<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069436</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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="1.5762" y3="0.9600" z3="0.1156"/>
                  <atom elementType="O" id="a2" x3="1.7654" y3="2.2801" z3="0.6965"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2466"
                        y3="-0.1929"
                        z3="0.6966"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6247"
                        y3="-2.2300"
                        z3="-1.1897"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.6757"
                        y3="-2.3952"
                        z3="1.0767"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.9437"
                        y3="1.0297"
                        z3="-1.5507"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.1419"
                        y3="0.6278"
                        z3="0.0598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6284"
                        y3="-0.6794"
                        z3="0.0380"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0303"
                        y3="1.7031"
                        z3="0.0376"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0033"
                        y3="-0.9111"
                        z3="-0.0059"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.4051"
                        y3="1.4713"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.8915"
                        y3="0.1642"
                        z3="-0.0281"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2680"
                        y3="-1.8276"
                        z3="0.0599"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.6775"
                        y3="2.7305"
                        z3="0.0458"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.3952"
                        y3="-1.9250"
                        z3="-0.0233"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.0969"
                        y3="2.3083"
                        z3="-0.0254"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.9619"
                        y3="-0.0161"
                        z3="-0.0628"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1655"
                        y3="1.9488"
                        z3="-1.9525"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.4906"
                        y3="0.2578"
                        z3="-1.9514"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.2287"
                        y3="-3.0026"
                        z3="-1.1658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/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-7642.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=000069436.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069436</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 6 7 13 20 13 18 19 8 9 10 13 11 14 12 15 12 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4546 1.4547 1.7078 1.7508 1.3604 0.981 1.2338 1.0273 1.0274 1.395 1.395 1.395 1.4568 1.3949 1.0863 1.3949 1.0871 1.3948 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 2 3 3 6 13 1 1 18 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 6 7 6 7 7 20 18 19 19 8 9 9 10 13 13 11 14 14 12 15 15 12 16 16 11 17 17 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">119.9869 108.9428 108.2136 108.8365 108.3362 100.8256 111.841 117.6839 117.6742 113.8732 121.3684 118.6331 119.9985 119.9915 121.583 118.4254 120.0053 121.4714 118.5216 120.0037 120.7109 119.2854 119.9939 120.0192 119.9868 120.0072 120.0081 119.9847 122.2951 112.3745 125.3304</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 3 3 7 7 2 2 3 3 6 6 20 20 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 7 7 14 14 8 8 15 15 9 9 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 8 8 8 8 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">6 6 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">18 19 18 19 18 19 8 9 8 9 8 9 5 8 10 13 10 13 11 14 11 14 12 15 12 15 4 5 4 5 12 16 12 16 11 17 11 17 10 17 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-4.7965 137.503 -137.282 5.0175 108.9114 -108.7891 -155.7221 24.2552 -24.1655 155.8118 90.0191 -90.0036 -0.1164 179.9434 179.9723 -0.0313 -0.0047 179.9918 -179.973 0.5177 0.0046 -179.5047 0.005 179.9976 -179.9916 0.001 -90.0534 90.0087 89.9432 -89.9948 -0.0047 -179.8897 179.5189 -0.366 -0.0052 179.9682 -179.9979 -0.0246 0.005 -179.9683 179.89 -0.0833</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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4376 LenP2D= 14907.</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= 152 RedAO= T EigKep= 6.80D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 15 out of a maximum of 103</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="54">0.00314 0.00453 0.01078 0.01805 0.02029 0.02121 0.02150 0.02155 0.02160 0.02173 0.02184 0.02249 0.03423 0.05014 0.06824 0.10373 0.11621 0.12371 0.14621 0.15427 0.15715 0.15970 0.16003 0.16021 0.16138 0.18701 0.20020 0.21863 0.22021 0.23282 0.24575 0.25027 0.26347 0.28106 0.30117 0.35132 0.35223 0.35274 0.35331 0.37141 0.40087 0.42297 0.42811 0.43287 0.45522 0.46059 0.46443 0.47099 0.50880 0.51522 0.55216 0.70545 0.88228 0.91504</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.44722984D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190391 0.00000270 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000192 0.00000045 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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="93">3.07547 3.07269 3.42565 3.62778 2.65453 1.87985 2.36039 1.94824 1.94934 2.67322 2.64916 2.68697 2.82173 2.67169 2.07032 2.66323 2.06864 2.67045 2.06856 2.06847 2.07857 1.81871 1.86237 2.00223 1.91497 1.75499 1.90102 1.91554 1.90945 2.03180 2.16423 1.97160 2.14295 2.04743 2.20881 2.02693 2.07409 2.07922 2.12957 2.11055 2.05840 2.11423 2.09372 2.08772 2.10164 2.09722 2.08976 2.09619 2.12251 1.97616 2.18301 0.80591 3.05516 -1.49734 0.75192 2.73298 -1.30095 -2.97875 0.06434 -0.70448 2.33860 1.41159 -1.82851 -0.17751 3.02011 3.01324 -0.12427 -0.02044 3.12524 -3.04744 0.06827 -0.00298 3.11273 0.02715 -3.11679 -3.11810 0.02114 -0.55330 2.64661 2.59234 -0.49094 0.02024 -3.13653 -3.09468 0.03173 -0.01081 3.13472 3.13321 -0.00444 -0.01353 3.12411 -3.13982 -0.00218</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">-0.00012 0.00007 0.00026 -0.00025 -0.00003 0.00000 -0.00008 -0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00003 -0.00007 0.00000 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00008 0.00000 0.00001 -0.00005 -0.00007 0.00008 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00004 0.00005 0.00002 0.00002 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">-0.00029 0.00031 0.00083 -0.00130 0.00018 0.00013 0.00005 0.00001 -0.00007 0.00003 0.00011 0.00001 0.00031 -0.00009 0.00002 -0.00001 -0.00001 -0.00011 -0.00003 -0.00002 0.00003 -0.00007 0.00056 0.00008 -0.00057 0.00004 -0.00026 -0.00002 -0.00035 -0.00011 -0.00021 0.00050 -0.00031 0.00008 0.00004 -0.00012 0.00027 -0.00019 -0.00009 0.00008 -0.00010 0.00002 -0.00007 -0.00015 0.00022 -0.00005 -0.00011 0.00016 -0.00009 -0.00010 0.00020 0.00207 0.00166 0.00204 0.00163 0.00267 0.00226 0.00139 0.00116 0.00143 0.00120 0.00129 0.00106 0.00112 0.00112 -0.00067 -0.00147 -0.00046 -0.00127 0.00090 0.00044 0.00068 0.00022 -0.00016 -0.00024 0.00056 0.00048 -0.00077 -0.00076 -0.00156 -0.00155 -0.00028 -0.00019 0.00020 0.00030 0.00054 0.00052 0.00063 0.00060 -0.00032 -0.00029 -0.00041 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00006 0.00017 0.00047 -0.00077 -0.00004 -0.00005 -0.00013 -0.00005 0.00013 -0.00004 -0.00005 -0.00009 -0.00009 -0.00008 -0.00001 -0.00006 0.00000 0.00002 -0.00003 -0.00003 0.00024 0.00037 -0.00005 -0.00005 -0.00052 -0.00002 0.00015 -0.00048 -0.00041 0.00009 -0.00018 0.00011 0.00003 0.00007 -0.00004 -0.00003 -0.00007 0.00010 -0.00001 -0.00011 0.00014 -0.00003 0.00002 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00014 -0.00010 -0.00007 0.00011 -0.00044 -0.00049 -0.00103 0.00016 -0.00039 0.00101 0.00057 0.00091 0.00048 0.00062 0.00019 -0.00050 0.00007 -0.00042 -0.00020 0.00004 0.00027 -0.00007 0.00039 -0.00051 -0.00005 0.00044 0.00012 0.00024 -0.00009 -0.00133 -0.00074 -0.00110 -0.00052 0.00048 0.00029 0.00001 -0.00018 -0.00046 -0.00035 -0.00013 -0.00002 -0.00001 -0.00012 0.00018 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">-0.00035 0.00048 0.00130 -0.00207 0.00014 0.00008 -0.00008 -0.00005 0.00005 -0.00001 0.00006 -0.00008 0.00022 -0.00017 0.00001 -0.00007 -0.00002 -0.00009 -0.00005 -0.00005 0.00026 0.00030 0.00051 0.00003 -0.00109 0.00002 -0.00011 -0.00050 -0.00077 -0.00001 -0.00039 0.00061 -0.00028 0.00015 0.00001 -0.00015 0.00020 -0.00010 -0.00010 -0.00003 0.00004 -0.00002 -0.00005 -0.00015 0.00020 0.00000 -0.00015 0.00015 0.00005 -0.00020 0.00012 0.00218 0.00122 0.00155 0.00060 0.00282 0.00187 0.00240 0.00174 0.00234 0.00168 0.00191 0.00125 0.00062 0.00118 -0.00109 -0.00167 -0.00042 -0.00099 0.00084 0.00083 0.00018 0.00017 0.00028 -0.00012 0.00080 0.00040 -0.00209 -0.00150 -0.00267 -0.00207 0.00020 0.00010 0.00021 0.00011 0.00008 0.00017 0.00050 0.00058 -0.00033 -0.00041 -0.00023 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">3.07513 3.07317 3.42695 3.62571 2.65466 1.87992 2.36030 1.94820 1.94940 2.67321 2.64922 2.68689 2.82195 2.67152 2.07033 2.66317 2.06862 2.67035 2.06851 2.06842 2.07884 1.81901 1.86288 2.00226 1.91388 1.75501 1.90092 1.91504 1.90868 2.03179 2.16384 1.97221 2.14266 2.04758 2.20882 2.02678 2.07429 2.07912 2.12947 2.11052 2.05845 2.11421 2.09367 2.08757 2.10184 2.09723 2.08961 2.09634 2.12256 1.97596 2.18314 0.80808 3.05639 -1.49579 0.75251 2.73580 -1.29908 -2.97635 0.06608 -0.70214 2.34028 1.41350 -1.82726 -0.17689 3.02130 3.01215 -0.12594 -0.02086 3.12425 -3.04660 0.06910 -0.00280 3.11290 0.02743 -3.11691 -3.11730 0.02154 -0.55539 2.64511 2.58967 -0.49301 0.02044 -3.13642 -3.09448 0.03184 -0.01073 3.13489 3.13371 -0.00386 -0.01386 3.12370 -3.14005 -0.00250</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">0.000265 0.000048 0.006752 0.001904</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.900547e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 6 7 13 20 13 18 19 8 9 10 13 11 14 12 15 12 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.6275 1.626 1.8128 1.9197 1.4047 0.9948 1.2491 1.031 1.0315 1.4146 1.4019 1.4219 1.4932 1.4138 1.0956 1.4093 1.0947 1.4131 1.0946 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">2 2 2 3 3 6 13 1 1 18 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">3 6 7 6 7 7 20 18 19 19 8 9 9 10 13 13 11 14 14 12 15 15 12 16 16 11 17 17 5 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">119.0935 104.2042 106.7059 114.7195 109.7196 100.5537 108.9207 109.7522 109.4034 116.4137 124.0014 112.9642 122.7819 117.3093 126.5555 116.1348 118.8367 119.1305 122.0155 120.9257 117.9378 121.1364 119.9612 119.6177 120.4153 120.162 119.7345 120.1031 121.6109 113.2256 125.0775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">2 2 3 3 7 7 2 2 3 3 6 6 20 20 1 1 9 9 1 1 8 8 7 7 13 13 7 7 10 10 7 7 14 14 8 8 15 15 9 9 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 8 8 8 8 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">6 6 6 6 6 6 7 7 7 7 7 7 13 13 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">18 19 18 19 18 19 8 9 8 9 8 9 5 8 10 13 10 13 11 14 11 14 12 15 12 15 4 5 4 5 12 16 12 16 11 17 11 17 10 17 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">46.175 175.048 -85.7913 43.0817 156.588 -74.539 -170.6696 3.6863 -40.3638 133.9921 80.878 -104.7661 -10.1708 173.0398 172.6457 -7.1201 -1.1711 179.0631 -174.6054 3.9115 -0.1706 178.3463 1.5556 -178.579 -178.654 1.2115 -31.7017 151.6395 148.5301 -28.1288 1.1598 -179.7098 -177.3123 1.8181 -0.6193 179.6065 179.5196 -0.2546 -0.7752 178.9982 -179.8985</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="1.5762" y3="0.9600" z3="0.1156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.7654" y3="2.2801" z3="0.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.2466"
                                 y3="-0.1929"
                                 z3="0.6966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.6247"
                                 y3="-2.2300"
                                 z3="-1.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.6757"
                                 y3="-2.3952"
                                 z3="1.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.9437"
                                 y3="1.0297"
                                 z3="-1.5507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.1419"
                                 y3="0.6278"
                                 z3="0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6284"
                                 y3="-0.6794"
                                 z3="0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0303"
                                 y3="1.7031"
                                 z3="0.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0033"
                                 y3="-0.9111"
                                 z3="-0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.4051"
                                 y3="1.4713"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.8915"
                                 y3="0.1642"
                                 z3="-0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.2680"
                                 y3="-1.8276"
                                 z3="0.0599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.6775"
                                 y3="2.7305"
                                 z3="0.0458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.3952"
                                 y3="-1.9250"
                                 z3="-0.0233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.0969"
                                 y3="2.3083"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.9619"
                                 y3="-0.0161"
                                 z3="-0.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1655"
                                 y3="1.9488"
                                 z3="-1.9525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.4906"
                                 y3="0.2578"
                                 z3="-1.9514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.2287"
                                 y3="-3.0026"
