 0.925561 0.930263 0.942654 0.951731 0.959353 0.966313 0.981057 0.984917 1.003814 1.020895 1.024465 1.074055 1.108993 1.124404 1.145852 1.149992 1.170818 1.183759 1.191440 1.208372 1.240490 1.254442 1.289503 1.327121 1.341141 1.408009 1.438943 1.464177 1.485467 1.529239 5.099691 5.153628 5.270555 7.555632 22.239083 22.284518 22.460871 22.519800 22.548268 22.556737 22.567717 22.593819 22.644489 22.653441 22.667731 22.680284 22.724859 22.754258 22.761284 22.791047 31.493721 41.416251 41.466539 191.830745</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1616S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T13:12:53.000+01:00</scalar>
               </property>
               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.721462 -0.532899 -0.532892 -0.491129 -0.372531 0.532940 -0.141609 0.378805 0.484096 0.429931 -0.463331 -0.452230 -0.245254 -0.344105 -0.401530 -0.426266 -0.249245 -0.192096 -0.249411 -0.243461 0.315490 0.230944 0.244410 0.277992 0.294098 0.233061 0.244854 0.244083 0.236140 0.236142 0.233542</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">-4.62991841e-01 -2.89113463e+00 -2.01874897e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1768 -7.3485 -0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4422</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.6787 -114.0921 -138.5420</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1818 0.0007 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.0923 -0.3212 -24.7711 4.1818 0.0007 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.2759 -104.3802 -0.0502 4.0370 -8.9917 -0.0167 7.0742 -27.9993 -0.0136 0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4961.4472 -1646.9616 -290.6534 23.1420 0.0075 58.6373 -0.0155 -0.0140 -0.0152 -1082.3013 -1181.4568 -409.1751 -0.0099 -0.0032 12.2637</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">-1218.2735514</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.446E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.325E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.6554795,-0.2387813,-18.4166982,3.1090374,0.000489,-0.0015315</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H11N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4629918 -2.8911346 -0.0002019</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="-0.60886214"
                        y3="1.40274915"
                        z3="0.00020364">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000985117 -0.003820721 0.000000683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000198166 0.001069759 -0.001873774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000198208 0.001068725 0.001873535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000094202 0.000093647 0.000000230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.001375654 0.001542196 -0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000194746 -0.000806038 -0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.002062939 0.000981787 0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000484704 0.000116587 0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000203771 -0.000738355 -0.000000605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015732 -0.000021031 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000270722 0.000045935 0.000000217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000274579 0.000020382 -0.000000103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000388059 0.000377532 -0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000215576 0.000371960 -0.000000254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000172311 -0.000009820 0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000044686 -0.000229844 -0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000032741 0.000204203 0.000000292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000289743 -0.000192982 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000050659 0.000183444 -0.000000176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000247905 0.000056936 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025342 0.000154677 0.000000263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000124152 -0.000095350 -0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000112869 -0.000057688 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000060751 -0.000046221 0.000000157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000048180 -0.000134221 0.000000057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000058116 -0.000165746 0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000064034 -0.000179362 0.000000008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000095383 0.000108967 0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000112221 -0.000036371 -0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000040496 0.000089870 0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000185721 0.000047144 0.000000036</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44577443"
                        y3="2.25083855"
                        z3="-1.38662878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.4458288"
                        y3="2.25061268"
                        z3="1.38717948"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.31345821"
                        y3="-1.72567924"
                        z3="0.00016791"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.55976593"
