<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.02926"
                        y3="0.22634"
                        z3="-0.0517"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.70818"
                        y3="-0.9812"
                        z3="-0.48535"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.32207"
                        y3="1.50645"
                        z3="-0.66655"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.66728"
                        y3="1.36865"
                        z3="-0.00608"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.81923"
                        y3="-0.77719"
                        z3="0.00668"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.44937"
                        y3="0.41239"
                        z3="1.60917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.33587"
                        y3="-0.04278"
                        z3="-0.03736"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.42921"
                        y3="-0.48422"
                        z3="-0.01085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83473"
                        y3="-1.35065"
                        z3="-0.0056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44709"
                        y3="1.0403"
                        z3="-0.0650"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.46391"
                        y3="-1.58393"
                        z3="0.00841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.07152"
                        y3="0.83183"
                        z3="-0.05004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.88356"
                        y3="0.17227"
                        z3="0.00473"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.23027"
                        y3="-0.44131"
                        z3="0.0181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.32071"
                        y3="0.34194"
                        z3="0.01054"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.71117"
                        y3="-0.17564"
                        z3="0.0215"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.52808"
                        y3="-2.20107"
                        z3="-0.00134"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.83466"
                        y3="2.06571"
                        z3="-0.10876"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.09153"
                        y3="-2.60452"
                        z3="0.03137"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61627"
                        y3="1.68593"
                        z3="-0.07105"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.06387"
                        y3="-1.77118"
                        z3="0.02042"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.03054"
                        y3="-0.30403"
                        z3="2.03741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.76733"
                        y3="1.32683"
                        z3="1.92139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.29897"
                        y3="-1.52667"
                        z3="0.03305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.22366"
                        y3="1.43775"
                        z3="-0.00504"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.26684"
                        y3="0.1633"
                        z3="-0.86828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.26555"
                        y3="0.19558"
                        z3="0.89897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.77532"
                        y3="-1.27267"
