<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149371</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.8141"
                        y3="-1.0103"
                        z3="0.3558"/>
                  <atom elementType="O" id="a2" x3="1.2922" y3="2.0550" z3="0.2433"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0829"
                        y3="-1.7259"
                        z3="-0.3813"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3059"
                        y3="0.1221"
                        z3="1.1258"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.9995"
                        y3="-2.0435"
                        z3="0.9777"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.1314"
                        y3="3.8438"
                        z3="0.1917"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.3327"
                        y3="-1.6742"
                        z3="0.3720"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.8633"
                        y3="0.4409"
                        z3="-0.6240"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4577"
                        y3="-0.1544"
                        z3="-0.3810"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0005"
                        y3="-0.4237"
                        z3="-1.0837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4960"
                        y3="0.6745"
                        z3="0.0463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0283"
                        y3="1.7567"
                        z3="-0.4281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7419"
                        y3="-1.5157"
                        z3="-0.5539"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7807"
                        y3="0.1904"
                        z3="0.2995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.0426"
                        y3="-1.1641"
                        z3="0.1220"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0249"
                        y3="-2.0158"
                        z3="-0.3041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0571"
                        y3="2.6443"
                        z3="0.0221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7078"
                        y3="-1.2593"
                        z3="-1.7217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7300"
                        y3="0.1709"
                        z3="-1.6464"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9909"
                        y3="2.2296"
                        z3="-0.5990"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.0087"
                        y3="-2.2256"
                        z3="-0.8867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5628"
                        y3="0.8684"
                        z3="0.6309"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2159"
                        y3="-3.0766"
                        z3="-0.4476"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0709"
                        y3="-1.0555"
                        z3="0.6804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5218"
                        y3="-2.6591"
                        z3="0.2418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7408"
                        y3="-1.1116"
                        z3="-0.7841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</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/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2975.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=000149371.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149371</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 4 5 10 11 17 26 17 15 24 25 9 10 12 11 13 18 19 14 17 20 16 21 15 22 16 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6326 1.455 1.4553 1.7545 1.4093 1.3862 0.9861 1.226 1.4096 1.0114 1.0113 1.4692 1.5007 1.3405 1.3956 1.4014 1.0913 1.0965 1.396 1.4726 1.086 1.3995 1.0854 1.391 1.0868 1.3938 1.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 5 11 1 15 15 24 9 9 10 8 8 11 1 1 1 8 8 18 2 2 9 8 8 17 9 9 16 11 11 15 7 7 14 13 13 15 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 10 5 10 10 17 26 24 25 25 10 12 12 11 13 13 8 18 19 18 19 19 9 14 14 17 20 20 16 21 21 15 22 22 14 16 16 15 23 23 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">108.5047 108.4681 97.8461 121.0372 109.3127 109.1729 121.5308 115.4594 120.048 120.0474 119.9045 119.9059 118.9621 121.132 118.6152 123.7489 117.6359 107.0197 110.3674 107.0875 114.6439 110.4216 107.0755 121.1318 116.5774 122.2908 123.0647 120.8988 116.0365 120.7323 122.2035 117.0639 119.1964 120.0798 120.7238 120.1372 120.0889 119.7739 120.3707 119.0838 120.5456 122.0613 116.6954 121.2432</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">4 5 10 3 3 3 4 4 4 5 5 5 17 17 11 11 24 24 25 25 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 13 13 8 8 11 11 2 2 9 9 8 8 20 20 9 9 21 21 11 11 22 22 7 7 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">3 3 3 10 10 10 10 10 10 10 10 10 11 11 17 17 15 15 15 15 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">26 26 26 8 18 19 8 18 19 8 18 19 9 14 6 12 14 16 14 16 11 13 11 13 1 18 19 1 18 19 17 20 17 20 2 14 2 14 16 21 16 21 15 22 15 22 2 6 2 6 15 23 15 23 7 16 7 16 13 23 13 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">42.5667 175.8027 -70.8972 172.8187 -61.8152 54.4036 60.0024 -174.6315 -58.4127 -74.4466 50.9195 167.1383 0.0173 179.9855 179.9231 -0.003 -0.0497 179.9475 -179.9515 0.0458 -179.9824 0.0391 -0.0017 -179.9801 89.9893 -32.7545 -153.7876 -89.991 147.2652 26.2321 0.0163 179.9441 179.9968 -0.0755 -0.0149 -179.9813 179.9649 -0.0015 179.9789 0.1983 0.0002 -179.7803 -179.9702 0.0176 -0.0024 179.9855 -0.0141 -179.9409 -179.9451 0.1281 0.005 -179.9617 179.7965 -0.1702 -179.9952 0.0076 0.0171 -179.9802 179.9938 -0.0401 -0.0089 179.9572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 39723 LenC2= 6915 LenP2D= 22944.</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= 196 RedAO= T EigKep= 3.38D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 21 out of a maximum of 143</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="72">0.00092 0.00239 0.00958 0.01390 0.01564 0.01567 0.01621 0.01811 0.01947 0.01999 0.02058 0.02084 0.02114 0.02126 0.02135 0.02173 0.02193 0.02293 0.04387 0.05030 0.05350 0.06848 0.07493 0.09741 0.10047 0.12415 0.13375 0.15733 0.16000 0.16000 0.16000 0.16007 0.16120 0.16519 0.20464 0.21415 0.22429 0.22580 0.23444 0.23851 0.24285 0.24944 0.25006 0.25274 0.26732 0.29219 0.30010 0.33024 0.34137 0.34738 0.34948 0.35149 0.35215 0.35308 0.36385 0.37837 0.40621 0.42096 0.42924 0.43481 0.44045 0.45525 0.45676 0.45751 0.45786 0.46746 0.47547 0.48704 0.50385 0.56268 0.90237 0.92471</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.83387160D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00150780 0.00000218 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000240 0.00000121 0.00000121</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.53537 3.04625 3.06280 3.76569 2.64613 2.75467 1.88975 2.35433 2.61857 1.92104 1.92082 2.74021 2.81300 2.62617 2.70764 2.69869 2.07794 2.07583 2.64813 2.75189 2.06589 2.63716 2.06953 2.68462 2.06774 2.71297 2.07032 1.91907 1.89810 1.58287 2.08660 1.97262 1.93726 2.12764 1.88829 2.11185 2.10947 2.06155 2.11869 2.10306 2.06111 2.05604 2.18408 2.04294 1.95403 1.74175 1.75353 2.03127 1.99451 1.95153 2.11949 2.02570 2.13799 2.14604 2.12213 2.01495 2.11803 2.09628 2.06850 2.08421 2.07439 2.12456 2.10745 2.09717 2.07856 2.10455 2.09331 2.08525 2.04330 2.01357 2.22629 -1.23539 1.07967 3.04301 2.71308 -1.40996 0.58921 0.75684 2.91699 -1.36703 -1.64278 0.51737 2.51653 0.02454 -3.11717 3.12887 -0.01982 0.00753 -3.13053 3.12163 -0.01643 3.08893 -0.06985 -0.02476 3.09965 1.35542 -0.63208 -2.94896 -1.81342 2.48226 0.16538 0.02973 -3.12485 -3.08487 0.04374 -0.00191 3.13981 -3.12772 0.01399 -3.13571 -0.02368 -0.01119 3.10084 3.13373 -0.00089 -0.00798 3.14058 -0.00739 3.12623 -3.13674 -0.00311 0.00267 3.13141 -3.10981 0.01892 -3.13925 -0.00116 -0.00484 3.13326 -3.14131 0.01309 0.00376 -3.12503</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00019 -0.00004 0.00010 0.00010 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00007 0.00001 0.00010 0.00002 -0.00006 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00081 0.00012 0.00038 0.00031 0.00005 -0.00017 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00007 -0.00008 -0.00010 0.00000 -0.00009 0.00001 0.00004 -0.00001 0.00016 0.00001 0.00006 0.00002 0.00010 0.00001 -0.00001 0.00000 -0.00073 0.00056 0.00034 0.00003 -0.00067 0.00056 0.00000 -0.00012 -0.00007 -0.00001 0.00008 -0.00018 0.00002 0.00016 -0.00003 -0.00001 0.00003 -0.00009 0.00031 -0.00029 0.00001 0.00023 -0.00022 0.00001 0.00001 -0.00002 -0.00003 0.00025 -0.00022 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00007 0.00006 0.00000 -0.00003 -0.00002 0.00006 0.00004 0.00002 -0.00007 0.00069 0.00060 0.00141 0.00203 0.00220 0.00197 0.00280 0.00296 0.00274 0.00288 0.00305 0.00282 0.00017 0.00011 -0.00019 -0.00027 -0.00005 -0.00018 0.00002 -0.00011 -0.00029 -0.00037 -0.00008 -0.00016 0.00100 0.00064 0.00071 0.00080 0.00044 0.00051 -0.00003 -0.00019 0.00018 0.00001 0.00001 0.00008 0.00008 0.00015 0.00001 -0.00008 -0.00007 -0.00015 -0.00007 -0.00003 -0.00013 -0.00010 0.00020 0.00011 0.00035 0.00026 -0.00002 -0.00004 0.00006 0.00005 -0.00009 0.00003 -0.00013 -0.00001 0.00017 0.00018 0.00004 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00040 -0.00011 -0.00010 0.00020 0.00004 -0.00008 