                        y3="-0.08347926"
                        z3="0.0001299"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04795648"
                        y3="-1.39105521"
                        z3="0.00015267"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.28920312"
                        y3="0.54844048"
                        z3="0.00009321"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96849024"
                        y3="0.19951338"
                        z3="0.00010196"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41367043"
                        y3="-0.86015101"
                        z3="0.00011666"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.88519997"
                        y3="-0.92320913"
                        z3="0.00010917"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98525111"
                        y3="-2.48605638"
                        z3="0.00015206"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35092477"
                        y3="-2.25456984"
                        z3="0.00013662"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.40415037"
                        y3="1.40598375"
                        z3="0.00001519"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.51239515"
                        y3="1.52623909"
                        z3="0.00006885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73198936"
                        y3="-1.40247351"
                        z3="0.00006528"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.29571661"
                        y3="-0.68541826"
                        z3="0.0000892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.69999603"
                        y3="0.85365137"
                        z3="-0.00004246"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.85238621"
                        y3="-0.55581627"
                        z3="-0.0000108"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.89534329"
                        y3="1.72355906"
                        z3="0.00004933"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.79817712"
                        y3="0.61692516"
                        z3="0.00006016"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.52621305"
                        y3="-2.72419278"
                        z3="0.000179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59623488"
                        y3="-3.51136932"
                        z3="0.00016763"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.04565731"
                        y3="-3.10181572"
                        z3="0.00014156"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25323352"
                        y3="2.49039326"
                        z3="-0.00001301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.84567809"
                        y3="2.39282876"
                        z3="0.00003999"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.86380514"
                        y3="-2.49121418"
                        z3="0.0000789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.97575202"
                        y3="-1.54505935"
                        z3="0.000095"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.57690429"
                        y3="1.50689405"
                        z3="-0.00010988"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.85497353"
                        y3="-0.99577659"
                        z3="-0.00005047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29244691"
                        y3="2.74398747"
                        z3="0.00001886"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.87835775"
                        y3="0.79451885"
                        z3="0.00004317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000237044</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jan-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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H11NO2S)]</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="-0.60886"
                        y3="1.40275"
                        z3="0.0002"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.44577"
                        y3="2.25084"
                        z3="-1.38663"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.44583"
                        y3="2.25061"
                        z3="1.38718"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.31346"
                        y3="-1.72568"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.55977"
                        y3="-0.08348"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.04796"
                        y3="-1.39106"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.2892"
                        y3="0.54844"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96849"
                        y3="0.19951"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41367"
                        y3="-0.86015"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8852"
                        y3="-0.92321"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98525"
                        y3="-2.48606"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.35093"
                        y3="-2.25457"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.40415"