                                 z3="-1.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/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">0.9345283 0.7749207 0.5088858</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.08353 -0.07011 -0.05745 -0.01273 0.02859 0.03989 0.04624 0.05386 0.06675 0.09139 0.10473 0.11118 0.12086 0.12402 0.14973 0.16719 0.19191 0.21430 0.23251 0.24380 0.24861 0.26239 0.26655 0.30619 0.30791 0.32527 0.33215 0.34783 0.34889 0.36304 0.36762 0.37954 0.38641 0.39340 0.40206 0.41583 0.42512 0.43547 0.44355 0.46490 0.50117 0.50685 0.52584 0.54364 0.57379 0.57800 0.58763 0.59729 0.60749 0.62407 0.62862 0.66487 0.68876 0.69530 0.71511 0.71945 0.73238 0.77034 0.77884 0.79854 0.81952 0.85468 0.88255 0.88635 0.91092 0.92878 0.94054 0.95352 0.96172 0.98599 1.00049 1.02906 1.10688 1.11583 1.15437 1.16740 1.20909 1.28259 1.45940 1.50567 1.60017 1.65490 1.69238 5.02548 5.07582 5.17819 7.40263 22.24919 22.48444 22.54945 22.55319 22.64883 22.66915 22.77909 31.39537 41.44640 41.51494 41.52499 41.54184 191.66940</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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>
                     </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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74090 1.22758 0.97496 1.00627 1.15290 0.40918 1.80062 1.80107 1.79723 0.20810 0.20669 0.20904 0.75927 0.76876 0.71339 0.47396 0.19688 0.44056 1.13255 0.85903 0.95917 1.01837 1.24114 0.99746 1.16626 0.46385 0.29834 0.41578 1.13256 0.85901 0.95961 1.02730 1.18603 1.05332 1.16487 0.42605 0.31645 0.41342 1.13230 0.85943 0.95291 0.86415 1.18427 1.14209 1.14880 0.41186 0.35421 0.34084 1.13254 0.85911 0.97988 0.85762 1.08771 1.14428 1.14397 0.34989 0.34191 0.28700 1.15924 0.83122 0.82094 0.80570 1.19137 0.99000 0.93282 0.55822 0.27077 0.25292 1.17423 0.81375 0.74682 0.56439 0.86581 0.94710 0.85618 -0.03817 0.08472 0.23432 1.17423 0.81382 0.76331 0.33719 0.93695 0.91147 0.80507 -0.17271 -0.19243 0.18074 1.17435 0.81401 0.75658 0.51904 0.92479 0.95791 0.74864 -0.04913 0.17259 0.20725 1.17435 0.81402 0.75685 0.53558 0.91264 0.95848 0.76304 0.00634 0.19436 0.22924 1.17438 0.81412 0.75832 0.51637 0.92891 0.94213 0.75358 0.03273 0.06358 0.23034 1.17440 0.81411 0.76032 0.51322 0.95474 0.92369 0.74140 0.14855 -0.03755 0.22813 1.17450 0.81378 0.80561 0.24838 0.81174 0.86403 0.81655 0.18010 0.17809 0.07471 0.51283 0.20176 0.51664 0.22140 0.51793 0.23242 0.51826 0.23327 0.48046 0.16582 0.47968 0.16315 0.47606 0.13372</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2207 0.0839 -4.9214</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8822</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.2770 -77.9407 -86.9985</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5126 -13.1288 1.1053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.1284 1.4647 -7.5931 -3.5126 -13.1288 1.1053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.1051 -46.5714 -1.0694 -23.8585 -11.9342 -29.6667 2.3921 -1.4270 -33.3639 -1.6269</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1342.4552 -1059.4913 -312.3920 -50.2276 -55.3254 -108.9509 25.8108 -19.1388 -5.9771 -397.3150 -283.0959 -246.9289 -11.3443 -56.3025 -1.2086</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="1.608995"
                                 y3="1.105187"
                                 z3="0.017937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.658483"
                                 y3="2.71182"
                                 z3="0.272773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.405305"
                                 y3="0.118346"
                                 z3="1.035734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.285865"
                                 y3="-1.762049"
                                 z3="-0.951858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.169666"
                                 y3="-3.073462"
                                 z3="0.286817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.059951"
                                 y3="0.917612"
                                 z3="-1.727805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.245569"
                                 y3="0.612993"
                                 z3="-0.043129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.709257"
                                 y3="-0.723367"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.107285"
                                 y3="1.714317"
                                 z3="0.055803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.111472"
                                 y3="-0.928722"
                                 z3="0.05701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.499818"
                                 y3="1.485136"
                                 z3="0.140359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.998189"
                                 y3="0.162821"
                                 z3="0.148973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.127878"
                                 y3="-1.953843"
                                 z3="-0.180171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.681569"
                                 y3="2.723208"
                                 z3="0.089993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.47949"
                                 y3="-1.959599"
                                 z3="0.070041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.184661"
                                 y3="2.335962"
                                 z3="0.213236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.074688"
                                 y3="-0.017628"
                                 z3="0.230874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.884812"
                                 y3="1.498901"
                                 z3="-1.938982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.134722"
                                 y3="-0.085467"
                                 z3="-1.95657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.848751"
                                 y3="-2.580466"
                                 z3="-0.897773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 1.627471 0.000000 1.625999 2.804632 0.000000 3.044003 4.653393 2.956273 0.000000 4.549400 6.067274 4.168811 2.317907 0.000000 1.812777 2.717107 2.897455 2.895148 4.995855 0.000000 1.919737 2.851365 2.904437 2.968484 3.701969 2.871645 0.000000 2.953603 4.185279 3.406858 2.420158 2.435870 3.625928 1.414605 0.000000 2.784000 2.948146 3.980663 4.339086 4.884191 3.721207 1.401876 2.472616 0.000000 4.240305 5.245251 4.738725 3.640625 2.902298 4.898498 2.422500 1.421885 2.827374 0.000000 4.128159 4.337483 5.170110 5.105736 5.121706 4.960203 2.424034 2.850124 1.413796 2.446317 0.000000 4.704399 5.310115 5.475953 4.823906 4.300357 5.447640 2.795796 2.463260 2.447720 1.409322 1.413140 0.000000 3.404500 4.931159 3.310448 1.404714 1.249062 3.791218 2.597477 1.493194 3.877719 2.474230 4.339827 3.789577 0.000000 2.805329 2.347207 4.148315 5.007372 5.822556 3.752398 2.158894 3.449890 1.095566 3.922027 2.200316 3.453373 4.754261 0.000000 5.109925 6.243883 5.395520 3.906559 2.573513 5.667196 3.409023 2.162997 3.921837 1.094676 3.445512 2.186309 2.619352 5.016133 0.000000 4.952988 4.858072 6.069765 6.175495 6.193342 5.769342 3.416520 3.944750 2.174102 3.440102 1.094635 2.182073 5.434161 2.535867 4.355412 0.000000 5.797440 6.349873 6.531201 5.759982 4.958876 6.507295 3.890361 3.450801 3.440313 2.171299 2.178693 1.094587 4.645368 4.364090 2.518288 2.516315 0.000000 2.369019 2.804803 3.314332 3.763621 5.932160 1.030965 3.765419 4.625085 4.467932 5.902558 5.772183 6.383915 4.755581 4.281909 6.691273 6.493937 7.445991 0.000000 2.364894 3.608544 3.011418 2.130946 4.389887 1.031548 3.132872 3.478100 4.218943 4.774489 5.323802 5.553533 3.267086 4.473094 5.376846 6.234358 6.583790 1.753045 0.000000 3.805265 5.423529 3.366271 0.994772 2.391716 3.601404 3.913409 3.270523 5.300246 4.395820 6.042920 5.666932 1.966981 5.958788 4.478371 7.123260 6.552031 4.335755 2.725408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9005404 0.6940525 0.4472538</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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4325 LenP2D= 14641.