0.00001 0.00007 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00015 -0.00002 -0.00005 -0.00005 0.00000 0.00033 0.00004 0.00004 -0.00009 0.00003 0.00003 -0.00004 0.00000 0.00010 -0.00010 -0.00011 0.00014 -0.00011 -0.00015 0.00002 0.00021 -0.00005 -0.00003 0.00008 -0.00006 -0.00004 0.00010 0.00003 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00000 0.00007 -0.00007 0.00043 0.00041 0.00043 -0.00020 -0.00034 -0.00011 -0.00021 -0.00035 -0.00012 -0.00009 -0.00023 0.00000 0.00000 0.00016 -0.00005 -0.00010 -0.00008 0.00028 -0.00019 0.00016 0.00006 0.00001 -0.00031 -0.00036 -0.00006 -0.00006 -0.00025 0.00030 0.00030 0.00011 0.00022 0.00053 -0.00014 0.00018 0.00020 0.00003 0.00025 0.00008 -0.00015 -0.00004 -0.00020 -0.00009 -0.00004 -0.00005 0.00012 0.00011 -0.00001 -0.00006 -0.00031 -0.00036 0.00012 0.00003 0.00002 -0.00007 0.00014 -0.00020 0.00016 -0.00019 -0.00026 -0.00017 0.00009 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00121 0.00001 0.00029 0.00050 0.00009 -0.00025 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00006 -0.00006 -0.00009 0.00005 -0.00006 0.00001 0.00003 -0.00005 0.00012 -0.00001 0.00001 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00078 0.00062 0.00050 0.00000 -0.00072 0.00051 0.00001 0.00021 -0.00002 0.00003 -0.00001 -0.00016 0.00005 0.00011 -0.00003 0.00009 -0.00007 -0.00020 0.00046 -0.00040 -0.00013 0.00025 -0.00001 -0.00004 -0.00002 0.00006 -0.00009 0.00021 -0.00012 0.00005 -0.00001 -0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00004 0.00009 -0.00013 0.00112 0.00101 0.00184 0.00183 0.00185 0.00186 0.00258 0.00261 0.00262 0.00279 0.00281 0.00282 0.00018 0.00027 -0.00025 -0.00037 -0.00013 0.00010 -0.00018 0.00005 -0.00023 -0.00036 -0.00039 -0.00052 0.00094 0.00058 0.00046 0.00110 0.00074 0.00062 0.00019 0.00034 0.00004 0.00019 0.00021 0.00011 0.00033 0.00023 -0.00014 -0.00012 -0.00027 -0.00025 -0.00010 -0.00008 -0.00001 0.00001 0.00018 0.00005 0.00004 -0.00009 0.00010 0.00000 0.00008 -0.00003 0.00005 -0.00017 0.00003 -0.00020 -0.00009 0.00001 0.00013 0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.53416 3.04626 3.06309 3.76619 2.64623 2.75442 1.88975 2.35438 2.61854 1.92104 1.92082 2.74027 2.81294 2.62607 2.70769 2.69863 2.07796 2.07587 2.64808 2.75201 2.06588 2.63717 2.06953 2.68471 2.06775 2.71297 2.07032 1.91829 1.89873 1.58337 2.08661 1.97191 1.93777 2.12765 1.88850 2.11183 2.10950 2.06154 2.11853 2.10311 2.06123 2.05602 2.18417 2.04287 1.95384 1.74221 1.75313 2.03114 1.99475 1.95152 2.11945 2.02568 2.13805 2.14595 2.12234 2.01483 2.11808 2.09627 2.06847 2.08420 2.07441 2.12456 2.10742 2.09724 2.07852 2.10456 2.09331 2.08524 2.04335 2.01366 2.22616 -1.23426 1.08068 3.04484 2.71491 -1.40810 0.59107 0.75943 2.91960 -1.36441 -1.63999 0.52018 2.51935 0.02471 -3.11690 3.12862 -0.02018 0.00740 -3.13043 3.12145 -0.01638 3.08870 -0.07021 -0.02516 3.09912 1.35636 -0.63150 -2.94850 -1.81232 2.48300 0.16600 0.02992 -3.12450 -3.08483 0.04393 -0.00170 3.13992 -3.12739 0.01422 -3.13586 -0.02380 -0.01146 3.10059 3.13363 -0.00097 -0.00799 3.14060 -0.00721 3.12628 -3.13670 -0.00321 0.00277 3.13141 -3.10974 0.01890 -3.13920 -0.00133 -0.00481 3.13306 -3.14140 0.01310 0.00389 -3.12480</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">0.000192 0.000027 0.008430 0.001508</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">-1.056063e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 3 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 4 5 10 11 17 26 17 15 24 25 9 10 12 11 13 18 19 14 17 20 16 21 15 22 16 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8708 1.612 1.6208 1.9927 1.4003 1.4577 1.0 1.2459 1.3857 1.0166 1.0165 1.4501 1.4886 1.3897 1.4328 1.4281 1.0996 1.0985 1.4013 1.4562 1.0932 1.3955 1.0951 1.4206 1.0942 1.4356 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 3 3 4 4 5 11 1 15 15 24 9 9 10 8 8 11 1 1 1 8 8 18 2 2 9 8 8 17 9 9 16 11 11 15 7 7 14 13 13 15 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 2 3 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">4 5 10 5 10 10 17 26 24 25 25 10 12 12 11 13 13 8 18 19 18 19 19 9 14 14 17 20 20 16 21 21 15 22 22 14 16 16 15 23 23 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">109.9546 108.7534 90.6919 119.5535 113.0231 110.9971 121.9048 108.1912 121.0002 120.8636 118.1181 121.3918 120.4965 118.0931 117.8027 125.1386 117.0519 111.9578 99.7951 100.4699 116.3832 114.2768 111.8142 121.4376 116.0643 122.498 122.9588 121.5893 115.4481 121.3544 120.108 118.5165 119.4166 118.8538 121.7284 120.7482 120.1589 119.0926 120.582 119.9381 119.4758 117.0727 115.3689 127.557</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">4 5 10 3 3 3 4 4 4 5 5 5 17 17 11 11 24 24 25 25 10 10 12 12 9 9 9 12 12 12 9 9 10 10 8 8 13 13 8 8 11 11 2 2 9 9 8 8 20 20 9 9 21 21 11 11 22 22 7 7 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 3 3 10 10 10 10 10 10 10 10 10 11 11 17 17 15 15 15 15 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">26 26 26 8 18 19 8 18 19 8 18 19 9 14 6 12 14 16 14 16 11 13 11 13 1 18 19 1 18 19 17 20 17 20 2 14 2 14 16 21 16 21 15 22 15 22 2 6 2 6 15 23 15 23 7 16 7 16 13 23 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-70.7825 61.8606 174.3515 155.4483 -80.7845 33.759 43.364 167.1312 -78.3253 -94.1243 29.6429 144.1864 1.406 -178.6006 179.2712 -1.1353 0.4313 -179.3663 178.8563 -0.9413 176.9825 -4.002 -1.4189 177.5966 77.6598 -36.2154 -168.9631 -103.9015 142.2232 9.4755 1.7032 -179.0406 -176.7499 2.5063 -0.1094 179.8977 -179.2054 0.8017 -179.6631 -1.357 -0.641 177.6652 179.5495 -0.0511 -0.4572 179.9422 -0.4235 179.1199 -179.7219 -0.1785 0.1533 179.4165 -178.1791 1.0841 -179.8661 -0.0663 -0.2773 179.5224 -179.9836 0.7498 0.2155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.8141"
                                 y3="-1.0103"
                                 z3="0.3558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2922" y3="2.0550" z3="0.2433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0829"
                                 y3="-1.7259"
                                 z3="-0.3813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.3059"
                                 y3="0.1221"
                                 z3="1.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.9995"
                                 y3="-2.0435"
                                 z3="0.9777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.1314"
                                 y3="3.8438"
                                 z3="0.1917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.3327"
                                 y3="-1.6742"
                                 z3="0.3720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8633"
                                 y3="0.4409"
                                 z3="-0.6240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4577"
                                 y3="-0.1544"
                                 z3="-0.3810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0005"
                                 y3="-0.4237"
                                 z3="-1.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4960"
                                 y3="0.6745"
                                 z3="0.0463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0283"
                                 y3="1.7567"
                                 z3="-0.4281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7419"
                                 y3="-1.5157"
                                 z3="-0.5539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7807"
                                 y3="0.1904"
                                 z3="0.2995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0426"
                                 y3="-1.1641"
                                 z3="0.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0249"
                                 y3="-2.0158"
                                 z3="-0.3041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0571"
                                 y3="2.6443"
                                 z3="0.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7078"
                                 y3="-1.2593"
                                 z3="-1.7217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7300"
                                 y3="0.1709"
                                 z3="-1.6464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.9909"
                                 y3="2.2296"
                                 z3="-0.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.0087"
                                 y3="-2.2256"
                                 z3="-0.8867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5628"
                                 y3="0.8684"
                                 z3="0.6309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2159"
                                 y3="-3.0766"
                                 z3="-0.4476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0709"
                                 y3="-1.0555"
                                 z3="0.6804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.5218"
                                 y3="-2.6591"
                                 z3="0.2418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.7408"
                                 y3="-1.1116"
