<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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="1.7702"
                        y3="-1.0492"
                        z3="-0.0890"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.0367"
                        y3="1.8718"
                        z3="-0.0169"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4051"
                        y3="-0.7486"
                        z3="1.3864"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.6363"
                        y3="-2.4926"
                        z3="-0.2095"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.5241"
                        y3="-0.2872"
                        z3="-1.0708"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.3469"
                        y3="-1.5521"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1618"
                        y3="-0.3628"
                        z3="-0.0418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0259"
                        y3="1.0190"
                        z3="-0.0110"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9410"
                        y3="-1.2168"
                        z3="-0.0349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2317"
                        y3="-0.6889"
                        z3="0.0025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3165"
                        y3="1.5468"
                        z3="0.0263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4194"
                        y3="0.6929"
                        z3="0.0330"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.7472"
                        y3="3.2678"
                        z3="0.0162"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8157"
                        y3="-2.2961"
                        z3="-0.0559"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.5413"
                        y3="2.6074"
                        z3="0.0516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4207"
                        y3="1.1153"
                        z3="0.0623"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2827"
                        y3="-1.1696"
                        z3="0.0360"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.2121"
                        y3="-2.5541"
                        z3="-0.0133"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2390"
                        y3="3.5536"
                        z3="0.9435"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2007"
                        y3="3.5889"
                        z3="-0.8772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.7069"
                        y3="3.7951"
                        z3="0.0062"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9279"
                        y3="-1.1614"
                        z3="2.1443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 9 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</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/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;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-27880.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=000080945.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 16 16 14 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="22">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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="22">0 0 0 0 0 2 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="22">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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 4 5 7 8 13 22 10 17 18 8 9 11 10 14 12 12 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.6341 1.4546 1.4536 1.7494 1.3625 1.4261 0.9862 1.4103 1.0113 1.0113 1.3948 1.3948 1.3949 1.395 1.0868 1.3948 1.3948 1.0845 1.0871 1.0954 1.0954 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 3 3 4 4 5 8 1 10 10 17 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 5 7 5 7 7 13 22 17 18 18 8 9 9 7 11 11 10 14 14 9 12 12 12 15 15 11 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">107.0437 108.1733 105.1106 120.7953 107.8754 106.8212 117.0187 115.3967 120.024 120.0627 119.9133 120.8654 119.132 120.0027 120.9985 119.0043 119.9972 119.9978 121.1186 118.8834 120.0108 119.9899 119.9993 120.0057 124.2282 115.7661 119.9974 120.6269 119.3757 111.6691 111.6721 107.0523 112.4883 106.7798 106.7759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 5 7 3 3 4 4 5 5 13 13 8 8 8 17 17 18 18 1 1 9 9 1 1 8 8 2 2 7 7 7 7 14 14 6 6 9 9 8 8 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 3 3 7 7 7 7 7 7 8 8 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">22 22 22 8 9 8 9 8 9 7 11 19 20 21 9 12 9 12 2 11 2 11 10 14 10 14 12 15 12 15 6 12 6 12 11 16 11 16 10 16 10 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-52.8195 175.5566 61.7203 69.9856 -110.0014 -176.0554 3.9576 -44.7944 135.2186 179.9943 0.005 63.4598 -63.4657 179.9985 -179.96 0.041 -0.0475 179.9535 0.0048 179.994 179.9918 -0.0191 -179.9983 0.1475 0.0145 -179.8397 179.9988 -0.0086 0.0094 -179.998 -179.9993 -0.0003 -0.1418 179.8572 179.9896 0.0014 -0.0094 -179.9976 0.0048 179.9932 -179.9884 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 25499 LenC2= 4699 LenP2D= 15811.</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= 156 RedAO= T EigKep= 3.71D-04 NBF= 156</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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 37 out of a maximum of 109</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="60">0.00258 0.00346 0.01042 0.01360 0.01552 0.01577 0.01776 0.01964 0.02096 0.02156 0.02157 0.02160 0.02194 0.02208 0.03207 0.08638 0.10067 0.10217 0.10751 0.12610 0.14797 0.15421 0.15904 0.15997 0.16000 0.16024 0.16056 0.16092 0.16266 0.17458 0.19733 0.21743 0.22711 0.23628 0.24081 0.25001 0.26246 0.27406 0.29848 0.34200 0.34214 0.34481 0.35196 0.35295 0.35603 0.37780 0.41657 0.42741 0.44321 0.44612 0.45759 0.45771 0.46580 0.46826 0.47524 0.48327 0.52046 0.55337 0.64002 0.89657</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.24186274D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00056769 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">3.48003 3.04623 3.05172 3.56509 2.66328 2.77459 1.90838 2.63210 1.91900 1.91929 2.66676 2.64026 2.67048 2.69417 2.07099 2.69257 2.66414 2.06751 2.07134 2.09073 2.08882 2.07742 1.85185 1.91051 1.75010 2.10180 1.88484 1.93076 2.05589 1.80314 2.11045 2.11024 2.06245 2.08210 2.04095 2.15985 2.04300 2.19330 2.04595 2.07552 2.08381 2.12381 2.10394 2.11831 2.06093 2.10125 2.10103 2.08088 2.12252 2.08330 2.07729 1.93647 1.92921 1.83642 1.92534 1.91712 1.91743 -2.92708 1.06308 -0.96748 0.90544 -2.26124 2.83942 -0.32726 -1.10991 2.00660 2.92758 -0.26209 1.19779 -0.94392 -3.01297 -3.14093 -0.00442 0.01017 -3.13650 -0.09468 3.09084 3.07381 -0.02386 -3.09642 0.05542 0.01886 -3.11248 -3.08761 0.04701 0.00583 3.14046 3.14082 0.00414 -0.01127 3.13525 3.12513 -0.00293 -0.02142 3.13370 0.01645 -3.13863 -3.11825 0.00986</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">-0.00003 0.00008 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="99">0.00003 0.00008 0.00003 -0.00019 -0.00011 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00009 0.00004 0.00001 -0.00003 0.00004 0.00004 -0.00008 -0.00001 -0.00002 0.00003 0.00002 0.00006 -0.00008 -0.00007 0.00007 0.00001 0.00008 -0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00006 -0.00008 0.00003 -0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00003 -0.00002 -0.00007 0.00008 -0.00004 -0.00002 -0.00005 0.00006 0.00015 0.00010 0.00019 0.00013 0.00022 -0.00088 -0.00091 -0.00020 -0.00017 -0.00026 -0.00093 -0.00105 0.00040 0.00029 -0.00006 -0.00004 -0.00015 -0.00013 -0.00007 -0.00009 0.00002 0.00000 0.00010 0.00036 0.00008 0.00034 0.00003 0.00014 0.00005 0.00016 -0.00009 -0.00016 -0.00020 -0.00027 0.00009 0.00016 -0.00017 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">-0.00010 0.00006 -0.00002 -0.00010 0.00005 0.00001 0.00003 0.00002 0.00000 0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00011 -0.00002 0.00002 0.00004 -0.00011 0.00004 0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00001 0.00002 -0.00005 0.00004 0.00010 0.00006 0.00006 0.00003 0.00003 -0.00001 -0.00016 -0.00028 0.00004 0.00001 0.00004 -0.00059 -0.00066 0.00013 0.00005 -0.00017 -0.00005 -0.00013 -0.00002 0.00008 0.00003 0.00004 -0.00001 0.00014 0.00002 0.00001 -0.00010 -0.00014 -0.00006 -0.00009 -0.00001 0.00014 0.00011 0.00006 0.00003 -0.00004 -0.00001 0.00008 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00007 0.00014 0.00001 -0.00029 -0.00006 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00007 0.00008 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00005 0.00001 -0.00002 0.00005 -0.00002 0.00002 -0.00007 0.00000 0.00002 -0.00007 0.00008 -0.00002 -0.00007 -0.00001 0.00016 0.00021 0.00017 0.00022 0.00016 0.00021 -0.00104 -0.00119 -0.00016 -0.00016 -0.00022 -0.00152 -0.00171 0.00053 0.00034 -0.00023 -0.00009 -0.00028 -0.00015 0.00001 -0.00006 0.00006 0.00000 0.00024 0.00038 0.00009 0.00023 -0.00010 0.00008 -0.00004 0.00015 0.00005 -0.00005 -0.00014 -0.00024 0.00005 0.00015 -0.00009 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">3.47997 3.04636 3.05173 3.56480 2.66322 2.77463 1.90839 2.63208 1.91900 1.91929 2.66682 2.64026 2.67045 2.69416 2.07100 2.69259 2.66413 2.06751 2.07134 2.09074 2.08880 2.07741 1.85184 1.91054 1.75012 2.10183 1.88485 1.93069 2.05597 1.80313 2.11045 2.11022 2.06246 2.08211 2.04100 2.15978 2.04298 2.19331 2.04595 2.07559 2.08378 2.12377 2.10393 2.11834 2.06091 2.10129 2.10098 2.08089 2.12249 2.08335 2.07727 1.93650 1.92915 1.83642 1.92537 1.91706 1.91752 -2.92710 1.06301 -0.96748 0.90560 -2.26103 2.83958 -0.32705 -1.10975 2.00680 2.92654 -0.26328 1.19764 -0.94408 -3.01319 3.14074 -0.00613 0.01070 -3.13617 -0.09491 3.09075 3.07353 -0.02401 -3.09641 0.05537 0.01892 -3.11248 -3.08737 0.04740 0.00592 3.14069 3.14072 0.00423 -0.01131 3.13539 3.12518 -0.00298 -0.02156 3.13346 0.01650 -3.13847 -3.11834 0.00987</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">0.000076 0.000011 0.002206 0.000568</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">-3.635588e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 1 2 2 3 6 6 6 7 7 8 9 9 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">3 4 5 7 8 13 22 10 17 18 8 9 11 10 14 12 12 15 16 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.8416 1.612 1.6149 1.8866 1.4093 1.4682 1.0099 1.3928 1.0155 1.0156 1.4112 1.3972 1.4132 1.4257 1.0959 1.4248 1.4098 1.0941 1.0961 1.1064 1.1054 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">3 3 3 4 4 5 8 1 10 10 17 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 10 10 11 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 5 7 5 7 7 13 22 17 18 18 8 9 9 7 11 11 10 14 14 9 12 12 12 15 15 11 16 16 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">106.1031 109.4644 100.2733 120.4244 107.9931 110.6243 117.7939 103.3123 120.9201 120.908 118.1698 119.2953 116.9376 123.7502 117.0553 125.6667 117.224 118.9188 119.3934 121.6851 120.5468 121.3701 118.0824 120.3927 120.3803 119.2258 121.6112 119.3645 119.0199 110.9518 110.5359 105.2189 110.3141 109.8431 109.8609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">4 5 7 3 3 4 4 5 5 13 13 8 8 8 17 17 18 18 1 1 9 9 1 1 8 8 2 2 7 7 7 7 14 14 6 6 9 9 8 8 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 3 7 7 7 7 7 7 8 8 13 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">22 22 22 8 9 8 9 8 9 7 11 19 20 21 9 12 9 12 2 11 2 11 10 14 10 14 12 15 12 15 6 12 6 12 11 16 11 16 10 16 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-167.7091 60.9101 -55.4323 51.8779 -129.5594 162.6866 -18.7508 -63.5932 114.9694 167.7382 -15.0165 68.6284 -54.0828 -172.6302 180.0379 -0.2533 0.5828 -179.7085 -5.4247 177.0919 176.1164 -1.3669 -177.4116 3.1755 1.0808 -178.3321 -176.907 2.6938 0.3341 179.9349 179.9556 0.2374 -0.6455 179.6364 179.0569 -0.1679 -1.2274 179.5479 0.9427 -179.83 -178.6627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.7702"
                                 y3="-1.0492"
                                 z3="-0.0890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.0367"
                                 y3="1.8718"
                                 z3="-0.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4051"
                                 y3="-0.7486"
                                 z3="1.3864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.6363"
                                 y3="-2.4926"
                                 z3="-0.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.5241"
                                 y3="-0.2872"
                                 z3="-1.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.3469"
                                 y3="-1.5521"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1618"
                                 y3="-0.3628"
                                 z3="-0.0418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0259"
                                 y3="1.0190"
                                 z3="-0.0110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9410"
                                 y3="-1.2168"
                                 z3="-0.0349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.2317"
                                 y3="-0.6889"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3165"
                                 y3="1.5468"
                                 z3="0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4194"
                                 y3="0.6929"
                                 z3="0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.7472"
                                 y3="3.2678"
                                 z3="0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8157"
                                 y3="-2.2961"
                                 z3="-0.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.5413"
                                 y3="2.6074"
                                 z3="0.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4207"
                                 y3="1.1153"
                                 z3="0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2827"
                                 y3="-1.1696"
                                 z3="0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.2121"
                                 y3="-2.5541"
                                 z3="-0.0133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2390"
                                 y3="3.5536"
                                 z3="0.9435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.2007"
                                 y3="3.5889"
                                 z3="-0.8772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.7069"
                                 y3="3.7951"
                                 z3="0.0062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.9279"
                                 y3="-1.1614"
                                 z3="2.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9215850 0.6497608 0.4165180</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.07362 -0.03071 -0.01650 0.02123 0.04634 0.05164 0.06292 0.08028 0.08554 0.09014 0.09370 0.11470 0.12346 0.14027 0.14968 0.17436 0.17719 0.18937 0.20262 0.22147 0.22666 0.25533 0.26575 0.27503 0.28116 0.29043 0.31312 0.31908 0.33824 0.34376 0.35124 0.37003 0.38385 0.38782 0.40263 0.40896 0.41484 0.42022 0.43482 0.44247 0.46025 0.48358 0.49058 0.50197 0.53059 0.55492 0.59037 0.59947 0.61536 0.62307 0.63338 0.64626 0.65439 0.67029 0.68436 0.72672 0.76245 0.77559 0.78265 0.80142 0.80959 0.83990 0.85715 0.86764 0.89102 0.91234 0.91484 0.94542 0.96604 1.01451 1.03409 1.05281 1.05792 1.06427 1.09977 1.12486 1.14455 1.22148 1.27261 1.30778 1.38369 1.42034 1.45614 1.51540 1.72039 1.82072 5.02893 5.06493 5.16289 7.33406 22.25915 22.51879 22.53872 22.57463 22.66630 22.70185 22.79235 31.48616 41.42035 41.51743 41.54746 41.57053 191.58648</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="156">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="156">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="156">0.74092 1.22756 0.97485 1.00653 1.16804 0.35047 1.80012 1.80083 1.79766 0.20790 0.20707 0.20856 0.75634 0.76464 0.71943 0.42610 0.26346 0.38681 1.13221 0.85944 0.94063 0.88435 1.17219 0.98888 1.31097 0.33751 0.12292 0.46053 1.13234 0.85941 0.94024 0.94418 1.21050 1.28371 0.97073 0.49282 0.50828 0.23666 1.13254 0.85904 0.95888 1.00604 1.23286 0.95460 1.22146 0.46806 0.26478 0.45929 1.13260 0.85897 0.96649 1.01710 1.17897 1.15981 1.05149 0.40276 0.39649 0.33921 1.15901 0.83144 0.80800 0.75861 0.95357 0.96566 1.23874 0.20530 0.21824 0.58085 1.17414 0.81386 0.73584 0.59863 0.87369 0.92710 0.89465 -0.01575 0.08371 0.27888 1.17431 0.81390 0.77331 0.24019 0.85593 0.88733 0.84453 -0.01115 -0.20581 0.16865 1.17425 0.81404 0.74269 0.56449 0.90388 0.95601 0.80027 0.04616 0.23638 0.23994 1.17437 0.81408 0.76733 0.27882 0.87617 0.91012 0.80267 -0.18630 -0.23731 0.18051 1.17427 0.81408 0.74996 0.50541 0.91201 0.95217 0.79785 -0.01559 0.14245 0.28047 1.17430 0.81405 0.74658 0.55739 0.94257 0.91407 0.79148 0.20880 0.09028 0.24678 1.17427 0.81429 0.74892 0.68246 0.98486 0.71170 0.97274 0.23797 0.06217 0.17253 0.51096 0.19883 0.51794 0.22182 0.51874 0.24872 0.49715 0.19462 0.49657 0.19229 0.51677 0.26395 0.51615 0.25870 0.51486 0.22254 0.47188 0.13507</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.6459 2.4961 2.9754</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.6283 -72.0733 -84.0605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5204 5.2026 -3.8836</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7076 7.8474 -4.1398 7.5204 5.2026 -3.8836</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-140.7383 69.7441 13.6784 -36.9906 -2.6369 8.1797 -1.9116 -0.9732 5.9537 -6.9056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1640.4052 -1209.9165 -179.5047 104.2671 2.9066 156.4577 -12.0188 25.2177 -20.0605 -478.6210 -382.3449 -251.4811 -8.0447 11.2726 -10.1499</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="1.717668"