</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= 152 RedAO= T EigKep= 7.73D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20.</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">-1023.00857013728</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.75322373079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.255346406493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.30127004240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.548046311610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.24673527612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054534766276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.50866064261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261925366484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.56699335236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058332709751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57516047196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008167119606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57627446630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001113994334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57633268291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058216608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57634134432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008661416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57634253807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001193751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630765884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034879231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630776952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630777271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630789774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630791106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630791213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630791223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630791223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.57630791225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1023.57630791</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.021564059713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.330523782735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325330341442e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26712905e+00 3.30270817e-02 -1.93621847e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058141084 -0.009787578 -0.089624694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022110438 0.158402649 0.062713217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082770620 -0.133474505 0.061439402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683330 0.003249883 -0.032711175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995820 -0.017418691 0.019716989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021695963 0.005463496 -0.046317993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048797235 -0.001420122 0.000130319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004050239 0.005299484 -0.004051705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001541199 0.011585968 -0.000663032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053650 -0.005158993 -0.000100565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005863251 0.006597272 -0.000308951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009692204 -0.002251767 0.000230513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013325934 -0.012009961 0.016336998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005998040 0.004176137 0.002002853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000683411 -0.005486053 -0.000049036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094249 0.004913969 -0.000044035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005874523 -0.001461690 -0.000079706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003532211 -0.000647198 0.004227518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004855682 -0.001134279 0.003965485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007507871 -0.009438020 0.003187598</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158402649</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035992260</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">-1023.65535704396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538212096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025077000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65537861461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003506348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538267751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004062898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538282767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538286515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538287537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538287579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538287585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538287586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65538287587</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">-1023.65538288</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.019807972195e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.247228002209e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284992099632e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   939524096 MDV=   871823365</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823365 LenY=   871799820</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-88.315899 -18.840219 -18.793032 -18.769890 -18.769362 -14.033274 -10.069233 -9.982630 -9.973332 -9.951048 -9.950310 -9.948448 -9.947180 -7.906131 -5.925546 -5.924858 -5.923388 -1.044610 -0.985716 -0.964516 -0.885030 -0.830117 -0.824805 -0.739342 -0.729844 -0.651209 -0.631675 -0.577900 -0.569737 -0.520059 -0.492658 -0.473638 -0.464259 -0.450184 -0.440580 -0.431989 -0.421269 -0.414280 -0.399226 -0.377830 -0.367532 -0.358705 -0.348944 -0.306557 -0.278021 -0.275895 -0.271591 -0.258940 -0.257261 -0.250173 -0.242523 -0.232329 -0.119450 -0.091715 -0.084018 -0.040614 -0.029147 -0.018262 0.011881 0.019952 0.069446 0.073893 0.091940 0.107980 0.112145 0.118817 0.142355 0.149686 0.174686 0.188553 0.203636 0.232026 0.233507 0.246184 0.259882 0.275456 0.303736 0.308651 0.323221 0.333590 0.343171 0.349659 0.357698 0.363621 0.380602 0.381794 0.400732 0.411105 0.416416 0.422287 0.435747 0.440353 0.452518 0.481930 0.495320 0.522499 0.550303 0.566775 0.576280 0.591786 0.602765 0.618338 0.621063 0.653708 0.677866 0.679951 0.705058 0.726440 0.747664 0.766456 0.789611 0.803008 0.818954 0.821265 0.835546 0.861075 0.880809 0.905003 0.924069 0.957522 0.967794 0.993464 1.037082 1.051636 1.087599 1.113050 1.122112 1.148796 1.197482 1.265541 1.383193 