                        z3="0.04137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/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-24748.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=000280946.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 7 13 8 13 21 22 23 9 10 11 12 11 17 12 18 19 20 14 15 24 16 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4516 1.45 1.7232 1.7147 1.2158 1.4207 1.4263 1.0237 1.0171 1.0172 1.4009 1.4013 1.4168 1.4086 1.3906 1.0973 1.3914 1.0971 1.0866 1.0968 1.48 1.3426 1.0876 1.4837 1.1002 1.1024 1.1023 1.0991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 2 3 3 6 8 8 13 1 1 22 1 1 9 5 5 11 7 7 11 7 7 12 8 8 9 8 8 10 4 4 5 13 13 15 14 14 16 15 15 15 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 6 7 6 7 7 13 21 21 22 23 23 9 10 10 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 5 14 14 15 24 24 16 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">120.8831 105.291 109.5011 105.3162 109.9703 104.4563 126.3583 115.7347 117.9069 117.9745 117.9746 108.9871 119.9985 120.3236 119.677 117.1636 122.7389 120.0972 120.6282 119.8416 119.5276 120.7318 119.942 119.3236 119.4096 120.8818 119.7084 119.4538 120.3416 120.2044 121.4877 124.7441 113.7681 119.811 118.1204 122.0686 123.8894 120.6294 115.4812 111.048 111.0827 113.767 106.5865 106.9804 107.0007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 2 3 3 7 7 2 2 3 3 6 6 13 13 21 21 8 8 21 21 1 1 10 10 1 1 9 9 5 5 12 12 5 5 11 11 7 7 17 17 7 7 18 18 4 4 5 5 13 13 24 24 14 14 14 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">22 23 22 23 22 23 9 10 9 10 9 10 11 12 11 12 4 14 4 14 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 15 24 15 24 16 25 16 25 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-2.4058 131.9611 -131.2055 3.1615 112.927 -112.7061 19.522 -160.1115 154.5985 -25.035 -92.8251 87.5414 179.3792 -0.8232 -0.7251 179.0725 -0.3853 179.6646 179.721 -0.2291 179.9015 -0.6855 -0.4626 178.9505 -179.8271 0.7705 0.5382 -178.8642 -179.9074 0.2493 0.2893 -179.5539 179.9921 -0.1546 -0.216 179.6372 0.0517 179.8968 -179.3632 0.482 -0.1989 179.9476 179.2071 -0.6463 0.407 -179.6453 -179.6448 0.3029 179.945 -0.0297 -0.0006 -179.9753 -120.4833 121.0811 0.2728 59.4925 -58.9431 -179.7514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6506 LenP2D= 21017.</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= 192 RedAO= T EigKep= 5.24D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 11 out of a maximum of 141</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="78">0.00850 0.00981 0.01031 0.01345 0.01353 0.01381 0.01419 0.01704 0.01718 0.01798 0.01860 0.01953 0.01958 0.02035 0.02077 0.02118 0.02143 0.02151 0.02192 0.02832 0.04948 0.07154 0.07487 0.10039 0.10858 0.11090 0.13542 0.15855 0.15919 0.15991 0.15995 0.16000 0.16001 0.16002 0.16005 0.16009 0.16015 0.16214 0.17148 0.19065 0.21781 0.21989 0.22001 0.22157 0.23055 0.23658 0.24941 0.24997 0.25159 0.25614 0.28170 0.33421 0.33455 0.33660 0.33764 0.33835 0.33992 0.34007 0.34367 0.34917 0.35098 0.35204 0.36918 0.40577 0.41521 0.41875 0.42548 0.43744 0.44545 0.44742 0.44796 0.45976 0.47538 0.53948 0.55848 0.57030 0.95535 0.95830</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.55906150D-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">0.00097837 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000282 0.00000244 0.00000244</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">3.08228 3.07952 3.48677 3.53683 2.39778 2.67350 2.66242 1.93313 1.95412 1.95402 2.65459 2.65219 2.69303 2.69229 2.65574 2.06794 2.66229 2.06850 2.07289 2.06146 2.81772 2.57343 2.07772 2.84161 2.07984 2.09294 2.09292 2.08508 2.15698 1.84842 1.87784 1.85540 1.88420 1.81214 2.24652 2.01550 2.02116 1.87835 1.88098 1.97363 2.06079 2.07318 2.14898 2.04654 2.14415 2.09245 2.05737 2.10285 2.12265 2.07478 2.10045 2.10768 2.10614 2.09449 2.08255 2.08656 2.08100 2.11563 2.14721 2.15814 1.97783 2.10793 2.07404 2.10121 2.19332 2.03497 2.05489 1.92955 1.92984 1.96189 1.85364 1.89245 1.89269 0.11953 2.25335 -2.20270 -0.06888 2.09509 -2.05427 0.34800 -2.77094 2.71228 -0.40666 -1.60627 1.55797 3.13865 -0.01319 -0.00357 3.12779 -0.00270 3.13831 3.13951 -0.00266 -3.12656 -0.01147 -0.00867 3.10642 3.12765 0.01108 0.00992 -3.10665 -3.13981 0.00443 0.01170 -3.12724 -3.14149 -0.00150 -0.01040 