                                 y3="-1.210488"
                                 z3="-0.025619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.076334"
                                 y3="1.702136"
                                 z3="0.333205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.479226"
                                 y3="-0.449686"
                                 z3="1.468546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.562207"
                                 y3="-2.781106"
                                 z3="0.302282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.515968"
                                 y3="-0.725174"
                                 z3="-1.342846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.520151"
                                 y3="-1.573659"
                                 z3="-0.184821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.001489"
                                 y3="-0.429484"
                                 z3="0.03674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.115546"
                                 y3="0.972085"
                                 z3="0.152356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.091373"
                                 y3="-1.29371"
                                 z3="-0.067358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.40654"
                                 y3="-0.743489"
                                 z3="-0.081345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419754"
                                 y3="1.515803"
                                 z3="0.131662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.542344"
                                 y3="0.672115"
                                 z3="0.007073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.015239"
                                 y3="3.161212"
                                 z3="0.181164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.918844"
                                 y3="-2.374359"
                                 z3="-0.126281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.570359"
                                 y3="2.595964"
                                 z3="0.218697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.543484"
                                 y3="1.118098"
                                 z3="-0.00934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.459415"
                                 y3="-1.187801"
                                 z3="-0.19589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.415403"
                                 y3="-2.582209"
                                 z3="-0.24302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.43353"
                                 y3="3.620552"
                                 z3="1.00255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.576972"
                                 y3="3.431116"
                                 z3="-0.797039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.059877"
                                 y3="3.500304"
                                 z3="0.228721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.366703"
                                 y3="0.54098"
                                 z3="1.308063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.003904 0.000000 1.841554 2.808459 0.000000 1.611995 4.509599 2.763442 0.000000 1.614899 3.282305 2.825097 2.800529 0.000000 5.252807 5.668056 6.323722 5.246481 6.204488 0.000000 1.886564 2.405615 2.861757 2.834868 2.883278 3.709471 0.000000 2.855866 1.409347 3.238307 4.113851 3.470040 4.264485 1.411190 0.000000 2.810584 3.719476 3.977506 3.064387 3.868205 2.447679 1.397166 2.476760 0.000000 4.150938 4.275903 5.134120 4.477724 5.081614 1.392846 2.431286 2.871665 1.425694 0.000000 4.159425 2.511134 4.566449 5.233033 4.762988 3.749214 2.411034 1.413158 2.835632 2.474575 0.000000 4.657571 3.776525 5.348879 5.372078 5.418599 2.456915 2.772271 2.449579 2.444448 1.424849 1.409802 0.000000 4.432598 1.468248 4.103558 5.968666 4.436078 6.566789 3.733851 2.464099 4.934157 5.198478 2.939220 4.345378 0.000000 2.883735 4.561763 4.218379 2.550437 3.999722 2.722378 2.157807 3.452769 1.095920 2.207939 3.930752 3.454640 5.871776 0.000000 5.035860 2.795894 5.218931 6.223571 5.492398 4.620636 3.414257 2.181253 3.929481 3.455600 1.094077 2.165811 2.646929 5.024699 0.000000 5.753460 4.669171 6.396493 6.431872 6.472468 2.697572 3.868329 3.434854 3.439918 2.182506 2.165244 1.096107 4.999257 4.370317 2.475745 0.000000 6.179471 6.267072 7.173556 6.248738 7.084172 1.015493 4.530875 4.863700 3.372157 2.103528 4.081214 2.678739 7.001994 3.734757 4.778641 2.488152 0.000000 5.317640 6.234047 6.497981 5.011339 6.311842 1.015644 4.048165 4.866044 2.663118 2.103529 4.573479 3.378669 7.266182 2.507914 5.516416 3.709890 1.742572 0.000000 5.103438 2.131088 4.579176 6.538004 5.359361 6.634853 4.185957 2.835259 5.255473 5.318428 2.936507 4.305820 1.106369 6.248370 2.383228 4.806541 6.964009 7.405401 0.000000 4.841566 2.125132 4.879761 6.385209 4.618697 6.496846 3.991316 2.725393 5.063575 5.180820 2.918531 4.241323 1.105354 6.032490 2.517981 4.790478 6.860100 7.239204 1.815208 0.000000 4.730048 2.052238 4.161183 6.301523 4.531281 7.553333 4.440388 3.336194 5.744616 6.168857 4.006931 5.406313 1.099324 6.596247 3.741196 6.093376 8.041131 8.197450 1.805069 1.804433 0.000000 2.295124 1.990900 1.009869 3.563013 2.941554 6.430820 2.855223 2.771835 4.149236 5.134605 4.083070 5.080208 3.156259 4.620754 4.572760 6.082674 7.200448 6.752252 3.648871 3.998435 3.164920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8778669 0.5992306 0.3937603</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5050 NPrTT= 25499 LenC2= 4664 LenP2D= 15586.</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= 156 RedAO= T EigKep= 4.49D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1024.21234152754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.38329670929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170955181750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.53469470767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151397998375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.44017649060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.094518217066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.64204222159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.201865730992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.66540908201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023366860414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.70804874479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042639662780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74422187210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036173127311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74518212149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000960249394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74523105672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048935232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74525640344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025346715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74525770119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001297747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521112965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046571542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521114055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521131956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521142024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521143551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521143605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521143620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521143619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.74521143617</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">-1024.74521144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.022788610715e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.357309343032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.337756723057e+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=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  