                        y3="1.40598"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5124"
                        y3="1.52624"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.73199"
                        y3="-1.40247"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.29572"
                        y3="-0.68542"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7000"
                        y3="0.85365"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.85239"
                        y3="-0.55582"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.89534"
                        y3="1.72356"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.79818"
                        y3="0.61693"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.52621"
                        y3="-2.72419"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.59624"
                        y3="-3.51137"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.04566"
                        y3="-3.10182"
                        z3="0.00014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.25323"
                        y3="2.49039"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.84568"
                        y3="2.39283"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.86381"
                        y3="-2.49121"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.97575"
                        y3="-1.54506"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.5769"
                        y3="1.50689"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.85497"
                        y3="-0.99578"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29245"
                        y3="2.74399"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.87836"
                        y3="0.79452"
                        z3="0.00004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
               </bondArray>
               <formula concise="C16H11NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">270.24169999999987</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/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/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-26606.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=000237044-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">000237044</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.003819 0.000632 0.013726 0.004072</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.153228e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1593.9027816593</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-0.608862"
                                 y3="1.402749"
                                 z3="0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.445774"
                                 y3="2.250839"
                                 z3="-1.386629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.445829"
                                 y3="2.250613"
                                 z3="1.387179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.313458"
                                 y3="-1.725679"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.559766"
                                 y3="-0.083479"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.047956"
                                 y3="-1.391055"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.289203"
                                 y3="0.54844"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.96849"
                                 y3="0.199513"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.41367"
                                 y3="-0.860151"
                                 z3="0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8852"
                                 y3="-0.923209"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.985251"
                                 y3="-2.486056"
                                 z3="0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.350925"
                                 y3="-2.25457"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.40415"
                                 y3="1.405984"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.512395"
                                 y3="1.526239"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.731989"
                                 y3="-1.402474"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.295717"
                                 y3="-0.685418"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.699996"
                                 y3="0.853651"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.852386"
                                 y3="-0.555816"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.895343"
                                 y3="1.723559"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.798177"
                                 y3="0.616925"
                                 z3="0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.526213"
                                 y3="-2.724193"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.596235"
                                 y3="-3.511369"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.045657"
                                 y3="-3.101816"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.253234"