1.428689 1.544472 1.561718 1.699476 5.047396 5.060757 5.106990 7.358863 22.222873 22.455532 22.530258 22.536112 22.631060 22.645799 22.743453 31.382538 41.402334 41.436116 41.446190 41.518253 191.596588</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">121.098480 29.116061 29.116910 29.118878 29.118739 22.046979 15.956673 15.953082 15.953792 15.954490 15.955779 15.954111 15.955637 18.408491 17.472002 17.475531 17.477995 2.510977 2.560301 2.851760 2.852892 1.744949 1.907416 1.670295 1.730351 2.213533 1.970651 1.682415 1.813290 1.502882 1.506186 1.693861 1.577888 1.784845 2.230508 1.861440 1.307580 1.688182 2.532574 2.086177 1.202547 1.610673 1.563431 2.319844 1.338074 1.754645 1.708339 2.187109 2.175787 2.151500 2.233305 2.244149 1.842771 3.306497 1.581506 2.230523 2.602844 2.854729 2.263478 2.209172 1.943337 1.472822 1.584697 1.426546 1.604859 1.476518 1.437990 2.055730 1.230372 1.879493 1.363506 1.381724 1.332385 1.575058 1.468805 1.578383 1.511398 1.633936 1.945934 1.936579 1.926437 1.719657 1.902556 1.690815 1.865987 1.806470 1.859262 2.291389 1.876523 2.255782 2.148173 2.339256 2.434109 1.727410 2.470977 2.603278 2.483971 2.272616 3.028226 2.370505 2.274130 2.359145 2.482688 2.663570 2.386042 2.603282 2.595202 2.537997 2.538990 2.717883 2.971291 2.604147 2.614659 2.883311 2.666491 2.627674 2.971304 2.905942 2.968820 2.890739 3.099953 2.942259 3.017171 2.989193 3.151933 3.252026 2.764339 3.324042 2.846324 2.844130 4.690127 3.056121 4.722885 4.762707 5.227691 13.815979 13.883891 13.871920 29.735384 57.410455 57.404228 57.401082 57.404635 57.394548 57.398993 57.384600 80.077446 105.858335 105.853706 105.853411 105.840930 495.380031</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.019807972195D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1697.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 12:16:51 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C C C H H H H H H H</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74104 1.22737 0.97788 1.00505 1.14587 0.58725 1.79787 1.79731 1.79512 0.20950 0.20787 0.20977 0.70550 0.71523 0.67268 0.52074 0.29514 0.43625 1.13286 0.85889 0.97963 1.01693 1.22704 0.80289 1.23448 0.50555 0.27977 0.50144 1.13288 0.85890 0.98005 1.01732 1.13864 1.07145 1.04744 0.45383 0.41936 0.39702 1.13233 0.85944 0.94690 0.89797 1.06643 1.17496 1.21403 0.29361 0.41289 0.46279 1.13255 0.85912 0.97891 0.86123 1.21302 1.08775 1.06859 0.42404 0.23647 0.35835 1.15958 0.83083 0.85250 0.86031 1.11052 1.02445 0.86442 0.46275 0.26449 0.29552 1.17447 0.81373 0.74727 0.63353 0.79430 0.93392 0.82268 -0.00400 0.00530 0.22881 1.17432 0.81393 0.75495 0.44216 0.91603 0.88968 0.81172 -0.17147 -0.17520 0.21046 1.17439 0.81404 0.75774 0.55095 0.91369 0.96103 0.74101 -0.05567 0.17224 0.21290 1.17442 0.81400 0.75896 0.56189 0.90104 0.96371 0.73503 0.03659 0.16573 0.21581 1.17444 0.81412 0.76092 0.53375 0.92026 0.93899 0.73460 0.04059 0.06346 0.22953 1.17442 0.81414 0.75920 0.52797 0.94938 0.91197 0.74292 0.14343 -0.04289 0.23149 1.17462 0.81385 0.80587 0.24046 0.79219 0.90315 0.74575 0.12746 0.12133 0.13657 0.50215 0.18968 0.50922 0.21237 0.51301 0.23640 0.51330 0.23971 0.48527 0.17227 0.47880 0.16792 0.46646 0.13287</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.952577 -0.539489 -0.516868 -0.461335 -0.220049 -0.725364 -0.150008 0.333431 -0.242319 -0.327195 -0.210660 -0.212023 0.138734 0.308174 0.278417 0.250588 0.246988 0.342463 0.353278 0.400661</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09105104e+00 -4.30674901e-01 -1.34982653e+00</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">-2.7732 -1.0947 -3.4309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5453</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.7071 -89.5806 -86.4471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3125 -12.2046 3.1410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8712 -8.0023 -4.8688 -10.3125 -12.2046 3.1410</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.4410 -37.3128 20.2262 -17.0490 -19.1356 -24.8755 1.3845 -17.0749 -9.8758 -4.2606</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1408.2839 -1435.0272 -298.8554 -99.2436 -49.6100 -213.5394 19.2031 45.9204 -6.5093 -422.3782 -305.9967 -266.2640 -17.0036 -10.0839 -24.2577</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">-1023.6553829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.072E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.919E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5694029,-5.9495329,-3.61987,-7.6671084,-9.0738572,2.3352563</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.091051 -0.4306749 -1.3498265</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="1.60899541"
                        y3="1.10518652"
                        z3="0.01793718">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000278269 0.000186341 0.000205252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000381 -0.000124217 -0.000014896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013073 -0.000084721 0.000045956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023750 -0.000004858 0.000023238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011030 0.000075972 -0.000035901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000167284 -0.000036766 -0.000363932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000282127 0.000000199 0.000019121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022699 0.000085813 -0.000014389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000096155 -0.000025937 0.000023516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000026784 0.000013177 0.000015474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036393 -0.000005276 -0.000006240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000033578 0.000001490 -0.000012870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009464 -0.000099417 0.000033415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000902 -0.000003238 -0.000009996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000356 0.000010698 -0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023264 -0.000001227 0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000018414 -0.000004669 0.000002678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000055453 0.000011960 0.000052472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000066135 0.000009192 0.000051843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000599 -0.000004518 -0.000006507</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65848325"
                        y3="2.71182016"
                        z3="0.27277341"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.40530469"
                        y3="0.11834555"
                        z3="1.03573403"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.28586527"
                        y3="-1.76204862"
                        z3="-0.95185809"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.16966593"
                        y3="-3.07346208"
                        z3="0.28681736"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05995078"
                        y3="0.91761236"
                        z3="-1.72780464"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24556871"
                        y3="0.6129927"
                        z3="-0.04312937"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70925686"
                        y3="-0.72336733"