4160749568 MDV=  4085667402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667402 LenY=  4085642625</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-3.00811684e+00 9.82044278e-01 1.17061924e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 8 8 8 8 7 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">-0.064119634 0.047608871 0.027450058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030755331 -0.006450928 0.001541715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038114497 0.025611366 0.074983657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015251144 -0.171620089 -0.013494896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095428706 0.079586777 -0.103522505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010261146 0.006287695 0.000344360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038039682 0.009442786 0.009839428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005801599 0.019928451 -0.001042518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005844430 -0.008874649 0.000754719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030780763 -0.022030996 -0.000615731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027085117 -0.004552120 -0.000053732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134804 0.012292915 0.000549091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012583160 0.018091104 0.000006353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005283768 -0.005402670 -0.000629304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005263343 0.004838881 -0.000050918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005935007 0.001013265 0.000139492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003502422 -0.000998675 -0.000132332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140401 -0.003600744 -0.000346570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007942552 0.002605227 0.004402327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007782437 0.002336419 -0.003740978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006258903 -0.002171555 -0.000305635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277721 -0.003941332 0.003923921</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.171620089</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034255691</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82987058855</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988859719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018008635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988827295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000324235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988872299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988876622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988881125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988881478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988881541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988881542</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">-1024.82988881543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1024.82988882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020931911389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.282112598794e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.301532253721e+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=77017035.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93786 IEndB=       93786 NGot=  4160749568 MDV=  4085667402</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4085667402 LenY=  4085642625</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=  12246 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="156">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="156">-88.312285 -18.827269 -18.786053 -18.772172 -18.770214 -14.029323 -9.995325 -9.980105 -9.975886 -9.966020 -9.939407 -9.936710 -9.933615 -7.902326 -5.921858 -5.920948 -5.919682 -1.002111 -0.990388 -0.906050 -0.888256 -0.865529 -0.801128 -0.725468 -0.706409 -0.661332 -0.637726 -0.581442 -0.568752 -0.515340 -0.506238 -0.493875 -0.463089 -0.446980 -0.439518 -0.433757 -0.423535 -0.409135 -0.398244 -0.389857 -0.378720 -0.359189 -0.352976 -0.330657 -0.314778 -0.272446 -0.267745 -0.263993 -0.257576 -0.251735 -0.240462 -0.236211 -0.190239 -0.104830 -0.079378 -0.050326 -0.031746 -0.007366 0.016788 0.035242 0.041352 0.069968 0.078226 0.088825 0.102029 0.109130 0.124192 0.132515 0.149072 0.150649 0.170369 0.175539 0.202179 0.215024 0.234903 0.255528 0.260703 0.262848 0.277683 0.288060 0.312906 0.330970 0.333000 0.341948 0.346023 0.376043 0.385973 0.387830 0.389843 0.397222 0.401587 0.419357 0.437887 0.447810 0.472379 0.483242 0.487782 0.507834 0.536450 0.582086 0.595558 0.598452 0.608010 0.621822 0.638638 0.649194 0.666171 0.688118 0.705633 0.757054 0.765386 0.777493 0.788490 0.800365 0.824527 0.838117 0.858136 0.875797 0.890565 0.912542 0.954108 0.969348 0.979567 1.004883 1.022394 1.038544 1.052698 1.075764 1.100490 1.122794 1.182695 1.246336 1.277603 1.342608 1.379060 1.409502 1.444540 1.647712 1.761276 5.041214 5.061923 5.093616 7.326138 22.236601 22.487329 22.517903 22.556773 22.635265 22.674993 22.756175 31.472190 41.384334 41.427064 41.474334 41.528248 191.558241</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="156">121.098517 29.116858 29.118389 29.118260 29.118508 22.047032 15.956102 15.957717 15.958474 15.952203 15.954862 15.953886 15.955103 18.408689 17.471310 17.476510 17.478422 2.506006 2.620181 2.761647 2.875117 1.832849 1.682729 1.756815 1.734313 1.888000 2.268882 1.660860 1.826601 1.528245 1.364520 1.810482 1.891528 1.573123 1.239147 2.006826 1.386668 2.123941 1.681515 1.705078 1.179773 1.898762 1.520740 1.534546 2.188801 1.789406 1.862842 2.134030 1.926390 2.195492 2.238655 2.422790 1.707814 3.431037 1.846764 2.106853 2.392717 2.765602 2.342943 2.538178 1.457658 1.307146 1.327790 1.993264 1.453326 1.701450 1.537197 1.443065 1.639194 1.420345 1.605879 1.910753 1.253943 1.164707 1.454685 1.448893 1.320406 1.452742 1.897420 1.156680 1.465252 1.628787 1.653834 1.853124 2.218183 1.651361 2.124230 1.940133 2.184445 1.989204 2.210001 2.246536 2.215761 2.496743 2.041352 1.818134 2.180091 2.519721 2.572023 3.151798 2.682279 2.308264 2.392192 2.241170 2.263486 2.413659 2.726362 2.546831 2.434526 2.647183 2.718870 2.684770 2.665256 2.765795 2.757624 2.743728 2.826747 2.714311 3.106667 2.901008 2.846652 3.008419 2.777085 2.898132 2.922170 2.745455 2.691743 2.939947 2.862306 2.764433 3.133306 2.926191 2.929754 4.625698 3.260490 3.804436 4.367730 4.836264 5.432261 13.816325 13.866684 13.870387 29.714935 57.409739 57.390336 57.409468 57.405662 57.395520 57.398993 57.385011 80.071076 105.859568 105.854625 105.851553 105.841068 495.333850</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.020931911389D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3778.