3.12959 -0.00231 3.13665 -3.11709 0.02187 -0.00010 -3.14005 3.11636 -0.02360 0.00023 3.14029 -3.14079 -0.00072 3.14015 -0.00086 0.00011 -3.14089 -2.11647 2.11893 0.00097 1.02452 -1.02326 -3.14122</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">-0.00027 -0.00023 0.00010 0.00034 0.00011 0.00007 -0.00005 0.00001 -0.00006 -0.00007 -0.00009 -0.00008 -0.00002 -0.00005 0.00006 -0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00006 -0.00005 0.00011 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00006 0.00005 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">-0.00034 -0.00030 0.00156 0.00029 0.00015 0.00004 -0.00006 0.00005 -0.00038 -0.00038 -0.00018 -0.00013 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00010 -0.00001 -0.00021 -0.00006 -0.00012 -0.00007 -0.00006 -0.00006 -0.00006 -0.00007 -0.00018 -0.00011 0.00024 0.00015 0.00028 -0.00047 0.00001 -0.00002 0.00001 -0.00059 -0.00047 0.00024 -0.00016 -0.00007 0.00023 -0.00007 0.00003 0.00004 -0.00008 0.00018 -0.00010 -0.00015 0.00018 -0.00002 -0.00006 0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00014 -0.00011 0.00025 -0.00011 -0.00007 0.00018 -0.00016 0.00021 -0.00005 0.00005 0.00004 0.00015 0.00003 -0.00013 -0.00014 0.00104 0.00067 0.00124 0.00087 0.00108 0.00070 0.00046 0.00038 0.00063 0.00055 0.00069 0.00061 -0.00017 0.00017 -0.00015 0.00019 0.00000 0.00013 -0.00002 0.00011 -0.00033 0.00004 -0.00025 0.00012 0.00031 -0.00010 0.00023 -0.00018 0.00013 0.00012 -0.00020 -0.00021 -0.00017 -0.00002 0.00018 0.00033 0.00023 0.00024 -0.00015 -0.00014 -0.00019 -0.00034 0.00023 0.00007 0.00013 0.00011 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00009 -0.00004 0.00000 -0.00009 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">-0.00021 -0.00017 0.00048 0.00086 0.00007 0.00014 -0.00008 -0.00002 0.00024 0.00023 -0.00007 -0.00010 -0.00002 -0.00009 0.00012 -0.00006 0.00011 -0.00005 0.00003 0.00005 0.00002 0.00001 0.00003 -0.00008 0.00002 0.00004 0.00005 0.00006 0.00004 -0.00038 0.00018 0.00012 0.00005 -0.00002 -0.00007 -0.00013 0.00020 -0.00035 -0.00014 -0.00060 -0.00012 -0.00013 0.00025 -0.00006 -0.00009 0.00014 -0.00013 0.00013 -0.00001 -0.00016 0.00010 0.00004 -0.00008 0.00004 0.00004 -0.00003 -0.00008 0.00011 -0.00005 0.00002 0.00003 0.00007 -0.00002 -0.00006 -0.00005 0.00013 -0.00008 0.00004 0.00005 -0.00002 0.00000 -0.00004 -0.00004 0.00215 0.00115 0.00228 0.00128 0.00220 0.00119 0.00052 0.00060 0.00075 0.00083 0.00089 0.00097 0.00046 -0.00045 0.00030 -0.00060 -0.00041 -0.00010 -0.00025 0.00006 0.00055 -0.00008 0.00046 -0.00016 -0.00052 0.00018 -0.00043 0.00027 -0.00044 -0.00041 0.00044 0.00047 0.00053 0.00016 -0.00040 -0.00077 -0.00046 -0.00049 0.00017 0.00014 0.00039 0.00077 -0.00031 0.00006 0.00014 0.00019 -0.00017 -0.00012 0.00005 0.00005 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">-0.00055 -0.00048 0.00204 0.00115 0.00022 0.00019 -0.00014 0.00002 -0.00015 -0.00016 -0.00025 -0.00023 -0.00004 -0.00010 0.00015 -0.00005 0.00011 -0.00004 -0.00006 0.00005 -0.00019 -0.00005 -0.00009 -0.00015 -0.00004 -0.00001 -0.00001 -0.00001 -0.00014 -0.00049 0.00043 0.00026 0.00032 -0.00049 -0.00006 -0.00015 0.00021 -0.00095 -0.00062 -0.00039 -0.00028 -0.00020 0.00048 -0.00013 -0.00006 0.00018 -0.00020 0.00031 -0.00011 -0.00030 0.00028 0.00002 -0.00014 0.00006 0.00008 -0.00001 -0.00006 0.00007 -0.00018 -0.00009 0.00027 -0.00004 -0.00009 0.00013 -0.00021 0.00034 -0.00013 0.00009 0.00009 0.00013 0.00003 -0.00017 -0.00018 0.00319 0.00182 0.00352 0.00215 0.00327 0.00190 0.00098 0.00097 0.00138 0.00138 0.00158 0.00157 0.00029 -0.00027 0.00015 -0.00041 -0.00041 0.00003 -0.00026 0.00017 0.00022 -0.00003 0.00021 -0.00004 -0.00021 0.00008 -0.00020 0.00009 -0.00031 -0.00029 0.00023 0.00026 0.00036 0.00014 -0.00022 -0.00044 -0.00023 -0.00025 0.00002 0.00000 0.00020 0.00042 -0.00008 0.00014 0.00027 0.00030 -0.00017 -0.00014 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00014 -0.00006 0.00002 -0.00013 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">3.08173 3.07904 3.48881 