                                 z3="-0.7841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.125468 0.000000 1.632560 6.601290 0.000000 1.455025 5.065317 2.508024 0.000000 1.455278 5.307762 2.507650 2.533464 0.000000 5.548522 2.286724 6.853046 4.980065 6.226387 0.000000 7.177588 4.813329 8.449406 7.883091 6.371814 7.099931 0.000000 2.621376 2.829083 3.888412 3.021544 3.166802 3.575021 5.697726 0.000000 3.461230 2.442865 4.804858 4.063445 3.384168 4.081743 4.229944 1.469174 0.000000 1.754481 4.329752 2.554502 2.623711 2.621664 4.830294 6.617570 1.500694 2.570809 0.000000 4.638028 1.409299 6.088422 4.952647 4.524771 3.565674 3.697207 2.463771 1.395610 3.835160 0.000000 3.385243 2.434026 4.632631 3.205306 4.166656 2.354691 6.414948 1.340497 2.421305 2.475708 2.787168 0.000000 3.705148 3.699764 4.832460 4.678511 3.184281 5.481132 3.711638 2.531771 1.401357 2.998985 2.392882 3.722638 0.000000 5.722468 2.386530 7.158540 6.142812 5.319829 4.673251 2.427075 3.767537 2.445055 5.015001 1.396036 4.182246 2.792091 0.000000 5.863382 3.666227 7.165311 6.554798 5.189252 5.929435 1.409631 4.288193 2.820321 5.237820 2.403779 5.040428 2.423568 1.390959 0.000000 4.986223 4.172279 6.115163 5.918839 4.223692 6.263414 2.428939 3.805182 2.434510 4.398455 2.764096 4.854808 1.399496 2.408918 1.393796 0.000000 4.659533 1.386245 6.033322 4.346196 5.207518 1.226008 6.087087 2.473773 2.855817 3.856052 2.439494 1.472619 4.255153 3.676489 4.840155 5.069041 0.000000 2.366835 4.883217 2.766855 3.545482 2.826096 5.673426 6.406509 2.192899 2.776269 1.091304 4.138809 3.351325 2.725899 5.131619 5.096528 4.063857 4.625344 0.000000 2.326180 4.826893 2.651163 2.831808 3.510427 4.860198 7.573643 2.145407 3.445067 1.096518 4.580166 2.625795 4.011517 5.844204 6.183233 5.403008 4.082833 1.759555 0.000000 3.476529 3.393921 4.479937 3.024189 4.554716 2.586231 7.494692 2.114605 3.424416 2.697226 3.872108 1.086020 4.636540 5.266290 6.113359 5.851242 2.179919 3.676007 2.425193 0.000000 3.300156 4.614410 4.135727 4.520330 2.733575 6.165681 4.553693 2.812397 2.182460 2.693125 3.397822 4.136256 1.085410 3.876194 3.384478 2.125786 4.954409 2.125536 3.704839 4.884741 0.000000 6.653574 2.591115 8.137055 6.926827 6.287974 4.763719 2.669193 4.620378 3.422237 5.963194 2.156622 4.794659 3.878809 1.086826 2.158852 3.399702 3.976731 6.151509 6.728442 5.848855 4.963019 0.000000 5.496903 5.259647 6.442334 6.572484 4.568191 7.335561 2.668204 4.678183 3.411005 5.022005 3.851356 5.821169 2.149508 3.398595 2.159985 1.087368 6.132677 4.507919 6.036995 6.773171 2.421953 4.305848 0.000000 7.891808 4.913740 9.239518 8.470886 7.145284 7.162813 1.011355 6.257428 4.818731 7.315457 4.021802 6.807164 4.524989 2.634837 2.106562 3.342085 6.265786 7.194609 8.232381 7.892893 5.443094 2.445037 3.675358 0.000000 7.519772 5.714285 8.677556 8.354006 6.591500 7.996405 1.011306 6.273668 4.814386 7.020994 4.506282 7.124020 4.028417 3.339822 2.106516 2.635593 6.935983 6.680022 8.010169 8.186672 4.689015 3.676185 2.442694 1.750832 0.000000 2.240939 6.890573 0.986126 2.688619 3.389263 6.837744 9.164141 4.179820 5.301238 2.841164 6.540443 4.704948 5.502389 7.709887 7.836140 6.842710 6.146266 3.178049 2.536077 4.331262 4.862540 8.652884 7.236721 9.920553 9.446851 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6163256 0.3210249 0.2266365</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="196">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="196">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="196">0.74094 1.22755 0.97460 1.00742 1.17815 0.31559 1.79843 1.80003 1.80027 0.20833 0.20723 0.20816 0.73161 0.75621 0.75228 0.37611 0.26853 0.38661 1.13230 0.85934 0.94898 0.88447 1.15989 1.05757 1.23676 0.29003 0.20800 0.44579 1.13231 0.85944 0.93748 0.94493 1.07370 1.16477 1.23515 0.31685 0.45330 0.47004 1.13258 0.85899 0.96286 1.01107 1.18393 1.04677 1.16595 0.43582 0.33350 0.39943 1.13260 0.85897 0.96586 1.01687 1.10647 1.08301 1.20066 0.38245 0.35087 0.41948 1.13250 0.85916 0.97694 0.84881 1.28045 1.07000 1.03871 0.41872 0.20442 0.36466 1.15904 0.83141 0.81147 0.76092 0.96540 0.98817 1.19767 0.22367 0.22931 0.53325 1.17435 0.81384 0.75345 0.33728 0.88028 0.93811 0.78832 -0.16388 -0.11663 0.16118 1.17418 0.81384 0.74574 0.43536 0.89359 0.92622 0.85235 -0.11533 -0.16560 0.18465 1.17408 0.81397 0.71630 0.83193 0.92254 0.96114 0.87923 0.22028 0.27383 0.12702 1.17439 0.81374 0.77089 0.33386 0.96850 0.75170 0.83462 -0.04612 0.00905 0.16821 1.17430 0.81397 0.75116 0.58005 0.92325 0.92764 0.79987 0.21814 0.02404 0.23132 1.17434 0.81395 0.75322 0.56993 0.93329 0.92455 0.77220 0.08421 0.06633 0.23933 1.17419 0.81408 0.73847 0.56007 0.91864 0.91875 0.84788 0.24533 0.12002 0.24886 1.17442 0.81404 0.77205 0.29102 0.84459 0.94204 0.78889 -0.08349 -0.29308 0.13958 1.17426 0.81408 0.74269 0.55131 0.90819 0.93075 0.82192 0.16399 0.16651 0.23931 1.17448 0.81397 0.80015 0.20635 0.82167 0.89191 0.78449 0.17760 0.05447 0.15951 0.50415 0.17937 0.50625 0.19022 0.51248 0.22749 0.52004 0.23791 0.51237 0.22170 0.51774 0.24712 0.49606 0.18848 0.49608 0.18945 0.46993 0.13179</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6409 -4.6578 -4.8565</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.2288</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.8904 -126.3325 -107.9431</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.1188 18.2299 1.6338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.8316 -23.6105 -5.2211 -14.1188 18.2299 1.6338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.0642 -61.0282 -8.2576 71.5743 -14.6766 -29.0913 15.9786 16.5918 -19.3401 -3.5380</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2733.4633 -2206.8907 -319.3710 -254.4713 303.9270 -225.4208 -5.0773 14.4218 8.3600 -896.7481 -687.3793 -370.6680 -12.4432 4.9108 0.2713</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.843237"
                                 y3="-1.249492"
                                 z3="0.278335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.420829"
                                 y3="2.139416"
                                 z3="0.112239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.450401"
                                 y3="-1.272165"
                                 z3="-0.679028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.018339"
                                 y3="-0.383793"
                                 z3="1.62684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.269074"
                                 y3="-2.762462"
                                 z3="0.368543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.108938"
                                 y3="4.036482"
                                 z3="0.011055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.318932"
                                 y3="-1.688744"
                                 z3="0.48863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.789799"
                                 y3="0.549456"
                                 z3="-0.697517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.483333"
                                 y3="-0.085103"
                                 z3="-0.416204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.955349"
                                 y3="-0.235139"
                                 z3="-1.189201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.572248"
                                 y3="0.752695"
                                 z3="-0.009591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.942684"
                                 y3="1.922213"
                                 z3="-0.544388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.73697"
                                 y3="-1.488397"
                                 z3="-0.492718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.843348"
                                 y3="0.243572"
                                 z3="0.288442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.073584"
                                 y3="-1.155339"
                                 z3="0.197565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.994607"
                                 y3="-2.016157"
                                 z3="-0.197245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.145611"
                                 y3="2.800044"
                                 z3="-0.137375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.731969"
                                 y3="-1.061572"
                                 z3="-1.879295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.794844"
                                 y3="0.377772"
                                 z3="-1.544522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.898441"
                                 y3="2.416933"
                                 z3="-0.736525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.069817"
                                 y3="-2.178655"
                                 z3="-0.76102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.632372"
                                 y3="0.938054"
                                 z3="0.592442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.160913"
                                 y3="-3.097525"
                                 z3="-0.254249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.089261"
                                 y3="-1.09216"
                                 z3="0.778624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.480977"
                                 y3="-2.69106"
                                 z3="0.440891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.104869"
                                 y3="-1.837575"