                                 y3="2.490393"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.845678"
                                 y3="2.392829"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.863805"
                                 y3="-2.491214"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.975752"
                                 y3="-1.545059"
                                 z3="0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.576904"
                                 y3="1.506894"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.854974"
                                 y3="-0.995777"
                                 z3="-0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.292447"
                                 y3="2.743987"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.878358"
                                 y3="0.794519"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.633756 0.000000 1.633754 2.773808 0.000000 3.206792 4.299858 4.299707 0.000000 1.890652 2.895385 2.895360 2.491142 0.000000 2.869974 3.928145 3.928029 1.401935 1.404174 0.000000 1.885044 2.866948 2.866955 2.474610 2.918209 3.037096 0.000000 2.844384 3.458270 3.458313 3.804937 1.436867 2.493663 4.271967 0.000000 2.894486 3.933693 3.933598 1.399859 3.073197 2.518226 1.414079 4.508460 0.000000 4.197446 4.805519 4.805503 4.274656 2.472406 2.875558 5.379609 1.449435 5.299245 0.000000 4.202856 5.138985 5.138859 2.421206 2.439962 1.441371 4.464327 2.859902 3.767789 2.460142 0.000000 4.704925 5.481182 5.481094 3.702354 2.814585 2.459537 5.421038 2.483703 4.964451 1.434563 1.385154 0.000000 2.795290 3.374693 3.374802 3.765409 4.234517 4.443024 1.406588 5.506436 2.473139 6.706792 5.866414 6.820597 0.000000 3.123699 3.346452 3.346622 5.021167 2.530603 3.818909 4.900146 1.433888 5.473662 2.477656 4.293097 3.784255 5.917767 0.000000 4.197999 5.105764 5.105681 2.440031 4.489867 3.779962 2.426458 5.921302 1.425510 6.634522 4.840093 6.142305 2.827528 6.897078 0.000000 5.330604 5.746854 5.746874 5.704821 3.784133 4.305972 6.699521 2.489797 6.711662 1.430420 3.768485 2.498891 7.978842 2.841067 8.059667 0.000000 4.127819 4.687554 4.687624 4.256945 5.342594 5.251833 2.430036 6.700493 2.857342 7.790535 6.593609 7.705616 1.408648 7.243684 2.455023 9.126422 0.000000 4.673700 5.405391 5.405376 3.727277 5.432724 4.971014 2.790930 6.862570 2.457632 7.746303 6.148482 7.400909 2.438452 7.653427 1.404322 9.149021 1.417681 0.000000 4.515615 4.587613 4.587776 6.247307 3.793608 4.950071 6.295198 2.456721 6.817566 2.832979 5.117567 4.267404 7.306398 1.396954 8.243074 2.442022 8.639247 9.039818 0.000000 5.463844 5.664945 5.665036 6.545218 4.295893 5.157188 7.087711 2.860308 7.361555 2.455910 4.915984 3.772867 8.240193 2.460010 8.765940 1.395910 9.501123 9.721558 1.428197 0.000000 4.227669 5.276507 5.276333 1.020928 3.365216 2.062829 3.360399 4.556425 2.064518 4.764883 2.522729 3.905476 4.537071 5.863150 2.571457 6.168588 4.782663 3.970552 7.012544 7.152690 0.000000 5.059725 6.017643 6.017486 2.614501 3.428084 2.190055 4.980743 3.956479 4.011045 3.455131 1.096631 2.158351 6.339041 5.389728 4.814661 4.655337 6.863196 6.198610 6.187777 5.890597 2.263721 0.000000 5.800570 6.539430 6.539330 4.571175 3.910245 3.451509 6.464140 3.472616 5.901636 2.184508 2.150450 1.095663 7.868943 4.658676 6.987435 2.720594 8.697175 8.298265 4.899613 4.111005 4.587439 2.483425 0.000000 2.859313 3.140370 3.140592 4.640904 4.600412 5.095439 2.168072 5.702152 3.454130 7.023749 6.536803 7.343111 1.094860 5.845688 3.922196 8.189776 2.184501 3.440447 7.189589 8.266505 5.493133 7.130186 8.423113 0.000000 2.646701 2.682119 2.682421 5.190592 2.790282 4.189222 4.527583 2.196752 5.359471 3.475157 4.954175 4.674783 5.341775 1.093385 6.746458 3.934247 6.724204 7.318372 2.156165 3.445444 6.128096 6.034953 5.624151 5.099845 0.000000 5.075195 6.007742 6.007623 2.662764 5.036384 4.063524 3.423283 6.423058 2.182489 6.928759 4.849059 6.219234 3.924211 7.536302 1.096691 8.356955 3.447802 2.173260 8.829988 9.202742 2.349173 4.575224 6.936390 5.018885 7.513459 0.000000 6.314862 6.762011 6.762002 6.291803 4.651575 4.930202 7.560576 3.476659 7.421095 2.181079 4.099948 2.719030 8.884335 3.937131 8.708908 1.096098 9.968646 9.877798 3.442550 2.169264 6.608018 4.800682 2.479669 9.165210 5.030340 8.890049 0.000000 4.969133 5.366972 5.367087 5.350374 6.339401 6.327492 3.424560 7.657821 3.950817 8.804124 7.681506 8.774912 2.175096 8.089322 3.445016 10.113104 1.093478 2.186252 9.474725 10.413182 5.857490 7.955539 9.776951 2.523235 7.475266 4.349664 10.985125 0.000000 5.768416 6.459300 6.459280 4.599796 6.479288 5.916150 3.885786 7.914247 3.443976 8.740475 7.000686 8.301888 3.431471 8.739189 2.161589 10.155435 2.180449 1.094874 10.122424 10.774527 4.661072 6.924327 9.146400 4.349992 8.413245 2.490198 10.844646 2.518072 0.000000 5.081511 4.961525 4.961743 7.169664 4.682678 5.925730 6.938195 3.446030 7.613266 3.927935 6.187964 5.362376 7.812033 2.156733 9.032426 3.429407 9.188983 9.721968 1.094973 2.186357 7.984848 7.265773 5.977282 7.549941 2.471839 9.691841 4.343135 9.946582 10.814619 0.000000 6.515671 6.636141 6.636241 7.620605 5.390575 6.226582 8.171267 3.954883 8.455511 3.451027 5.891067 4.662588 9.302626 3.444579 9.858273 2.166787 10.578519 10.815372 2.189855 1.094683 8.198110 6.814800 4.817221 9.287732 4.337868 10.281332 2.507653 11.477391 11.869130 2.513074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H11NO2S</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="0.562304"