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T17:15:44.000+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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O O N 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="22">1.192698 -0.209626 -0.578879 -0.557554 -0.503881 -0.719440 -0.364752 0.458817 -0.478100 0.619547 -0.313067 -0.486290 -0.561910 0.290211 0.260243 0.232539 0.308224 0.311135 0.219283 0.225150 0.262600 0.393053</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="48">-14.02932 -9.99533 -9.98011 -9.97589 -9.96602 -9.93941 -9.93671 -9.93362 -7.90233 -5.92186 -5.92095 -5.91968 -1.00211 -0.99039 -0.90605 -0.88826 -0.86553 -0.80113 -0.72547 -0.70641 -0.66133 -0.63773 -0.58144 -0.56875 -0.51534 -0.50624 -0.49387 -0.46309 -0.44698 -0.43952 -0.43376 -0.42354 -0.40914 -0.39824 -0.38986 -0.37872 -0.35919 -0.35298 -0.33066 -0.31478 -0.27245 -0.26775 -0.26399 -0.25758 -0.25173 -0.24046 -0.23621 -0.19024</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10483 -0.07938 -0.05033 -0.03175 -0.00737 0.01679 0.03524 0.04135 0.06997 0.07823 0.08882 0.10203 0.10913 0.12419 0.13251 0.14907 0.15065 0.17037 0.17554 0.20218 0.21502 0.23490 0.25553 0.26070 0.26285 0.27768 0.28806 0.31291 0.33097 0.33300 0.34195 0.34602 0.37604 0.38597 0.38783 0.38984 0.39722 0.40159 0.41936 0.43789 0.44781 0.47238 0.48324 0.48778 0.50783 0.53645 0.58209 0.59556 0.59845 0.60801 0.62182 0.63864 0.64919 0.66617 0.68812 0.70563 0.75705 0.76539 0.77749 0.78849 0.80036 0.82453 0.83812 0.85814 0.87580 0.89056 0.91254 0.95411 0.96935 0.97957 1.00488 1.02239 1.03854 1.05270 1.07576 1.10049 1.12279 1.18269 1.24634 1.27760 1.34261 1.37906 1.40950 1.44454 1.64771 1.76128 5.04121 5.06192 5.09362 7.32614 22.23660 22.48733 22.51790 22.55677 22.63526 22.67499 22.75618 31.47219 41.38433 41.42706 41.47433 41.52825 191.55824</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="156">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="156">-88.31229 -18.82727 -18.78605 -18.77217 -18.77021 -14.02932 -9.99533 -9.98011 -9.97589 -9.96602 -9.93941 -9.93671 -9.93362 -7.90233 -5.92186 -5.92095 -5.91968 -1.00211 -0.99039 -0.90605 -0.88826 -0.86553 -0.80113 -0.72547 -0.70641 -0.66133 -0.63773 -0.58144 -0.56875 -0.51534 -0.50624 -0.49387 -0.46309 -0.44698 -0.43952 -0.43376 -0.42354 -0.40914 -0.39824 -0.38986 -0.37872 -0.35919 -0.35298 -0.33066 -0.31478 -0.27245 -0.26775 -0.26399 -0.25758 -0.25173 -0.24046 -0.23621 -0.19024 -0.10483 -0.07938 -0.05033 -0.03175 -0.00737 0.01679 0.03524 0.04135 0.06997 0.07823 0.08882 0.10203 0.10913 0.12419 0.13251 0.14907 0.15065 0.17037 0.17554 0.20218 0.21502 0.23490 0.25553 0.26070 0.26285 0.27768 0.28806 0.31291 0.33097 0.33300 0.34195 0.34602 0.37604 0.38597 0.38783 0.38984 0.39722 0.40159 0.41936 0.43789 0.44781 0.47238 0.48324 0.48778 0.50783 0.53645 0.58209 0.59556 0.59845 0.60801 0.62182 0.63864 0.64919 0.66617 0.68812 0.70563 0.75705 0.76539 0.77749 0.78849 0.80036 0.82453 0.83812 0.85814 0.87580 0.89056 0.91254 0.95411 0.96935 0.97957 1.00488 1.02239 1.03854 1.05270 1.07576 1.10049 1.12279 1.18269 1.24634 1.27760 1.34261 1.37906 1.40950 1.44454 1.64771 1.76128 5.04121 5.06192 5.09362 7.32614 22.23660 22.48733 22.51790 22.55677 22.63526 22.67499 22.75618 31.47219 41.38433 41.42706 41.47433 41.52825 191.55824</array>
                        <matrix cols="156"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="156">0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11468 -0.00004 0.00002 0.00000 0.01181 0.01964 -0.00411 0.00081 -0.00009 0.00168 -0.00648 0.00016 0.00912 0.01668 0.00835 0.00860 -0.00544 0.00115 -0.00097 0.00554 0.00261 -0.00065 -0.00534 0.00128 -0.00007 -0.00017 -0.00068 0.00169 0.00167 0.00198 -0.00064 -0.00049 0.00056 0.00040 0.00099 0.00021 0.00048 0.00036 -0.00029 0.00004 0.01851 0.00739 0.00584 -0.00561 -0.00118 -0.00149 -0.00018 -0.00019 0.00069 0.00133 0.00094 0.00334 -0.00353 -0.00062 -0.00006 0.00105 -0.00011 0.00165 -0.00121 0.00475 -0.00018 -0.00114 -0.00260 0.00003 0.00277 0.00189 0.00126 0.00134 0.00072 0.00162 0.00220 0.00187 0.00117 -0.00137 0.00084 0.00127 0.00285 -0.00735 -0.00242 0.00683 -0.00974 0.00000 0.00128 -0.00205 0.00096 -0.00072 -0.00098 -0.00084 -0.00314 0.00053 0.00313 0.00171 -0.00200 -0.00291 0.00196 -0.00431 -0.00092 0.00314 0.00227 0.00120 0.00022 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="156">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="156">0.74106 1.22734 0.97803 1.00502 1.15338 0.58497 1.79730 1.79695 1.79563 0.20916 0.20839 0.20913 0.70297 0.70479 0.68100 0.45723 0.34469 0.39444 1.13227 0.85947 0.93466 0.91018 1.11845 1.00548 1.31802 0.35831 0.21166 0.48966 1.13265 0.85916 0.96555 0.96441 1.26508 1.03693 1.03805 0.54392 0.30997 0.43536 1.13288 0.85885 0.98414 1.01360 1.22656 0.83158 1.20264 0.49634 0.28679 0.47963 1.13289 0.85886 0.98366 1.01425 1.13698 1.19248 0.92507 0.44570 0.47534 0.33499 1.15901 0.83144 0.80957 0.75657 0.95847 0.97253 1.22873 0.20058 0.22238 0.56197 1.17438 0.81384 0.74040 0.65175 0.81441 0.90548 0.86925 -0.00101 0.02824 0.25782 1.17436 0.81400 0.76704 0.28300 0.82527 0.87364 0.85596 -0.05185 -0.19520 0.19114 1.17429 0.81408 0.74482 0.56879 0.88788 0.95224 0.80069 0.06095 0.21585 0.23743 1.17441 0.81413 0.76766 0.30243 0.86727 0.90575 0.79108 -0.14452 -0.21991 0.18266 1.17433 0.81413 0.75027 0.51454 0.89471 0.94284 0.79502 -0.02677 0.14873 0.27065 1.17432 0.81414 0.74539 0.55621 0.93034 0.89514 0.80253 0.18378 0.06972 0.25552 1.17436 0.81431 0.74950 0.69091 0.98731 0.67221 0.97071 0.22708 0.05063 0.18214 0.50477 0.20779 0.51372 0.23967 0.51381 0.25999 0.49430 0.19227 0.49308 0.18543 0.51182 0.26241 0.51035 0.25240 0.51162 0.23524 0.46370 0.13782</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O O N 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="22">1.008510 -0.338150 -0.551071 -0.513012 -0.500215 -0.701248 -0.254551 0.462628 -0.457017 0.559037 -0.278445 -0.427094 -0.519166 0.287438 0.246608 0.226204 0.313424 0.321490 0.225767 0.237246 0.253133 0.398484</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.12691985e+00 2.13277143e+00 6.14027133e-02</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">-7.9478 5.4210 0.1561</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6218</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.0776 -72.3886 -93.1011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.2606 2.6128 4.0112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7782 8.4672 -12.2453 17.2606 2.6128 4.0112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.0181 92.4695 -17.7670 -37.0653 16.4010 -4.4378 -13.6257 20.9287 -9.3587 2.3203</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1660.1370 -1259.4204 -263.5492 164.2607 -6.2341 165.8839 -1.9413 -44.5863 -27.7255 -486.2696 -438.3580 -275.8327 10.7353 -10.6052 17.5489</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">-1024.8298888</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.837E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.086E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.808972,6.2951368,-9.1041087,12.832806,1.9425263,2.9822062</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H9N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.1269199 2.1327714 0.0614027</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.71766798"
                        y3="-1.21048791"
                        z3="-0.02561913">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024559 0.000103635 0.000005964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012982 -0.000019026 0.000001622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008164 -0.000032087 -0.000010578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012977 -0.000076157 0.000017732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009744 0.000001561 0.000000337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000497 0.000008171 -0.000034108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000060674 -0.000037736 -0.000016969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004618 0.000025496 -0.000000518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008584 0.000013999 0.000007552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002849 -0.000005969 0.000013897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000004356 -0.000011797 0.000005716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000539 0.000006286 -0.000002248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011821 0.000009250 -0.000008495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004647 -0.000001223 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006481 0.000003409 -0.000002362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004009 0.000007110 -0.000001543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002488 0.000004077 0.000017751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003447 0.000004444 0.000003830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005292 0.000000882 0.000001683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004435 -0.000006044 0.000002658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000880 -0.000003571 0.000008136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002849 0.000005291 -0.000008955</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07633411"
                        y3="1.70213578"