                                 z3="-0.177028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.449270 0.000000 1.870838 6.836397 0.000000 1.612005 5.326050 2.856052 0.000000 1.620764 6.140804 2.841932 2.793345 0.000000 6.060388 2.308713 7.031751 5.650616 7.211683 0.000000 7.178707 4.816169 8.856533 7.538830 6.676010 7.122524 0.000000 2.899157 2.840872 4.088845 3.352608 3.780679 3.670035 5.702246 0.000000 3.592249 2.471161 5.081331 4.065089 3.919160 4.160551 4.254670 1.450057 0.000000 1.992717 4.327913 2.749725 3.013657 2.985356 4.893735 6.655426 1.488573 2.562655 0.000000 4.856765 1.400273 6.389093 5.004298 5.220639 3.595130 3.708521 2.468565 1.432822 3.848537 0.000000 3.787967 2.462626 4.746184 3.786851 4.953678 2.425811 6.464576 1.389707 2.465618 2.468895 2.824652 0.000000 3.670079 3.740945 5.195217 4.451406 3.376582 5.583234 3.719360 2.554566 1.428083 3.050299 2.440000 3.802127 0.000000 5.879337 2.376727 7.512140 6.045186 5.931233 4.684027 2.439523 3.776961 2.484799 5.043817 1.401330 4.224391 2.836681 0.000000 5.918122 3.687044 7.575779 6.304731 5.581763 5.981548 1.385688 4.316622 2.869063 5.297174 2.436703 5.113925 2.459103 1.420641 0.000000 4.921249 4.206399 6.505672 5.578667 4.365325 6.342995 2.445426 3.819105 2.461882 4.445015 2.807160 4.925337 1.395524 2.462241 1.435644 0.000000 5.050225 1.457709 6.164382 4.822847 6.085074 1.245855 6.160983 2.500780 2.918197 3.838321 2.498651 1.456239 4.343582 3.740943 4.932572 5.159280 0.000000 2.434255 4.914537 2.979071 3.795670 2.869544 5.740428 6.527927 2.209003 2.828726 1.099600 4.207756 3.362726 2.863640 5.228386 5.235980 4.198559 4.633754 0.000000 2.444001 4.860057 2.492437 3.269170 3.714475 4.923203 7.681798 2.183370 3.497685 1.098484 4.644145 2.610760 4.130689 5.930176 6.310607 5.521314 4.061249 1.820299 0.000000 3.919854 3.437291 4.486117 3.831936 5.308924 2.685403 7.550717 2.172115 3.469242 2.691029 3.917117 1.093224 4.717673 5.315884 6.193116 5.924436 2.164234 3.665192 2.369509 0.000000 3.104104 4.650844 4.474144 4.197283 2.540368 6.265460 4.589418 2.822232 2.192677 2.741500 3.442941 4.198327 1.095147 3.931297 3.441952 2.146182 5.022230 2.293723 3.817718 4.946099 0.000000 6.842334 2.562184 8.475430 6.859243 6.969290 4.727880 2.717023 4.622834 3.461310 5.981075 2.154277 4.815816 3.930470 1.094202 2.202377 3.468897 4.019594 6.235715 6.796296 5.877340 5.025131 0.000000 5.361007 5.301659 6.871816 6.142270 4.486081 7.427990 2.682084 4.712075 3.451838 5.100098 3.902637 5.908829 2.161891 3.452993 2.192986 1.095565 6.233491 4.684060 6.188864 6.864415 2.465218 4.378124 0.000000 7.949816 4.934020 9.652062 8.182569 7.556664 7.189976 1.016571 6.279908 4.863780 7.364330 4.048970 6.871766 4.551456 2.658681 2.098708 3.373866 6.358300 7.320837 8.349661 7.964760 5.492456 2.505786 3.696422 0.000000 7.466502 5.727654 9.112464 7.935344 6.750816 8.034880 1.016452 6.291104 4.848379 7.079197 4.530241 7.188126 4.041734 3.364095 2.097236 2.654194 7.020114 6.829289 8.142308 8.256808 4.734646 3.730089 2.455835 1.743718 0.000000 2.380793 7.647540 1.000011 3.117856 3.032293 7.856444 9.448454 4.958695 5.861430 3.675836 7.163898 5.620921 5.860774 8.229338 8.215404 7.101751 7.005471 3.856987 3.480520 5.356776 5.080269 9.199760 7.374621 10.265925 9.643584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5531381 0.3020066 0.2112169</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= 190 190 190 192 192 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7750 NPrTT= 39723 LenC2= 6859 LenP2D= 22487.</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= 196 RedAO= T EigKep= 3.78D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 191 MxSgAt= 26 MxSgA2= 26.</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">-1213.45605965696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.64339790683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187338249864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.75416422661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110766319789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1212.83684954331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.917314683300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.02200000901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.185150465698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.06795124388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045951234863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09047395785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022522713975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09149706394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001023106093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09167633360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179269652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09171876820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042434600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09172177853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003010339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166411374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057664791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166425914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166426208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166443785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166445101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166445198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166445212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166445211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.09166445210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1214.09166445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.211435943552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.583130574223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.793450250693e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.03901632e+00 -1.83252455e+00 -1.91068292e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866742 0.002093800 -0.068643497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024507829 -0.005646646 0.005229211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067849259 -0.051382858 -0.038577149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056206867 0.129664125 0.088932215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.083166721 -0.116733136 0.067657617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007512730 0.037484708 0.008157286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017690257 0.007500585 -0.003794378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025891820 -0.031804974 -0.010412799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031148965 -0.000456200 -0.009232641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030295174 0.031709717 -0.045233718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014590100 0.014293640 0.007143959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652616 0.026855184 0.002430479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012827955 -0.016014822 -0.000930197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002073112 0.021392039 0.003253906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040346947 -0.013053555 0.008870072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023740553 -0.014509265 -0.009938666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035241586 -0.021587011 -0.011821867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001573289 -0.006212606 0.001906159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335677 0.003064171 -0.000312724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675778 0.005559586 0.000974271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840804 -0.001501249 -0.000010349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001776285 0.005076407 0.001432060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783303 -0.005177647 -0.000178649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004172256 0.000587686 0.001381609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002465009 -0.003339441 0.000318307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006320687 0.002137761 0.001399485</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.129664125</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032585023</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">-1214.18239926694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18305745835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000658191416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18306219279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004734435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18303727149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024921294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18306523770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027966206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18306694249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001704788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317328087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106338382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317350960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317332017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000189422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317352925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317353130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317353142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317353155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317353154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18317353156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1214.18317353</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.209455785005e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470036850045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738718295235e+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=190329261.