                        z3="-0.05866386"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10728545"
                        y3="1.71431658"
                        z3="0.05580321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1114717"
                        y3="-0.92872153"
                        z3="0.05701019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49981782"
                        y3="1.48513564"
                        z3="0.14035942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.99818871"
                        y3="0.16282119"
                        z3="0.14897266"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.1278777"
                        y3="-1.95384301"
                        z3="-0.18017057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.68156883"
                        y3="2.72320761"
                        z3="0.08999331"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4794897"
                        y3="-1.95959892"
                        z3="0.07004097"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.18466131"
                        y3="2.33596189"
                        z3="0.21323562"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.07468774"
                        y3="-0.01762755"
                        z3="0.2308739"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.88481225"
                        y3="1.49890137"
                        z3="-1.93898207"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13472245"
                        y3="-0.08546685"
                        z3="-1.95656982"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.84875095"
                        y3="-2.58046566"
                        z3="-0.89777284"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.1441999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069436</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7NO4S)]</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="1.6090"
                        y3="1.10519"
                        z3="0.01794"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.65848"
                        y3="2.71182"
                        z3="0.27277"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.40531"
                        y3="0.11835"
                        z3="1.03573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.28587"
                        y3="-1.76205"
                        z3="-0.95186"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.16967"
                        y3="-3.07346"
                        z3="0.28682"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.05995"
                        y3="0.91761"
                        z3="-1.72781"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24557"
                        y3="0.61299"
                        z3="-0.04313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70926"
                        y3="-0.72337"
                        z3="-0.05866"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.10729"
                        y3="1.71432"
                        z3="0.0558"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.11147"
                        y3="-0.92872"
                        z3="0.05701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.49982"
                        y3="1.48514"
                        z3="0.14036"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.99819"
                        y3="0.16282"
                        z3="0.14897"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.12788"
                        y3="-1.95384"
                        z3="-0.18017"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.68157"
                        y3="2.72321"
                        z3="0.08999"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.47949"
                        y3="-1.9596"
                        z3="0.07004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.18466"
                        y3="2.33596"
                        z3="0.21324"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.07469"
                        y3="-0.01763"
                        z3="0.23087"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.88481"
                        y3="1.4989"
                        z3="-1.93898"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.13472"
                        y3="-0.08547"
                        z3="-1.95657"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.84875"
                        y3="-2.58047"
                        z3="-0.89777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/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-26970.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=000069436-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069436</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.000330 0.000099 0.014462 0.004909</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">-3.216319e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">918.7725220075</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="1.608995"
                                 y3="1.105187"
                                 z3="0.017937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.658483"
                                 y3="2.71182"
                                 z3="0.272773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.405305"
                                 y3="0.118346"
                                 z3="1.035734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.285865"
                                 y3="-1.762049"
                                 z3="-0.951858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.169666"
                                 y3="-3.073462"
                                 z3="0.286817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.059951"
                                 y3="0.917612"
                                 z3="-1.727805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.245569"
                                 y3="0.612993"
                                 z3="-0.043129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.709257"
                                 y3="-0.723367"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.107285"
                                 y3="1.714317"
                                 z3="0.055803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.111472"
                                 y3="-0.928722"
                                 z3="0.05701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.499818"
                                 y3="1.485136"
                                 z3="0.140359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.998189"
                                 y3="0.162821"
                                 z3="0.148973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.127878"
                                 y3="-1.953843"
                                 z3="-0.180171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.681569"
                                 y3="2.723208"
                                 z3="0.089993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.47949"
                                 y3="-1.959599"
                                 z3="0.070041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.184661"
                                 y3="2.335962"
                                 z3="0.213236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.074688"