3.53798 2.39801 2.67369 2.66228 1.93315 1.95397 1.95386 2.65434 2.65196 2.69299 2.69219 2.65589 2.06789 2.66240 2.06845 2.07282 2.06150 2.81753 2.57339 2.07763 2.84146 2.07980 2.09293 2.09291 2.08507 2.15684 1.84793 1.87827 1.85566 1.88452 1.81164 2.24646 2.01535 2.02137 1.87740 1.88036 1.97324 2.06051 2.07298 2.14946 2.04641 2.14410 2.09263 2.05717 2.10316 2.12254 2.07447 2.10073 2.10770 2.10601 2.09455 2.08263 2.08654 2.08094 2.11570 2.14703 2.15805 1.97810 2.10789 2.07395 2.10134 2.19311 2.03531 2.05476 1.92964 1.92994 1.96202 1.85368 1.89228 1.89251 0.12272 2.25517 -2.19918 -0.06673 2.09836 -2.05237 0.34898 -2.76997 2.71366 -0.40529 -1.60469 1.55955 3.13894 -0.01346 -0.00341 3.12738 -0.00311 3.13834 3.13925 -0.00249 -3.12635 -0.01150 -0.00846 3.10638 3.12744 0.01116 0.00972 -3.10656 -3.14013 0.00414 0.01194 -3.12698 -3.14113 -0.00136 -0.01062 3.12915 -0.00254 3.13640 -3.11707 0.02186 0.00010 -3.13963 3.11627 -0.02346 0.00049 3.14059 -3.14096 -0.00086 3.14017 -0.00084 0.00010 -3.14091 -2.11646 2.11879 0.00091 1.02455 -1.02339 -3.14127</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">0.000342 0.000054 0.005215 0.000978</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">-7.430143e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 7 13 8 13 21 22 23 9 10 11 12 11 17 12 18 19 20 14 15 24 16 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6311 1.6296 1.8451 1.8716 1.2689 1.4148 1.4089 1.023 1.0341 1.034 1.4047 1.4035 1.4251 1.4247 1.4054 1.0943 1.4088 1.0946 1.0969 1.0909 1.4911 1.3618 1.0995 1.5037 1.1006 1.1075 1.1075 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 2 3 3 6 8 8 13 1 1 22 1 1 9 5 5 11 7 7 11 7 7 12 8 8 9 8 8 10 4 4 5 13 13 15 14 14 16 15 15 15 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 6 7 6 7 7 13 21 21 22 23 23 9 10 10 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 5 14 14 15 24 24 16 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">123.5857 105.9065 107.5926 106.3069 107.9569 103.8277 128.7161 115.4798 115.8041 107.6217 107.7719 113.0806 118.0747 118.7842 123.1275 117.258 122.8509 119.8885 117.8787 120.4843 121.619 118.8761 120.3469 120.7613 120.6732 120.0055 119.3211 119.5509 119.2325 121.2166 123.0263 123.6522 113.3215 120.7756 118.8337 120.3906 125.6679 116.5953 117.7368 110.5551 110.5718 112.4081 106.206 108.4295 108.4431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 3 3 7 7 2 2 3 3 6 6 13 13 21 21 8 8 21 21 1 1 10 10 1 1 9 9 5 5 12 12 5 5 11 11 7 7 17 17 7 7 18 18 4 4 5 5 13 13 24 24 14 14 14 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">22 23 22 23 22 23 9 10 9 10 9 10 11 12 11 12 4 14 4 14 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 15 24 15 24 16 25 16 25 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">6.8484 129.1076 -126.2057 -3.9465 120.0399 -117.701 19.939 -158.7634 155.4023 -23.3001 -92.0323 89.2654 179.8312 -0.7554 -0.2043 179.2091 -0.1549 179.812 179.8806 -0.1524 -179.1389 -0.657 -0.497 177.985 179.2012 0.6351 0.5684 -177.9977 -179.8979 0.2538 0.6705 -179.1778 -179.9942 -0.0861 -0.5957 179.3124 -0.1326 179.7167 -178.5963 1.253 -0.0057 -179.9119 178.5543 -1.3519 0.0129 179.9253 -179.9538 -0.0414 179.9173 -0.049 0.0063 -179.96 -121.265 121.4055 0.0556 58.701 -58.6285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.029264"
                                 y3="0.22634"
                                 z3="-0.051699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.708176"
                                 y3="-0.981199"
                                 z3="-0.485351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.322066"
                                 y3="1.506449"
                                 z3="-0.666549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.667283"
                                 y3="1.368649"
                                 z3="-0.006084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.819232"
                                 y3="-0.777191"
                                 z3="0.006678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.449366"