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136202 IEndB=      136202 NGot=   939524096 MDV=   753017424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017424 LenY=   752978567</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-88.323038 -18.826270 -18.814238 -18.798776 -18.796658 -18.762523 -14.041855 -10.037108 -9.996172 -9.987047 -9.985330 -9.972684 -9.943687 -9.941715 -9.935537 -9.928292 -9.924325 -7.913805 -5.933603 -5.932839 -5.930342 -1.018268 -1.011599 -0.951495 -0.929932 -0.911387 -0.875183 -0.813099 -0.780022 -0.719650 -0.706547 -0.693845 -0.635008 -0.608262 -0.597415 -0.563890 -0.534642 -0.512653 -0.504029 -0.491570 -0.470019 -0.460925 -0.445533 -0.436606 -0.425784 -0.418737 -0.411900 -0.409768 -0.397766 -0.382207 -0.379066 -0.370254 -0.361813 -0.349079 -0.329237 -0.321116 -0.309381 -0.297477 -0.287824 -0.279518 -0.270717 -0.258862 -0.257521 -0.236134 -0.230175 -0.202338 -0.145875 -0.110117 -0.081052 -0.058081 -0.043471 -0.017823 0.005844 0.025966 0.033546 0.036658 0.050302 0.072250 0.082418 0.092357 0.106299 0.108848 0.124941 0.142488 0.146925 0.152884 0.163188 0.176459 0.194665 0.202838 0.214990 0.225385 0.229402 0.247123 0.251087 0.256183 0.274110 0.275337 0.293252 0.300516 0.308359 0.313948 0.328740 0.334582 0.341434 0.353119 0.357339 0.368656 0.374388 0.379832 0.390418 0.396427 0.409263 0.411674 0.423673 0.435330 0.442169 0.447885 0.465843 0.481727 0.494748 0.499489 0.513281 0.528545 0.536540 0.548871 0.576023 0.581346 0.595053 0.600025 0.611378 0.626019 0.638712 0.650667 0.699125 0.710438 0.714251 0.733635 0.739544 0.754595 0.764286 0.778244 0.786609 0.804702 0.814871 0.824816 0.831086 0.847545 0.857171 0.874612 0.886406 0.919099 0.930332 0.952537 0.969561 0.975880 0.993565 0.996158 1.012401 1.104563 1.109946 1.127054 1.146739 1.153325 1.203052 1.241352 1.288234 1.325373 1.338916 1.365649 1.414501 1.440728 1.586726 1.670459 1.734597 5.031110 5.042807 5.052086 7.178316 22.247486 22.439511 22.482382 22.552346 22.558164 22.575832 22.652661 22.693049 22.714848 22.765376 31.460022 41.343403 41.393516 41.426789 41.509829 41.549840 191.387589</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">121.098370 29.114829 29.119452 29.118292 29.118549 29.116776 22.046671 15.956945 15.954624 15.957641 15.953740 15.954763 15.952311 15.953152 15.954120 15.954474 15.953100 18.407283 17.469882 17.475162 17.477795 2.502920 2.597635 2.734564 2.774208 2.880910 1.864546 1.611619 1.616372 1.840159 1.742944 1.746905 2.521212 1.715309 1.675807 1.764064 1.643917 1.375315 1.377094 1.999856 1.534723 1.889156 1.623101 1.977558 1.464047 1.483602 1.443174 1.808326 1.472576 2.229502 2.208265 1.196368 1.839474 1.536341 1.464108 1.640798 2.159490 2.207720 2.315790 1.796829 2.308643 2.332528 1.964235 2.465418 1.716697 1.556139 2.895186 2.593757 2.510946 1.599188 2.103885 2.610032 2.953334 1.876584 1.280900 1.502515 2.490277 1.402810 1.318265 1.479115 1.824513 1.555432 1.591039 1.368773 2.015367 1.652964 1.548495 1.796301 1.395908 1.419984 1.346567 1.362231 1.298707 1.701485 1.495762 1.716813 1.375064 1.375911 1.957824 1.536924 1.578490 1.804822 1.937711 1.558877 1.906485 1.630085 2.328945 1.951813 2.026388 2.159826 1.709645 1.670479 2.088995 2.330005 2.322265 1.877752 1.895067 2.262335 2.544389 2.711040 1.862602 2.360280 2.341840 2.424773 2.546575 2.684906 2.462056 2.725956 2.537981 2.483561 3.000117 2.741051 2.566549 2.514154 2.634406 2.530583 2.275745 2.540857 2.506687 2.659022 2.384785 2.682335 2.549602 2.634237 2.776495 2.747929 2.779323 2.793314 2.662578 2.747237 3.021162 2.808471 2.564326 3.013845 3.023053 2.977586 2.912826 3.009860 2.865869 2.833871 2.945745 2.672341 3.011900 2.882153 3.075315 3.112941 3.152342 4.117856 3.025790 3.924296 4.114045 3.142411 4.547667 5.181413 5.401711 13.813126 13.870945 13.867011 29.636180 57.409786 57.406418 57.407033 57.406645 57.399831 57.394585 57.401657 57.400242 57.395454 57.382329 80.071096 105.860611 105.855243 105.854231 105.846496 105.840808 495.157896</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.209455785005D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4252.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T17:48:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">1.261955 -0.223126 -0.587959 -0.530900 -0.517223 -0.194364 -0.700305 0.433712 0.255006 -0.920332 0.221179 -0.443733 -0.331337 -0.586301 0.609950 -0.513010 0.115404 0.316488 0.303535 0.260034 0.242049 0.265931 0.235135 0.315462 0.314468 0.398280</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.76252 -14.04185 -10.03711 -9.99617 -9.98705 -9.98533 -9.97268 -9.94369 -9.94172 -9.93554 -9.92829 -9.92432 -7.91380 -5.93360 -5.93284 -5.93034 -1.01827 -1.01160 -0.95150 -0.92993 -0.91139 -0.87518 -0.81310 -0.78002 -0.71965 -0.70655 -0.69384 -0.63501 -0.60826 -0.59742 -0.56389 -0.53464 -0.51265 -0.50403 -0.49157 -0.47002 -0.46093 -0.44553 -0.43661 -0.42578 -0.41874 -0.41190 -0.40977 -0.39777 -0.38221 -0.37907 -0.37025 -0.36181 -0.34908 -0.32924 -0.32112 -0.30938 -0.29748 -0.28782 -0.27952 -0.27072 -0.25886 -0.25752 -0.23613 -0.23018 -0.20234</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">0.74113 1.22725 0.97870 1.00512 1.17793 0.53146 1.79552 1.79667 1.79651 0.21060 0.20840 0.20910 0.66281 0.70297 0.69301 0.51612 0.31967 0.38622 1.13239 0.85925 0.95324 0.90196 1.15054 1.04126 1.22851 0.32975 0.20216 0.45266 1.13263 0.85924 0.96243 0.95892 0.97563 1.24403 1.12285 0.33118 0.51312 0.47591 1.13290 0.85883 0.98710 1.01423 1.17955 1.11408 0.95546 0.47794 0.42954 0.34076 1.13288 0.85887 0.98300 1.01422 1.12638 0.87789 1.25086 0.45472 0.31557 0.49897 1.13255 0.85911 0.98065 0.85685 1.27937 1.04878 1.03993 0.42326 0.20537 0.36867 1.15903 0.83139 0.81353 0.75919 0.97788 0.98672 1.18936 0.21921 0.22875 0.51981 1.17439 0.81392 0.75753 0.35538 0.88434 0.92506 0.77919 -0.21819 -0.13924 0.15975 1.17421 0.81387 0.74226 0.47804 0.88831 0.91523 0.84766 -0.12646 -0.17462 0.19929 1.17439 0.81392 0.72600 0.88376 0.91345 0.91718 0.79362 0.16679 0.26572 0.15351 1.17444 0.81376 0.77279 0.34863 0.95934 0.75887 0.81479 -0.03866 0.00173 0.17004 1.17433 0.81403 0.75061 0.58513 0.91817 0.91551 0.79529 0.21632 0.03692 0.24799 1.17437 0.81396 0.75204 0.58369 0.93421 0.91821 0.76262 0.12641 0.05525 0.23554 1.17422 0.81412 0.73703 0.57354 0.91363 0.90536 0.84772 0.23962 0.11072 0.25738 1.17446 0.81408 0.77163 0.31939 0.84402 0.93456 0.77155 -0.08171 -0.26748 0.15168 1.17430 0.81411 0.74321 0.56024 0.89673 0.92466 0.81599 0.14954 0.15516 0.24657 1.17460 0.81393 0.80058 0.23999 0.80501 0.87446 0.77446 0.17949 0.04552 0.16586 0.50355 0.18773 0.50267 0.17715 0.50841 0.23366 0.51253 0.22003 0.50858 0.22844 0.51356 0.25509 0.49281 0.18471 0.49310 0.18631 0.47339 0.14373</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">1.040809 -0.251722 -0.575940 -0.490406 -0.513370 -0.194539 -0.684870 0.507863 0.242216 -0.808348 0.224276 -0.454292 -0.356302 -0.573338 0.567823 -0.480511 0.126101 0.308720 0.320181 0.257930 0.267447 0.262980 0.231343 0.322475 0.320589 0.382886</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.38012720e+00 -2.15875884e+00 -9.83086058e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5079 -5.4870 -2.4988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9754</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.2480 -123.5347 -110.6996</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.8613 10.1959 -0.7517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.2461 -21.0406 -8.2055 -11.8613 10.1959 -0.7517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">144.6161 -64.9842 5.5455 39.1023 -59.4278 30.4903 28.9943 20.1938 -3.3544 -0.7195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2736.9689 -2524.9106 -366.9487 -138.8359 50.1447 -325.0412 39.3583 -30.6110 49.4182 -791.0385 -770.0055 -412.0094 -45.5892 -3.8048 -49.4725</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">-1214.1831735</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.937E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.313E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">21.7437284,-15.6431534,-6.100575,-8.8186145,7.5803687,-0.5588847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N1O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3801272 -2.1587588 -0.9830861</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.84323717"
                        y3="-1.24949231"