                                 y3="-0.017628"
                                 z3="0.230874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.884812"
                                 y3="1.498901"
                                 z3="-1.938982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.134722"
                                 y3="-0.085467"
                                 z3="-1.95657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.848751"
                                 y3="-2.580466"
                                 z3="-0.897773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 1.627470 0.000000 1.626000 2.804632 0.000000 3.044004 4.653393 2.956274 0.000000 4.549400 6.067274 4.168812 2.317906 0.000000 1.812777 2.717107 2.897455 2.895149 4.995855 0.000000 1.919737 2.851365 2.904437 2.968485 3.701969 2.871646 0.000000 2.953603 4.185278 3.406858 2.420159 2.435870 3.625928 1.414605 0.000000 2.783999 2.948145 3.980663 4.339086 4.884191 3.721207 1.401876 2.472616 0.000000 4.240305 5.245251 4.738726 3.640625 2.902298 4.898498 2.422500 1.421885 2.827375 0.000000 4.128159 4.337482 5.170111 5.105736 5.121706 4.960203 2.424034 2.850124 1.413797 2.446318 0.000000 4.704399 5.310115 5.475954 4.823906 4.300357 5.447640 2.795796 2.463260 2.447721 1.409323 1.413140 0.000000 3.404500 4.931158 3.310448 1.404713 1.249062 3.791218 2.597478 1.493195 3.877720 2.474230 4.339827 3.789577 0.000000 2.805328 2.347207 4.148316 5.007373 5.822557 3.752399 2.158894 3.449891 1.095566 3.922028 2.200316 3.453373 4.754261 0.000000 5.109925 6.243883 5.395520 3.906559 2.573513 5.667197 3.409023 2.162998 3.921837 1.094675 3.445513 2.186309 2.619352 5.016134 0.000000 4.952988 4.858071 6.069765 6.175495 6.193341 5.769342 3.416520 3.944749 2.174102 3.440102 1.094635 2.182073 5.434161 2.535866 4.355412 0.000000 5.797440 6.349873 6.531202 5.759982 4.958876 6.507295 3.890362 3.450801 3.440315 2.171299 2.178694 1.094587 4.645368 4.364091 2.518288 2.516316 0.000000 2.369019 2.804802 3.314332 3.763621 5.932160 1.030965 3.765419 4.625084 4.467931 5.902558 5.772182 6.383915 4.755580 4.281909 6.691273 6.493937 7.445991 0.000000 2.364894 3.608544 3.011418 2.130946 4.389886 1.031548 3.132872 3.478100 4.218943 4.774489 5.323802 5.553533 3.267085 4.473094 5.376846 6.234357 6.583790 1.753045 0.000000 3.805266 5.423529 3.366272 0.994772 2.391716 3.601404 3.913409 3.270524 5.300247 4.395820 6.042921 5.666933 1.966981 5.958788 4.478371 7.123261 6.552031 4.335755 2.725408 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7NO4S</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="1.681751"
                                 y3="-0.31835"
                                 z3="-0.212696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.386088"
                                 y3="-1.774416"
                                 z3="-0.392809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.909512"
                                 y3="0.816745"
                                 z3="-1.354432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.250574"
                                 y3="2.227732"
                                 z3="0.644717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.709483"
                                 y3="2.700729"
                                 z3="-0.498586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.138608"
                                 y3="0.192217"
                                 z3="1.465626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.197139"
                                 y3="-0.638752"
                                 z3="0.016446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.179206"
                                 y3="0.379407"
                                 z3="0.014962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.517936"
                                 y3="-2.002697"
                                 z3="0.061167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.541313"
                                 y3="-0.028023"
                                 z3="0.035551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.879063"
                                 y3="-2.381803"
                                 z3="0.110504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.888314"
                                 y3="-1.392901"
                                 z3="0.089313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.933489"
                                 y3="1.852015"
                                 z3="-0.011067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.290176"
                                 y3="-2.74187"
                                 z3="0.032123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.310059"
                                 y3="0.750901"
                                 z3="0.010628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.143912"
                                 y3="-3.443158"
                                 z3="0.150568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.943138"
                                 y3="-1.684451"
                                 z3="0.110868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.144863"
                                 y3="0.027633"
                                 z3="1.61811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.799467"
                                 y3="1.151352"
                                 z3="1.636315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.409567"
                                 y3="3.197888"
                                 z3="0.492759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 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/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,10,9,8,7,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:20SO1O1OO1NC3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s1;s1;s7;s7;s8;s9;s10s11;s4s5s8;s9;s10;s11;s12;s6;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9005404 0.6940525 0.4472538</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= 4656 NPrTT= 23729 LenC2= 4325 LenP2D= 14641.</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= 152 RedAO= T EigKep= 7.73D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20.</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">-1023.04915533026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.14767275652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098517426263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.84687874016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.300794016361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1022.78802533837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058853401792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.62858084733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.840555508957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.55204310033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.076537746998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.64633791070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094294810375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65481334553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008475434828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65543271787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619372343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65552194326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089225382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65553344672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011503464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65553476141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001314693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542839592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106365488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542860221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542842214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542862873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1023.65542866528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1023.65542867</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">1.019807564468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.247227152677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.284991637536e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   