                                 y3="0.412389"
                                 z3="1.609165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.335868"
                                 y3="-0.042782"
                                 z3="-0.037361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.429209"
                                 y3="-0.484218"
                                 z3="-0.01085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.834731"
                                 y3="-1.350648"
                                 z3="-0.005603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.447086"
                                 y3="1.040303"
                                 z3="-0.065002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.463908"
                                 y3="-1.583933"
                                 z3="0.008407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.071517"
                                 y3="0.831829"
                                 z3="-0.050035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.883559"
                                 y3="0.172268"
                                 z3="0.004734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.230266"
                                 y3="-0.441311"
                                 z3="0.018102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.320713"
                                 y3="0.341941"
                                 z3="0.010541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.711175"
                                 y3="-0.175636"
                                 z3="0.021495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.528078"
                                 y3="-2.201075"
                                 z3="-0.001343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.834658"
                                 y3="2.065714"
                                 z3="-0.108757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.091529"
                                 y3="-2.604524"
                                 z3="0.031368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.616274"
                                 y3="1.685926"
                                 z3="-0.071047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.063872"
                                 y3="-1.771175"
                                 z3="0.02042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.030541"
                                 y3="-0.304026"
                                 z3="2.037414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.76733"
                                 y3="1.326827"
                                 z3="1.921394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.298966"
                                 y3="-1.526673"
                                 z3="0.033048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.223664"
                                 y3="1.437754"
                                 z3="-0.005036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.266836"
                                 y3="0.163299"
                                 z3="-0.868283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.265548"
                                 y3="0.195575"
                                 z3="0.898969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.775323"
                                 y3="-1.272672"