                        z3="0.27833508">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000225357 -0.000010898 -0.000066153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008652 0.000019801 -0.000000596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000141090 0.000036507 0.000135301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020762 0.000011694 -0.000057677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041793 -0.000085592 0.000027416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003871 0.000033668 0.000007923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026882 0.000005737 -0.000004537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021600 0.000024018 0.000007112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000051516 -0.000032506 -0.000018401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000073762 0.000090376 -0.000052665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000040532 -0.000016923 0.000010390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024842 -0.000028046 -0.000014108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010841 0.000016189 0.000018567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017835 0.000027509 0.000003393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034071 -0.000035823 -0.000005050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019355 -0.000001328 -0.000007781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023279 -0.000042413 0.000008031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000020410 0.000009095 -0.000016169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017431 -0.000006672 0.000009097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007810 0.000010736 0.000013997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004835 -0.000003561 -0.000005183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001439 -0.000005022 0.000002636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001568 -0.000001961 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001761 -0.000007778 0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002945 -0.000006461 0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006167 -0.000000346 0.000004164</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.42082878"
                        y3="2.13941613"
                        z3="0.11223944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.45040115"
                        y3="-1.27216485"
                        z3="-0.67902797"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01833895"
                        y3="-0.38379318"
                        z3="1.62683966"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.26907386"
                        y3="-2.76246172"
                        z3="0.36854265"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.10893793"
                        y3="4.03648209"
                        z3="0.01105459"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.31893218"
                        y3="-1.68874415"
                        z3="0.48863042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78979869"
                        y3="0.54945568"
                        z3="-0.69751662"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48333264"
                        y3="-0.0851033"
                        z3="-0.41620416"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95534891"
                        y3="-0.23513886"
                        z3="-1.18920078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57224794"
                        y3="0.75269547"
                        z3="-0.00959062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9426836"
                        y3="1.92221306"
                        z3="-0.54438755"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73696975"
                        y3="-1.48839725"
                        z3="-0.49271819"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.84334842"
                        y3="0.24357248"
                        z3="0.28844171"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07358436"
                        y3="-1.15533876"
                        z3="0.19756501"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99460736"
                        y3="-2.01615743"
                        z3="-0.19724493"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.14561149"
                        y3="2.80004395"
                        z3="-0.13737507"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.73196936"
                        y3="-1.06157211"
                        z3="-1.87929507"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7948445"
                        y3="0.37777227"
                        z3="-1.54452246"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89844144"
                        y3="2.41693298"
                        z3="-0.73652524"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.06981734"
                        y3="-2.17865542"
                        z3="-0.76102025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.63237161"
                        y3="0.93805428"
                        z3="0.59244242"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.16091348"
                        y3="-3.09752451"
                        z3="-0.25424857"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08926136"
                        y3="-1.09215999"
                        z3="0.77862355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48097686"
                        y3="-2.69105972"
                        z3="0.44089067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10486918"
                        y3="-1.83757487"
                        z3="-0.17702774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149371</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9NO5S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.84324"
                        y3="-1.24949"
                        z3="0.27834"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.42083"
                        y3="2.13942"
                        z3="0.11224"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.4504"
                        y3="-1.27217"
                        z3="-0.67903"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01834"
                        y3="-0.38379"
                        z3="1.62684"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.26907"
                        y3="-2.76246"
                        z3="0.36854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.10894"
                        y3="4.03648"
                        z3="0.01106"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.31893"
                        y3="-1.68874"
                        z3="0.48863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7898"
                        y3="0.54946"
                        z3="-0.69752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.48333"
                        y3="-0.0851"
                        z3="-0.4162"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95535"
                        y3="-0.23514"
                        z3="-1.1892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.57225"
                        y3="0.7527"
                        z3="-0.00959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.94268"
                        y3="1.92221"
                        z3="-0.54439"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.73697"
                        y3="-1.4884"
                        z3="-0.49272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.84335"
                        y3="0.24357"
                        z3="0.28844"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.07358"
                        y3="-1.15534"
                        z3="0.19757"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99461"
                        y3="-2.01616"
                        z3="-0.19725"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.14561"
                        y3="2.80004"
                        z3="-0.13738"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.73197"
                        y3="-1.06157"
                        z3="-1.8793"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.79484"
                        y3="0.37777"
                        z3="-1.54452"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.89844"
                        y3="2.41693"
                        z3="-0.73653"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.06982"
                        y3="-2.17866"
                        z3="-0.76102"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.63237"
                        y3="0.93805"
                        z3="0.59244"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.16091"
                        y3="-3.09753"
                        z3="-0.25425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.08926"
                        y3="-1.09216"
                        z3="0.77862"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.48098"
                        y3="-2.69106"
                        z3="0.44089"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.10487"
                        y3="-1.83758"
                        z3="-0.17703"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</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/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3954.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=000149371-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">000149371</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000245 0.000057 0.136909 0.033719</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.038286e-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">1307.6796105896</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.843237"
                                 y3="-1.249492"
                                 z3="0.278335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.420829"
                                 y3="2.139416"
                                 z3="0.112239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.450401"
                                 y3="-1.272165"
                                 z3="-0.679028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.018339"
                                 y3="-0.383793"
                                 z3="1.62684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.269074"
                                 y3="-2.762462"