                                 y3="-1.266556"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.405014"
                                 y3="-2.115741"
                                 z3="-1.386746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.405067"
                                 y3="-2.115514"
                                 z3="1.387062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.245508"
                                 y3="1.866613"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.616452"
                                 y3="0.211652"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.113588"
                                 y3="1.522695"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.236768"
                                 y3="-0.400786"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.023209"
                                 y3="-0.080958"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.351608"
                                 y3="1.008622"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.947569"
                                 y3="1.035474"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.058342"
                                 y3="2.611266"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.422403"
                                 y3="2.370455"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.357549"
                                 y3="-1.250692"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.558037"
                                 y3="-1.411369"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.666191"
                                 y3="1.55994"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.356428"
                                 y3="0.788052"
                                 z3="-0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.649591"
                                 y3="-0.689519"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.792347"
                                 y3="0.720957"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.939604"
                                 y3="-1.618134"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.849978"
                                 y3="-0.517694"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.451436"
                                 y3="2.866557"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.676341"
                                 y3="3.639213"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.122907"
                                 y3="3.212934"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.214045"
                                 y3="-2.336107"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.885414"
                                 y3="-2.273384"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.790565"
                                 y3="2.649555"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.042321"
                                 y3="1.643026"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.530941"
                                 y3="-1.336755"
                                 z3="-0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.791905"
                                 y3="1.167758"
                                 z3="-0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.329727"
                                 y3="-2.641251"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.928921"
                                 y3="-0.702664"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">270.24169999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2S/c18-20(19)15-8-4-3-7-13(15)17-14-10-9-11-5-1-2-6-12(11)16(14)20/h1-10,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7235202 0.2237364 0.1783114</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10731 NPrTT= 55067 LenC2= 9501 LenP2D= 30731.</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= 230 RedAO= T EigKep= 2.91D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 220 221 221 221 221 MxSgAt= 31 MxSgA2= 31.</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">-1217.65133603461</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.51745876168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.133877272923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1217.63360921078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.116150449096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.16937033179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.535761121006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.23305840022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063688068432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.26669091401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033632513795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27277089545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006079981439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27328665018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000515754733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27346032414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173673956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27346854366