939524096 MDV=   871823117</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823117 LenY=   871799572</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523740 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=69407879.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 3.59D+02 7.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 1.67D+02 2.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 6.74D-01 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 4.29D-04 2.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 1.35D-07 3.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 1.08D-11 2.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 2.41D-15 7.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 63 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 118.03 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">143.227 4.795 139.556 5.013 -3.782 71.299</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.026 -14.080 327.991 9.863 -31.265 158.681</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">PT773.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 12:20:14 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-88.31591 -18.84022 -18.79303 -18.76989 -18.76936 -14.03327 -10.06924 -9.98266 -9.97335 -9.95106 -9.95032 -9.94847 -9.94719 -7.90614 -5.92555 -5.92486 -5.92339 -1.04461 -0.98572 -0.96452 -0.88503 -0.83013 -0.82481 -0.73935 -0.72985 -0.65121 -0.63168 -0.57791 -0.56974 -0.52007 -0.49266 -0.47364 -0.46427 -0.45019 -0.44058 -0.43199 -0.42127 -0.41428 -0.39923 -0.37783 -0.36755 -0.35871 -0.34895 -0.30656 -0.27803 -0.27589 -0.27159 -0.25894 -0.25726 -0.25018 -0.24252 -0.23233</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.11946 -0.09172 -0.08402 -0.04062 -0.02915 -0.01826 0.01188 0.01995 0.06944 0.07389 0.09191 0.10797 0.11214 0.11882 0.14235 0.14969 0.17467 0.18853 0.20361 0.23200 0.23339 0.24616 0.25979 0.27544 0.30371 0.30864 0.32319 0.33358 0.34316 0.34963 0.35764 0.36363 0.38056 0.38160 0.40071 0.41112 0.41638 0.42229 0.43574 0.44036 0.45252 0.48190 0.49533 0.52252 0.55031 0.56678 0.57627 0.59180 0.60275 0.61835 0.62107 0.65371 0.67791 0.67996 0.70505 0.72643 0.74768 0.76646 0.78960 0.80301 0.81893 0.82128 0.83555 0.86107 0.88079 0.90500 0.92404 0.95751 0.96776 0.99344 1.03710 1.05163 1.08757 1.11297 1.12211 1.14876 1.19745 1.26555 1.38319 1.42868 1.54449 1.56172 1.69947 5.04741 5.06073 5.10695 7.35883 22.22286 22.45552 22.53024 22.53610 22.63104 22.64578 22.74343 31.38254 41.40234 41.43612 41.44619 41.51825 191.59658</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O N C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">0.952683 -0.539489 -0.516901 -0.461303 -0.220060 -0.725349 -0.150291 0.333340 -0.242318 -0.327073 -0.210655 -0.211999 0.138771 0.308234 0.278401 0.250611 0.246996 0.342454 0.353285 0.400663</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">0.952683 -0.539489 -0.516901 -0.060640 -0.220060 -0.029611 -0.150291 0.333340 0.065916 -0.048673 0.039956 0.034997 0.138771</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.06807568e+00 5.44901964e-02 1.43310156e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.43226755e+02 4.79475002e+00 1.39556034e+02 5.01260935e+00 -3.78218450e+00 7.12991193e+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">-8.4592 0.0022 0.0024 0.0025 6.6342 13.5472 47.4136 89.9443 113.8804</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">47.2940 89.9254 113.8532 146.6310 161.3118 188.6940 217.4742 232.5376 255.5643 285.2137 325.2401 365.8111 389.5893 410.8283 424.1541 465.1925 504.1829 527.0786 565.1750 604.0807 641.8357 684.8635 748.6388 756.7841 781.5296 793.0357 817.0643 909.6817 924.3090 986.6920 990.9102 1011.8301 1012.4983 1050.4893 1086.4010 1120.8279 1176.4132 1178.4683 1261.5658 1317.0580 1379.1760 1424.6816 1458.0826 1507.9749 1566.9544 1604.9352 1654.0775 3142.5853 3150.6699 3162.3345 3176.8381 3381.8851 3530.6329 3559.7879</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">11.3551 5.6812 5.4747 5.7679 5.7778 8.1854 3.7195 3.4141 6.5416 2.5501 8.5816 4.6372 2.7837 3.3990 9.1931 3.3732 3.7578 3.5865 1.6659 4.0861 5.9846 4.3338 3.6284 3.6549 2.1266 1.5037 5.7357 1.4024 6.7014 1.3832 6.6604 1.3799 4.9478 1.9216 1.4020 1.7554 1.0767 1.6376 1.4370 2.4462 6.4262 2.3748 2.5013 1.1006 6.0055 6.9587 9.0496 1.0874 1.0899 1.0943 1.1008 1.0405 1.0641 1.1022</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0150 0.0271 0.0418 0.0731 0.0886 0.1717 0.1036 0.1088 0.2517 0.1222 0.5348 0.3656 0.2489 0.3380 0.9745 0.4301 0.5628 0.5870 0.3135 0.8785 1.4526 1.1976 1.1981 1.2333 0.7653 0.5572 2.2561 0.6837 3.3733 0.7934 3.8532 0.8324 2.9885 1.2494 0.9749 1.2993 0.8779 1.3399 1.3475 2.5001 7.2018 2.8400 3.1332 1.4746 8.6878 10.5606 14.5879 6.3271 6.3746 6.4478 6.5456 7.0115 7.8148 8.2293</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">3.7590 0.5611 2.2428 6.9677 4.0837 0.8874 6.5686 18.4466 3.2304 9.7156 15.7840 6.2124 53.2277 11.1461 59.8260 78.6588 42.3052 7.1909 85.6678 38.5925 11.0593 69.0519 21.0108 9.6260 135.1553 60.1002 42.9960 1.0319 82.1132 3.4183 56.9516 0.2067 86.6672 60.1939 41.7678 15.4816 8.9525 109.9690 0.1941 84.7025 2.6844 27.1058 6.6211 31.1235 10.3875 21.3913 278.5883 8.9068 0.5913 2.1055 17.6242 29.9972 61.1452 60.6150</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">-0.04 0.03 -0.02 0.01 0.09 -0.28 -0.18 0.23 0.14 -0.13 -0.04 0.32 0.30 -0.05 -0.45 0.01 -0.18 0.03 0.00 -0.04 0.04 0.02 -0.03 -0.02 0.00 -0.03 0.13 0.01 0.00 -0.01 -0.01 -0.01 0.16 0.00 0.00 0.09 0.09 -0.04 -0.10 -0.01 -0.04 0.15 0.02 0.00 -0.07 -0.03 0.00 0.23 0.00 0.02 0.11 0.04 -0.09 -0.05 -0.07 -0.23 0.19 -0.03 -0.06 0.30 0.02 0.01 -0.02 0.00 0.01 -0.08 0.24 0.12 0.14 0.03 0.02 -0.18 -0.06 -0.02 -0.06 -0.21 -0.17 0.11 -0.01 0.01 -0.13 -0.02 0.01 0.00 0.00 0.01 -0.15 -0.01 0.00 0.19 0.01 0.00 0.02 0.00 -0.01 0.23 -0.03 0.01 -0.07 0.01 0.02 -0.25 -0.02 -0.01 0.31 0.03 0.00 0.02 0.01 -0.01 0.39 -0.24 -0.24 0.25 -0.15 -0.15 0.13 0.08 -0.01 -0.28 0.01 0.01 0.00 -0.08 -0.01 -0.16 0.09 0.09 0.10 0.01 -0.07 -0.13 -0.12 0.06 0.14 0.09 -0.16 0.04 0.00 0.04 0.05 -0.03 0.01 -0.13 0.03 0.04 0.25 -0.02 -0.02 -0.24 0.03 0.01 0.21 0.01 -0.02 -0.09 -0.06 0.02 -0.04 0.04 0.06 0.40 -0.04 -0.04 -0.41 0.06 0.01 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                        inline="InChI=1S/C7H7NO4S/c8-13(11,12)6-4-2-1-3-5(6)7(9)10/h1-4,9H,8H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