                                 z3="0.368543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.108938"
                                 y3="4.036482"
                                 z3="0.011055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.318932"
                                 y3="-1.688744"
                                 z3="0.48863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.789799"
                                 y3="0.549456"
                                 z3="-0.697517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.483333"
                                 y3="-0.085103"
                                 z3="-0.416204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.955349"
                                 y3="-0.235139"
                                 z3="-1.189201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.572248"
                                 y3="0.752695"
                                 z3="-0.009591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.942684"
                                 y3="1.922213"
                                 z3="-0.544388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.73697"
                                 y3="-1.488397"
                                 z3="-0.492718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.843348"
                                 y3="0.243572"
                                 z3="0.288442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.073584"
                                 y3="-1.155339"
                                 z3="0.197565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.994607"
                                 y3="-2.016157"
                                 z3="-0.197245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.145611"
                                 y3="2.800044"
                                 z3="-0.137375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.731969"
                                 y3="-1.061572"
                                 z3="-1.879295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.794844"
                                 y3="0.377772"
                                 z3="-1.544522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.898441"
                                 y3="2.416933"
                                 z3="-0.736525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.069817"
                                 y3="-2.178655"
                                 z3="-0.76102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.632372"
                                 y3="0.938054"
                                 z3="0.592442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.160913"
                                 y3="-3.097525"
                                 z3="-0.254249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.089261"
                                 y3="-1.09216"
                                 z3="0.778624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.480977"
                                 y3="-2.69106"
                                 z3="0.440891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.104869"
                                 y3="-1.837575"
                                 z3="-0.177028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.449270 0.000000 1.870838 6.836397 0.000000 1.612005 5.326050 2.856052 0.000000 1.620765 6.140805 2.841932 2.793345 0.000000 6.060388 2.308713 7.031751 5.650615 7.211683 0.000000 7.178707 4.816169 8.856532 7.538830 6.676010 7.122523 0.000000 2.899157 2.840872 4.088845 3.352608 3.780680 3.670034 5.702247 0.000000 3.592249 2.471161 5.081331 4.065089 3.919161 4.160551 4.254669 1.450058 0.000000 1.992716 4.327914 2.749724 3.013658 2.985356 4.893735 6.655425 1.488573 2.562656 0.000000 4.856765 1.400273 6.389093 5.004298 5.220639 3.595130 3.708520 2.468565 1.432821 3.848537 0.000000 3.787966 2.462627 4.746183 3.786851 4.953679 2.425811 6.464576 1.389706 2.465618 2.468895 2.824653 0.000000 3.670079 3.740944 5.195218 4.451407 3.376583 5.583234 3.719359 2.554567 1.428083 3.050299 2.439999 3.802127 0.000000 5.879336 2.376727 7.512139 6.045186 5.931232 4.684027 2.439522 3.776961 2.484799 5.043817 1.401330 4.224391 2.836680 0.000000 5.918121 3.687044 7.575778 6.304731 5.581762 5.981548 1.385688 4.316622 2.869062 5.297174 2.436702 5.113925 2.459102 1.420640 0.000000 4.921248 4.206399 6.505672 5.578667 4.365325 6.342994 2.445426 3.819104 2.461882 4.445015 2.807159 4.925337 1.395523 2.462241 1.435644 0.000000 5.050225 1.457710 6.164382 4.822847 6.085074 1.245855 6.160983 2.500779 2.918197 3.838321 2.498652 1.456239 4.343582 3.740943 4.932572 5.159279 0.000000 2.434255 4.914536 2.979071 3.795671 2.869544 5.740428 6.527926 2.209003 2.828726 1.099600 4.207756 3.362725 2.863640 5.228385 5.235979 4.198558 4.633753 0.000000 2.444000 4.860056 2.492437 3.269169 3.714475 4.923203 7.681797 2.183369 3.497685 1.098483 4.644144 2.610759 4.130689 5.930175 6.310606 5.521313 4.061249 1.820299 0.000000 3.919854 3.437291 4.486117 3.831936 5.308924 2.685402 7.550716 2.172114 3.469242 2.691030 3.917117 1.093223 4.717673 5.315884 6.193116 5.924435 2.164233 3.665192 2.369509 0.000000 3.104104 4.650843 4.474144 4.197283 2.540369 6.265459 4.589418 2.822233 2.192677 2.741500 3.442940 4.198326 1.095147 3.931296 3.441952 2.146181 5.022229 2.293722 3.817717 4.946099 0.000000 6.842334 2.562184 8.475431 6.859243 6.969291 4.727881 2.717022 4.622835 3.461310 5.981075 2.154278 4.815817 3.930469 1.094203 2.202377 3.468896 4.019595 6.235715 6.796296 5.877340 5.025131 0.000000 5.361006 5.301659 6.871816 6.142271 4.486081 7.427991 2.682085 4.712076 3.451839 5.100098 3.902637 5.908829 2.161891 3.452993 2.192987 1.095566 6.233492 4.684059 6.188863 6.864415 2.465217 4.378125 0.000000 7.949816 4.934019 9.652062 8.182569 7.556664 7.189976 1.016571 6.279908 4.863779 7.364330 4.048969 6.871766 4.551456 2.658681 2.098708 3.373866 6.358300 7.320837 8.349660 7.964759 5.492455 2.505785 3.696422 0.000000 7.466502 5.727654 9.112464 7.935345 6.750816 8.034881 1.016452 6.291105 4.848379 7.079198 4.530241 7.188126 4.041734 3.364095 2.097237 2.654194 7.020115 6.829289 8.142307 8.256808 4.734646 3.730089 2.455836 1.743719 0.000000 2.380793 7.647540 1.000010 3.117857 3.032292 7.856443 9.448454 4.958695 5.861430 3.675836 7.163897 5.620920 5.860774 8.229337 8.215404 7.101750 7.005471 3.856987 3.480520 5.356777 5.080269 9.199760 7.374620 10.265924 9.643584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9NO5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.728124"
                                 y3="-0.674669"
                                 z3="0.327736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.045749"
                                 y3="1.950017"
                                 z3="0.202417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.336974"
                                 y3="-0.371352"
                                 z3="-0.5776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.722672"
                                 y3="0.130061"
                                 z3="1.724497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.418015"
                                 y3="-2.265474"
                                 z3="0.320441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.074014"
                                 y3="4.043886"
                                 z3="0.242405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.257617"
                                 y3="-2.327389"
                                 z3="0.285586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.421068"
                                 y3="0.804528"
                                 z3="-0.618085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.731498"
                                 y3="-0.050713"
                                 z3="-0.411148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.714017"
                                 y3="0.257103"
                                 z3="-1.11251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.95608"
                                 y3="0.566834"
                                 z3="0.003594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.33451"
                                 y3="2.172437"
                                 z3="-0.388704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.740734"
                                 y3="-1.470028"
                                 z3="-0.568874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.128377"
                                 y3="-0.165583"
                                 z3="0.233832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.114981"
                                 y3="-1.57582"
                                 z3="0.062747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.896538"
                                 y3="-2.218367"
                                 z3="-0.341734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.896285"
                                 y3="2.829459"
                                 z3="0.028547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.650295"
                                 y3="-0.554575"
                                 z3="-1.85159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.444753"
                                 y3="1.022078"
                                 z3="-1.408318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.196201"
                                 y3="2.831449"
                                 z3="-0.524084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.177658"