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008219519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27347188498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003341318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27347363689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001751912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355706871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083431822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355732182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355713946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000182361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355740944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355743094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355743240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355743264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.27355743267</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">-1218.27355743267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1218.27355743</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.213215987096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.042262184052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.016869857865e+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=359206423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180448 IEndB=      180448 NGot=   939524096 MDV=   586480754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480754 LenY=   586427413</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=  26565 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523552 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=359035381.</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= 26565 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.19D-14 1.04D-09 XBig12= 9.72D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.19D-14 1.04D-09 XBig12= 2.39D+02 5.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.19D-14 1.04D-09 XBig12= 1.57D+00 1.83D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.19D-14 1.04D-09 XBig12= 1.12D-03 5.83D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.19D-14 1.04D-09 XBig12= 4.12D-07 5.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.19D-14 1.04D-09 XBig12= 4.77D-11 4.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.19D-14 1.04D-09 XBig12= 5.99D-15 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 96 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 224.89 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">357.291 13.070 222.808 -0.002 0.002 94.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">669.192 53.661 551.497 -0.004 0.007 211.903</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">PT2538.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-10T13:23:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-88.28839 -18.74466 -18.74466 -14.07223 -9.99283 -9.99261 -9.95769 -9.95619 -9.94255 -9.93700 -9.93690 -9.93650 -9.93501 -9.93397 -9.93357 -9.92665 -9.91809 -9.91544 -9.91483 -9.91102 -7.88007 -5.89912 -5.89848 -5.89752 -0.95729 -0.91891 -0.85515 -0.81982 -0.80312 -0.76534 -0.73798 -0.71810 -0.71500 -0.68207 -0.67743 -0.63489 -0.61003 -0.59908 -0.57591 -0.56121 -0.53727 -0.52476 -0.51106 -0.47834 -0.46841 -0.45918 -0.44035 -0.43341 -0.41810 -0.41537 -0.41341 -0.41147 -0.40111 -0.39029 -0.38324 -0.37991 -0.36726 -0.36245 -0.34789 -0.34141 -0.33545 -0.32200 -0.31355 -0.29533 -0.27803 -0.26284 -0.24949 -0.23484 -0.22368 -0.22038 -0.21813 -0.21690 -0.19417</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="157">-0.09166 -0.07464 -0.06311 -0.06228 -0.03979 -0.02800 -0.01222 0.00029 0.02446 0.02629 0.04436 0.08658 0.09171 0.09235 0.10184 0.11224 0.11764 0.12135 0.12873 0.13366 0.14027 0.14308 0.15331 0.16556 0.17703 0.19036 0.19918 0.20965 0.22113 0.22238 0.22573 0.23900 0.24232 0.24372 0.24866 0.25825 0.26192 0.28247 0.28384 0.29722 0.30378 0.31343 0.32058 0.32112 0.32818 0.33064 0.33244 0.33630 0.34655 0.35061 0.35215 0.35273 0.35721 0.35996 0.37298 0.37678 0.37989 0.38672 0.38697 0.38900 0.39441 0.40044 0.40712 0.41590 0.41891 0.43414 0.44725 0.45223 0.46013 0.46079 0.46780 0.46805 0.51003 0.52778 0.53260 0.55206 0.55946 0.56796 0.56985 0.57450 0.58159 0.59705 0.59962 0.61851 0.62867 0.63763 0.64088 0.64666 0.68002 0.69577 0.70027 0.71985 0.73977 0.76535 0.76541 0.78559 0.78896 0.81246 0.81392 0.85028 0.86992 0.89261 0.89646 0.92556 0.93026 0.94265 0.95173 0.95935 0.96631 0.98106 0.98491 1.00381 1.02089 1.02446 1.07406 1.10899 1.12440 1.14585 1.14999 1.17082 1.18376 1.19144 1.20837 1.24049 1.25444 1.28950 1.32712 1.34114 1.40801 1.43894 1.46418 1.48547 1.52924 5.09969 5.15363 5.27056 7.55563 22.23908 22.28452 22.46087 22.51980 22.54827 22.55674 22.56772 22.59382 22.64449 22.65344 22.66773 22.68028 22.72486 22.75426 22.76128 22.79105 31.49372 41.41625 41.46654 191.83075</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.721457 -0.532896 -0.532889 -0.491115 -0.372489 0.532902 -0.141603 0.378784 0.484072 0.429925 -0.463332 -0.452218 -0.245258 -0.344102 -0.401526 -0.426267 -0.249247 -0.192091 -0.249408 -0.243456 0.315488 0.230945 0.244408 0.277992 0.294103 0.233062 0.244854 0.244084 0.236139 0.236142 0.233542</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.721457 -0.532896 -0.532889 -0.175627 -0.372489 0.532902 -0.141603 0.378784 0.484072 0.429925 -0.232388 -0.207811 0.032734 -0.049999 -0.168464 -0.181413 -0.005163 0.044048 -0.013266 -0.009915</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">4.43251567e-01 2.89421218e+00 -1.99547603e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.57291014e+02 1.30701896e+01 2.22807875e+02 -2.24625577e-03 1.71983373e-03 9.45710193e+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">-35.2709 -16.2455 -11.2913 -6.5311 -0.0018 -0.0012 -0.0008 65.1764 74.6046</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="87">-34.9923 65.0923 74.6039 120.7232 134.7574 157.3198 186.7660 198.6329 230.6281 254.6294 285.7933 304.1170 309.6729 350.6325 402.7413 410.1692 435.4687 459.1853 479.5804 520.0513 520.0986 522.7865 531.7895 535.3715 582.4713 621.4591 643.4439 653.7366 655.3016 709.0538 741.1432 754.8027 757.9695 774.2213 796.3974 803.9696 815.7256 845.9809 860.6133 869.4110 918.7412 924.6363 939.9673 950.3136 972.0280 980.0760 991.6231 996.0642 1011.4882 1037.8356 1043.8376 1131.9676 1132.5898 1167.8152 1175.2676 1182.9755 1234.6390 1236.3476 1254.9845 1285.2347 1291.2664 1336.8974 1388.3193 1401.0035 1414.8959 1432.3384 1438.3696 1477.0803 1484.3189 1500.6399 1530.2935 1577.5752 1589.9983 1609.7949 1620.9256 1642.3422 3120.7384 3123.3909 3128.3537 3144.2041 3148.8919 3149.5035 3156.7176 3161.5585 3174.3091 3179.8621 3551.0291</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">7.1355 4.7093 4.6363 7.9032 6.1958 5.5006 4.7780 9.2753 9.9602 4.6719 5.2110 6.2313 7.0632 4.3012 7.9500 3.0886 10.7713 3.2259 8.0821 3.3732 7.1179 7.1815 3.8020 2.7021 1.3810 6.5463 6.7120 3.2375 6.8838 3.4307 6.4519 1.3639 1.3231 3.1182 6.6380 12.9257 1.4565 1.4256 5.7315 1.7098 12.6337 6.5588 1.3852 1.3666 1.4275 1.3340 1.3554 5.2359 7.1756 2.1473 2.1257 1.6984 1.6735 1.2512 1.0569 1.1675 1.7592 2.1939 1.7840 1.7392 2.0053 2.3735 2.9818 3.5924 3.7374 2.6874 3.0167 2.8744 2.5047 3.1793 3.0975 6.8785 4.1745 5.2778 6.3060 7.1650 1.0872 1.0889 1.0875 1.0897 1.0971 1.0886 1.0941 1.0949 1.0998 1.1000 1.0763</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0051 0.0118 0.0152 0.0679 0.0663 0.0802 0.0982 0.2156 0.3121 0.1785 0.2508 0.3396 0.3991 0.3116 0.7598 0.3062 1.2035 0.4008 1.0952 0.5375 1.1344 1.1564 0.6335 0.4563 0.2761 1.4896 1.6373 0.8152 1.7416 1.0162 2.0880 0.4578 0.4479 1.1013 2.4806 4.9225 0.5710 0.6011 2.5011 0.7615 6.2830 3.3038 0.7211 0.7271 0.7947 0.7550 0.7853 3.0607 4.3254 1.3627 1.3646 1.2822 1.2648 1.0054 0.8601 0.9626 1.5799 1.9758 1.6555 1.6927 1.9699 2.4994 3.3861 4.1544 4.4083 3.2484 3.6773 3.6949 3.2513 4.2183 4.2738 10.0861 6.2180 8.0583 9.7618 11.3866 6.2385 6.2586 6.2704 6.3474 6.4091 6.3621 6.4238 6.4479 6.5293 6.5533 7.9962</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">2.0301 0.0011 0.4210 0.2029 2.1014 0.1460 2.4540 15.1025 5.3721 1.6092 2.0796 2.5397 4.8635 8.9783 19.9593 6.6888 22.2747 36.8730 33.4689 0.0178 15.0198 0.9262 0.0344 10.3821 34.3808 3.4221 0.9401 0.0919 3.5036 0.2132 0.2075 58.3134 61.2143 33.5360 9.6917 58.1972 78.7785 6.3939 12.5408 21.6614 91.9818 0.1002 0.6435 2.9009 3.3454 0.5283 0.0976 3.2093 5.2878 10.0450 1.0389 12.7095 1.4220 8.6641 1.8521 5.7484 7.0633 15.0198 4.3382 22.6089 19.1355 16.3740 12.3277 10.2382 14.5675 6.3119 0.7637 23.8040 78.3637 76.5090 338.6398 12.3919 86.1451 56.9024 30.0661 57.0498 5.1801 8.0108 3.7357 9.3849 20.7044 10.1125 6.9057 20.8384 16.9771 18.5174 35.0355</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">281.05105</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 0.00325 0.0 -0.00325 0.99999 0.0 0.0 0.0 1.0</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.185975</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1218.046380</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1218.031488</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1218.030544</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1218.087582</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">151.901</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.184</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">120.048</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.798</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.676</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">150.124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.223</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.574</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.582</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.260</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.146</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.874</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.684</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.499</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.394</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.267633</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.446398</scalar>
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                  </module>
               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000237044</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,18,17,16,14,15,13,12,11,10,8,9,6,7,5,4,2,3,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:31SO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;s1;s4s5;s1;s5;s4s7;s8;s6;s10s11;s7;s8;s9;s10;s13;s15s17;s14;s16s19;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