                        z3="0.33320538"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.47922561"
                        y3="-0.44968594"
                        z3="1.46854647"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.56220737"
                        y3="-2.78110562"
                        z3="0.3022822"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.51596766"
                        y3="-0.72517388"
                        z3="-1.34284586"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.52015078"
                        y3="-1.57365932"
                        z3="-0.18482075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00148933"
                        y3="-0.42948363"
                        z3="0.03674023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11554617"
                        y3="0.9720848"
                        z3="0.15235558"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0913731"
                        y3="-1.29371011"
                        z3="-0.06735789"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40654021"
                        y3="-0.74348884"
                        z3="-0.08134516"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4197541"
                        y3="1.5158035"
                        z3="0.13166166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54234419"
                        y3="0.67211482"
                        z3="0.00707266"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01523946"
                        y3="3.16121174"
                        z3="0.18116406"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.91884449"
                        y3="-2.37435931"
                        z3="-0.12628103"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.57035886"
                        y3="2.5959642"
                        z3="0.21869695"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.54348411"
                        y3="1.11809811"
                        z3="-0.00934009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.45941507"
                        y3="-1.1878009"
                        z3="-0.19589045"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.41540257"
                        y3="-2.58220913"
                        z3="-0.24302039"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43353021"
                        y3="3.62055152"
                        z3="1.00254969"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57697199"
                        y3="3.43111642"
                        z3="-0.7970386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.05987705"
                        y3="3.50030406"
                        z3="0.22872143"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.36670287"
                        y3="0.54097962"
                        z3="1.30806306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080945</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H9NO4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.71767"
                        y3="-1.21049"
                        z3="-0.02562"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.07633"
                        y3="1.70214"
                        z3="0.33321"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.47923"
                        y3="-0.44969"
                        z3="1.46855"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.56221"
                        y3="-2.78111"
                        z3="0.30228"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.51597"
                        y3="-0.72517"
                        z3="-1.34285"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.52015"
                        y3="-1.57366"
                        z3="-0.18482"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.00149"
                        y3="-0.42948"
                        z3="0.03674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.11555"
                        y3="0.97209"
                        z3="0.15236"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.09137"
                        y3="-1.29371"
                        z3="-0.06736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.40654"
                        y3="-0.74349"
                        z3="-0.08135"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41975"
                        y3="1.5158"
                        z3="0.13166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.54234"
                        y3="0.67212"
                        z3="0.00707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.01524"
                        y3="3.16121"
                        z3="0.18116"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.91884"
                        y3="-2.37436"
                        z3="-0.12628"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.57036"
                        y3="2.59596"
                        z3="0.2187"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.54348"
                        y3="1.1181"
                        z3="-0.00934"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.45941"
                        y3="-1.1878"
                        z3="-0.19589"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.4154"
                        y3="-2.58221"
                        z3="-0.24302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.43353"
                        y3="3.62055"
                        z3="1.00255"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.57697"
                        y3="3.43112"
                        z3="-0.79704"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.05988"
                        y3="3.5003"
                        z3="0.22872"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3667"
                        y3="0.54098"
                        z3="1.30806"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 7 H 9 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</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/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;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-7495.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=000080945-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=3GB</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">000080945</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 16 16 16 16 14 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="22">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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="22">0 0 0 0 0 2 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="22">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">0.000096 0.000026 0.013117 0.004410</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">-6.054602e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">934.8185292505</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">156</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.717668"
                                 y3="-1.210488"
                                 z3="-0.025619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.076334"
                                 y3="1.702136"
                                 z3="0.333205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.479226"
                                 y3="-0.449686"
                                 z3="1.468546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.562207"
                                 y3="-2.781106"
                                 z3="0.302282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.515968"
                                 y3="-0.725174"
                                 z3="-1.342846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.520151"
                                 y3="-1.573659"
                                 z3="-0.184821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.001489"
                                 y3="-0.429484"
                                 z3="0.03674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.115546"
                                 y3="0.972085"
                                 z3="0.152356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.091373"
                                 y3="-1.29371"
                                 z3="-0.067358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.40654"
                                 y3="-0.743489"
                                 z3="-0.081345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.419754"