                                 y3="-1.997863"
                                 z3="-0.84689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.030799"
                                 y3="0.367376"
                                 z3="0.548267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.874988"
                                 y3="-3.307275"
                                 z3="-0.460391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.124638"
                                 y3="-1.886813"
                                 z3="0.58153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.245537"
                                 y3="-3.338316"
                                 z3="0.180438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.066591"
                                 y3="-0.845838"
                                 z3="-0.085114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17569999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5531381 0.3020066 0.2112169</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= 7750 NPrTT= 39723 LenC2= 6859 LenP2D= 22487.</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= 196 RedAO= T EigKep= 3.78D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 190 190 190 190 191 MxSgAt= 26 MxSgA2= 26.</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">-1213.50293280973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.60122161129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098288801567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.95529651721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.645925094082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.59558310723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.640286590022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1212.94736161266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.648221494576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.16226606246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.214904449806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.17179447184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009528409377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18179432244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009999850594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18295045809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001156135650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18300877420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058316113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18309137840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082604200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18310310539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011726996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18311454140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011436006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18312383335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009291952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316945566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045622308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316905755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000398109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316961487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000557314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316972318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316979759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316980529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316980621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316980634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316980634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1214.18316980636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1214.18316981</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.209455623981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470036607273e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.738718202895e+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=190329581.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136522 IEndB=      136522 NGot=   939524096 MDV=   753017104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017104 LenY=   752978247</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=  19306 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523636 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=190200977.</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= 19306 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.06D-14 1.23D-09 XBig12= 1.21D+03 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.06D-14 1.23D-09 XBig12= 3.65D+02 2.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.06D-14 1.23D-09 XBig12= 2.93D+00 2.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.06D-14 1.23D-09 XBig12= 2.84D-03 4.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.06D-14 1.23D-09 XBig12= 8.40D-07 7.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.06D-14 1.23D-09 XBig12= 1.18D-10 1.06D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.23D-09 XBig12= 1.86D-14 1.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 181.59 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">226.858 -29.688 226.614 14.142 3.113 91.310</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">441.573 -120.314 688.624 52.878 25.967 208.199</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">PT1511.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T17:55:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-88.32304 -18.82628 -18.81424 -18.79878 -18.79665 -18.76252 -14.04185 -10.03711 -9.99618 -9.98704 -9.98534 -9.97269 -9.94369 -9.94172 -9.93553 -9.92829 -9.92432 -7.91381 -5.93361 -5.93284 -5.93035 -1.01827 -1.01160 -0.95150 -0.92993 -0.91139 -0.87518 -0.81310 -0.78002 -0.71965 -0.70655 -0.69384 -0.63501 -0.60826 -0.59741 -0.56389 -0.53464 -0.51265 -0.50403 -0.49157 -0.47002 -0.46093 -0.44553 -0.43661 -0.42578 -0.41874 -0.41190 -0.40977 -0.39777 -0.38221 -0.37907 -0.37025 -0.36181 -0.34908 -0.32924 -0.32112 -0.30939 -0.29748 -0.28782 -0.27952 -0.27072 -0.25886 -0.25752 -0.23613 -0.23017 -0.20234</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.14588 -0.11012 -0.08107 -0.05808 -0.04347 -0.01783 0.00585 0.02596 0.03354 0.03666 0.05029 0.07225 0.08242 0.09235 0.10630 0.10884 0.12493 0.14249 0.14691 0.15288 0.16319 0.17646 0.19466 0.20283 0.21497 0.22534 0.22938 0.24709 0.25104 0.25617 0.27408 0.27530 0.29326 0.30052 0.30833 0.31395 0.32874 0.33460 0.34141 0.35313 0.35728 0.36864 0.37436 0.37985 0.39039 0.39644 0.40925 0.41167 0.42365 0.43532 0.44215 0.44787 0.46583 0.48175 0.49473 0.49950 0.51328 0.52853 0.53655 0.54888 0.57604 0.58134 0.59505 0.60004 0.61138 0.62600 0.63872 0.65067 0.69913 0.71044 0.71424 0.73363 0.73955 0.75459 0.76429 0.77824 0.78662 0.80472 0.81486 0.82481 0.83107 0.84754 0.85716 0.87459 0.88639 0.91910 0.93033 0.95253 0.96952 0.97586 0.99354 0.99614 1.01231 1.10456 1.10994 1.12705 1.14671 1.15332 1.20295 1.24136 1.28822 1.32537 1.33892 1.36566 1.41451 1.44074 1.58673 1.67049 1.73464 5.03111 5.04279 5.05206 7.17831 22.24748 22.43951 22.48238 22.55234 22.55817 22.57583 22.65266 22.69305 22.71485 22.76537 31.46003 41.34340 41.39352 41.42679 41.50982 41.54984 191.38758</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O O N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">1.040857 -0.251639 -0.575956 -0.490399 -0.513376 -0.194529 -0.684934 0.507667 0.242544 -0.808427 0.223913 -0.454187 -0.356154 -0.573388 0.567949 -0.480591 0.126085 0.308752 0.320213 0.257899 0.267410 0.262945 0.231386 0.322475 0.320593 0.382891</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">1.040857 -0.251639 -0.193065 -0.490399 -0.513376 -0.194529 -0.041866 0.507667 0.242544 -0.179462 0.223913 -0.196288 -0.088744 -0.310443 0.567949 -0.249205 0.126085</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">9.69678488e-01 -2.30114093e+00 -1.13808119e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.26858328e+02 -2.96882403e+01 2.26614276e+02 1.41419061e+01 3.11340985e+00 9.13102897e+01</array>
                  </module>
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               <property>
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                  <atom elementType="H"
                        id="a22"
                        x3="3.632372"
                        y3="0.938054"
                        z3="0.592442"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.160913"
                        y3="-3.097525"
                        z3="-0.254249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.089261"
                        y3="-1.09216"
                        z3="0.778624"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.480977"
                        y3="-2.69106"
                        z3="0.440891"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.104869"
                        y3="-1.837575"
                        z3="-0.177028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17569999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO5S/c11-7-1-2-8-6(5-17(13,14)15)3-10(12)16-9(8)4-7/h1-4,13H,5,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,14,10,8,15,9,11,17,7,6,3,4,5,2,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.1,14.1,15.1/rA:26SOOO1O1O1NC3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;s1;;;;s8;s1s8;s2s9;s8;s9;s11;s7s14;s13s15;s2s6s12;s10;s10;s12;s13;s14;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