                                 y3="1.515803"
                                 z3="0.131662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.542344"
                                 y3="0.672115"
                                 z3="0.007073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.015239"
                                 y3="3.161212"
                                 z3="0.181164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.918844"
                                 y3="-2.374359"
                                 z3="-0.126281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.570359"
                                 y3="2.595964"
                                 z3="0.218697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.543484"
                                 y3="1.118098"
                                 z3="-0.00934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.459415"
                                 y3="-1.187801"
                                 z3="-0.19589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.415403"
                                 y3="-2.582209"
                                 z3="-0.24302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.43353"
                                 y3="3.620552"
                                 z3="1.00255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.576972"
                                 y3="3.431116"
                                 z3="-0.797039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.059877"
                                 y3="3.500304"
                                 z3="0.228721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.366703"
                                 y3="0.54098"
                                 z3="1.308063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.003905 0.000000 1.841554 2.808459 0.000000 1.611995 4.509599 2.763443 0.000000 1.614899 3.282305 2.825096 2.800529 0.000000 5.252807 5.668056 6.323722 5.246481 6.204489 0.000000 1.886565 2.405616 2.861758 2.834868 2.883278 3.709471 0.000000 2.855867 1.409347 3.238307 4.113852 3.470041 4.264485 1.411191 0.000000 2.810583 3.719475 3.977506 3.064387 3.868205 2.447679 1.397165 2.476760 0.000000 4.150938 4.275903 5.134120 4.477723 5.081614 1.392846 2.431285 2.871666 1.425694 0.000000 4.159425 2.511134 4.566448 5.233033 4.762988 3.749214 2.411034 1.413158 2.835632 2.474574 0.000000 4.657571 3.776524 5.348879 5.372078 5.418599 2.456915 2.772271 2.449579 2.444448 1.424849 1.409801 0.000000 4.432598 1.468248 4.103559 5.968667 4.436078 6.566788 3.733851 2.464099 4.934157 5.198478 2.939220 4.345378 0.000000 2.883734 4.561762 4.218379 2.550436 3.999722 2.722379 2.157806 3.452769 1.095920 2.207939 3.930751 3.454640 5.871775 0.000000 5.035860 2.795894 5.218931 6.223571 5.492399 4.620635 3.414257 2.181253 3.929481 3.455600 1.094077 2.165810 2.646929 5.024698 0.000000 5.753460 4.669171 6.396494 6.431872 6.472468 2.697572 3.868329 3.434854 3.439917 2.182506 2.165244 1.096107 4.999256 4.370316 2.475745 0.000000 6.179471 6.267072 7.173556 6.248738 7.084172 1.015493 4.530875 4.863700 3.372157 2.103528 4.081214 2.678739 7.001994 3.734757 4.778640 2.488152 0.000000 5.317640 6.234048 6.497981 5.011339 6.311843 1.015644 4.048165 4.866044 2.663119 2.103529 4.573478 3.378669 7.266182 2.507915 5.516416 3.709890 1.742572 0.000000 5.103439 2.131089 4.579177 6.538005 5.359362 6.634853 4.185957 2.835259 5.255474 5.318428 2.936507 4.305819 1.106370 6.248370 2.383228 4.806541 6.964009 7.405402 0.000000 4.841566 2.125132 4.879761 6.385209 4.618696 6.496845 3.991316 2.725393 5.063575 5.180819 2.918531 4.241322 1.105354 6.032489 2.517981 4.790478 6.860100 7.239204 1.815209 0.000000 4.730048 2.052238 4.161183 6.301523 4.531281 7.553332 4.440389 3.336194 5.744616 6.168857 4.006931 5.406313 1.099324 6.596247 3.741196 6.093376 8.041131 8.197451 1.805069 1.804433 0.000000 2.295124 1.990900 1.009869 3.563013 2.941555 6.430820 2.855223 2.771835 4.149236 5.134605 4.083069 5.080208 3.156259 4.620754 4.572760 6.082674 7.200448 6.752253 3.648871 3.998434 3.164920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H9NO4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.559339"
                                 y3="-1.062196"
                                 z3="0.111841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.935881"
                                 y3="1.868208"
                                 z3="-0.106038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.390056"
                                 y3="-0.217823"
                                 z3="-1.298216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.419175"
                                 y3="-2.610593"
                                 z3="-0.314012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.295215"
                                 y3="-0.656731"
                                 z3="1.490965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.680243"
                                 y3="-1.419033"
                                 z3="0.004867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.15194"
                                 y3="-0.273978"
                                 z3="0.015083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.263251"
                                 y3="1.132276"
                                 z3="-0.023924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.248591"
                                 y3="-1.139669"
                                 z3="0.017458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.562899"
                                 y3="-0.587436"
                                 z3="0.002095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.566927"
                                 y3="1.677595"
                                 z3="-0.032466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.694229"
                                 y3="0.831298"
                                 z3="-0.009848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.867937"
                                 y3="3.316118"
                                 z3="0.127829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.079152"
                                 y3="-2.222405"
                                 z3="0.02124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.713151"
                                 y3="2.761418"
                                 z3="-0.063287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.694981"
                                 y3="1.278431"
                                 z3="-0.01421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.618944"
                                 y3="-1.031789"
                                 z3="-0.005442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.578467"
                                 y3="-2.429557"
                                 z3="0.008968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.325348"
                                 y3="3.824192"
                                 z3="-0.691628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.384429"
                                 y3="3.529829"
                                 z3="1.098579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.913701"
                                 y3="3.654413"
                                 z3="0.148957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.270283"
                                 y3="0.762129"
                                 z3="-1.085653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 9 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.1441999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H9NO4S/c1-12-6-3-2-5(8)4-7(6)13(9,10)11/h2-4,9H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,8,7,6,3,4,5,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:22SOOO1O1NC3C3C3C3C3C3CHHHHHHHHH/rB:;s1;s1;s1;;s1;s2s7;s7;s6s9;s8;s10s11;s2;s9;s11;s12;s6;s6;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8778668 0.5992306 0.3937602</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= 5050 NPrTT= 25499 LenC2= 4664 LenP2D= 15586.</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= 156 RedAO= T EigKep= 4.49D-04 NBF= 156</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156</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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22.</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">-1024.25655073456</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.40002479821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143474063647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.15046908131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.249555716900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.95922294521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191246136098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.95929182951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068884294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.33483013524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.624461694266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.87995196374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.545121828503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1021.38713397744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.492817986309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.64546192104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.258327943606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.80471855231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159256631265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82015761078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015439058471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82501080757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004853196794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82947954070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004468733130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82985884501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379304307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82988801406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029169049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989202656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004012507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989241081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989242561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989242888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989242981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989242987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1024.82989242990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1024.82989243</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.020931912312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.282112469785e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.301532135792e+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=77016979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       93730 IEndB=       93730 NGot=   402653184 MDV=   327571074</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   327571074 LenY=   327546297</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=  12246 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652804 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=76929937.</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= 12246 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 7.91D-15 1.45D-09 XBig12= 3.66D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 7.91D-15 1.45D-09 XBig12= 1.86D+02 1.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 7.91D-15 1.45D-09 XBig12= 6.26D-01 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 7.91D-15 1.45D-09 XBig12= 4.80D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.91D-15 1.45D-09 XBig12= 8.95D-08 2.67D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.91D-15 1.45D-09 XBig12= 6.81D-12 1.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.91D-15 1.45D-09 XBig12= 1.70D-15 5.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 329 with 69 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 124.10 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">157.017 -10.820 142.620 -1.045 0.494 72.652</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.607 -39.483 320.189 -9.018 10.312 172.295</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">PT830.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T17:19:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-88.31228 -18.82727 -18.78605 -18.77218 -18.77022 -14.02932 -9.99533 -9.98011 -9.97588 -9.96602 -9.93941 -9.93671 -9.93361 -7.90233 -5.92186 -5.92095 -5.91968 -1.00211 -0.99039 -0.90605 -0.88826 -0.86553 -0.80113 -0.72547 -0.70641 -0.66133 -0.63773 -0.58144 -0.56875 -0.51534 -0.50624 -0.49388 -0.46309 -0.44698 -0.43952 -0.43376 -0.42354 -0.40914 -0.39824 -0.38986 -0.37872 -0.35919 -0.35298 -0.33066 -0.31478 -0.27245 -0.26775 -0.26399 -0.25758 -0.25174 -0.24046 -0.23621 -0.19024</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.10483 -0.07938 -0.05033 -0.03175 -0.00737 0.01678 0.03523 0.04135 0.06996 0.07822 0.08882 0.10203 0.10913 0.12419 0.13251 0.14907 0.15064 0.17036 0.17554 0.20216 0.21500 0.23486 0.25552 0.26069 0.26284 0.27769 0.28804 0.31289 0.33096 0.33298 0.34194 0.34601 0.37603 0.38596 0.38783 0.38980 0.39722 0.40159 0.41936 0.43788 0.44781 0.47234 0.48324 0.48777 0.50783 0.53644 0.58207 0.59555 0.59845 0.60801 0.62184 0.63864 0.64919 0.66616 0.68812 0.70563 0.75704 0.76538 0.77750 0.78849 0.80036 0.82452 0.83810 0.85813 0.87581 0.89056 0.91254 0.95410 0.96933 0.97956 1.00487 1.02238 1.03853 1.05269 1.07575 1.10049 1.12277 1.18268 1.24631 1.27758 1.34261 1.37906 1.40949 1.44453 1.64770 1.76125 5.04121 5.06192 5.09362 7.32613 22.23660 22.48732 22.51790 22.55677 22.63526 22.67499 22.75618 31.47219 41.38433 41.42706 41.47433 41.52825 191.55824</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O O N 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="22">1.008488 -0.338082 -0.551069 -0.513006 -0.500208 -0.701226 -0.254567 0.462511 -0.456973 0.558988 -0.278424 -0.427083 -0.519152 0.287442 0.246632 0.226198 0.313420 0.321490 0.225769 0.237247 0.253126 0.398481</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">1.008488 -0.338082 -0.152589 -0.513006 -0.500208 -0.066317 -0.254567 0.462511 -0.169531 0.558988 -0.031792 -0.200885 0.196989</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.12035357e+00 2.14158802e+00 -8.27985465e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57017018e+02 -1.08203027e+01 1.42620292e+02 -1.04484283e+00 4.93714402e-01 7.26523735e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6681 -0.0016 -0.0004 0.0015 2.0440 4.7070 49.3082 67.9735 100.4472</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">49.2881 67.9720 100.4431 133.7719 142.2647 187.4427 210.1965 216.0505 231.9059 263.1820 300.6599 322.7385 342.4160 354.3260 366.6672 398.2124 421.5406 444.7897 452.3736 489.7031 544.3859 557.3259 593.9608 664.9755 707.8057 719.1832 804.9628 840.6735 867.5590 878.7263 927.1615 963.4206 979.5982 1012.2289 1037.7971 1114.2805 1142.0128 1158.5142 1175.0683 1217.7486 1258.6568 1323.1911 1381.2001 1436.5347 1439.1719 1465.6131 1474.1406 1504.6679 1570.0790 1638.6365 1651.2978 2975.4889 3071.4146 3133.7422 3136.5916 3142.8735 3165.7978 3334.4506 3569.3585 3708.4490</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">4.8451 5.0652 4.5164 5.3461 4.1362 4.5373 7.5545 1.2047 6.0547 5.7530 7.3619 10.3395 1.6328 2.1668 2.6514 1.2532 5.6771 4.7243 3.2072 1.3953 4.2421 7.1427 4.0239 7.2593 3.5210 4.8265 1.4750 14.0476 6.3706 1.6175 1.3866 9.1766 6.8067 2.6798 1.5430 1.2513 1.2964 1.2976 1.2407 2.0976 1.6412 2.8522 4.6335 1.3919 2.6157 1.0589 1.0803 3.2928 7.3922 1.9007 2.0835 1.0322 1.1048 1.0899 1.1002 1.0918 1.0947 1.0653 1.0452 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0069 0.0138 0.0268 0.0564 0.0493 0.0939 0.1967 0.0331 0.1919 0.2348 0.3921 0.6345 0.1128 0.1603 0.2100 0.1171 0.5944 0.5507 0.3867 0.1971 0.7407 1.3072 0.8364 1.8913 1.0393 1.4708 0.5631 5.8493 2.8251 0.7359 0.7023 5.0184 3.8484 1.6177 0.9791 0.9153 0.9961 1.0261 1.0093 1.8326 1.5319 2.9422 5.2080 1.6924 3.1920 1.3401 1.3832 4.3924 10.7367 3.0070 3.3472 5.3842 6.1406 6.3060 6.3772 6.3542 6.4642 6.9790 7.8460 8.9471</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">1.8956 4.6202 1.0328 4.0707 0.3416 5.6483 1.1989 0.0610 6.5869 1.5133 4.8950 10.4185 18.1221 6.1583 4.6322 293.5600 28.8459 8.9077 11.3926 173.0811 13.3283 121.1124 10.8003 8.0423 7.4122 27.0050 48.1770 96.8044 16.9389 24.1576 0.0558 53.2861 78.7171 29.3021 2.2402 0.4627 38.4902 32.9821 88.5095 110.2920 22.4862 15.2109 22.9701 15.5693 13.7130 20.5733 52.8599 264.9641 2.1853 8.6494 221.7058 57.9050 33.1399 21.4386 4.5903 9.9095 10.1286 76.8466 94.6816 26.2227</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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