                                 z3="0.041366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.451594 0.000000 1.449984 2.523947 0.000000 6.793430 7.755571 7.021838 0.000000 5.934255 6.549104 6.586637 2.307376 0.000000 1.723244 2.529045 2.528250 7.360038 6.578631 0.000000 1.714708 2.590206 2.596339 5.198522 4.219734 2.717554 0.000000 4.514924 5.183133 5.193006 2.905532 1.420670 5.218127 2.800218 0.000000 2.702775 2.936552 3.845346 5.259535 3.698709 3.542893 1.400950 2.424078 0.000000 2.707463 3.859776 2.973997 4.127870 3.738617 3.494395 1.401346 2.418177 2.422900 0.000000 3.999058 4.315194 4.989129 4.303755 2.421480 4.736201 2.425175 1.416828 1.390602 2.803327 0.000000 4.003796 4.997517 4.347685 2.791260 2.483363 4.700472 2.427425 1.408631 2.806083 1.391357 2.448120 0.000000 6.913265 7.694486 7.358783 1.215821 1.426278 7.510236 5.224025 2.540679 4.957988 4.417333 3.780184 3.028282 0.000000 8.286764 8.968873 8.798005 2.391538 2.434344 8.865455 6.578451 3.801409 6.132833 5.868084 4.831247 4.486743 1.479959 0.000000 9.350899 10.127943 9.736412 2.845188 3.675982 9.900253 7.666390 4.960827 7.352924 6.804155 6.096789 5.414776 2.443060 1.342615 0.000000 10.748208 11.458944 11.181915 4.328815 4.928813 11.288230 9.048210 6.289624 8.626349 8.248831 7.311996 6.857479 3.843431 2.495096 1.483708 0.000000 2.854547 2.544639 4.172125 6.303549 4.574562 3.621502 2.167134 3.419537 1.097258 3.417474 2.154474 3.903277 5.909197 6.983721 8.250490 9.458685 0.000000 2.864061 4.205069 2.609810 4.556744 4.631020 3.538564 2.168424 3.411280 3.417919 1.097084 3.900334 2.152809 5.085233 6.563884 7.361043 8.835829 4.324102 0.000000 4.850407 4.920936 5.940087 4.837205 2.644005 5.530095 3.406509 2.183723 2.147632 3.889934 1.086646 3.437375 4.069697 4.832968 6.162342 7.223322 2.469942 4.986909 0.000000 4.869475 5.969503 4.977352 2.076421 2.742279 5.486868 3.421214 2.179023 3.902882 2.162018 3.444573 1.096804 2.727175 4.194523 4.893332 6.373523 5.000058 2.480469 4.349648 0.000000 6.412611 6.836702 7.210752 3.197390 1.023739 7.050839 4.727409 2.080711 3.921304 4.498726 2.534734 3.367563 2.109290 2.542008 3.882315 4.913570 4.612081 5.471466 2.310918 3.749060 0.000000 2.376602 2.631886 3.330341 8.138195 7.160109 1.017060 3.410895 5.834100 3.934786 4.366752 5.158408 5.499048 8.184841 9.479399 10.567589 11.914206 3.744015 4.520551 5.806062 6.347601 7.520072 0.000000 2.376743 3.335102 2.632104 7.680520 7.174666 1.017244 3.409481 5.832450 4.413879 3.879676 5.536378 5.116856 7.971367 9.365125 10.314551 11.731287 4.599702 3.642531 6.394594 5.751692 7.738000 1.656026 0.000000 8.511149 9.038522 9.165776 3.323674 2.590656 9.098210 6.799111 4.007949 6.136344 6.294132 4.763282 4.966946 2.211465 1.087637 2.129834 2.764812 6.860359 7.109620 4.520864 4.888133 2.248463 9.620398 9.690513 0.000000 9.332008 10.233449 9.568870 2.557315 4.061561 9.860250 7.703217 5.165347 7.589211 6.682849 6.440439 5.329926 2.660384 2.125620 1.100212 2.194634 8.563328 7.086960 6.677770 4.614541 4.503572 10.599723 10.175628 3.105534 0.000000 11.325752 12.035673 11.668222 4.832406 5.597005 11.977862 9.640790 6.921533 9.266864 8.794705 7.974071 7.414033 4.469380 3.220557 2.142811 1.102425 10.113466 9.329162 7.913012 6.869058 5.621638 12.644641 12.407951 3.532231 2.558121 0.000000 11.334791 12.110789 11.766139 4.831073 5.604000 11.738424 9.649908 6.930038 9.274920 8.806407 7.981494 7.425493 4.472363 3.224048 2.143154 1.102310 10.122727 9.344875 7.919588 6.882944 5.630043 12.358781 12.129107 3.537876 2.555293 1.767547 0.000000 10.908474 11.499267 11.461968 4.884140 4.980918 11.458231 9.194163 6.395119 8.610535 8.542200 7.245994 7.163553 4.151508 2.677502 2.173434 1.099090 9.349707 9.235753 6.994826 6.833727 4.737796 12.012531 11.980181 2.489363 3.123493 1.769480 1.769619 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74090 1.22759 0.97473 1.00650 1.15706 0.38904 1.80105 1.80112 1.79718 0.20783 0.20675 0.20926 0.76682 0.76882 0.71105 0.45862 0.19032 0.45988 1.13253 0.85906 0.95642 1.01529 1.18322 1.03774 1.19285 0.42463 0.32701 0.44196 1.13253 0.85906 0.95692 1.01618 1.23731 1.00612 1.16973 0.45869 0.30713 0.41922 1.13241 0.85927 0.96927 0.83673 1.31680 1.07565 1.03061 0.43386 0.19966 0.37336 1.15917 0.83107 0.82271 0.77117 0.96493 0.98253 1.15978 0.14713 0.17031 0.49435 1.15926 0.83119 0.82513 0.79889 1.16825 0.98456 0.95961 0.54897 0.25878 0.28253 1.17418 0.81392 0.74790 0.53343 0.85923 0.95246 0.88086 -0.10546 0.03851 0.24224 1.17442 0.81405 0.77088 0.30346 0.82291 0.95966 0.78600 -0.10134 -0.23033 0.19193 1.17437 0.81403 0.75423 0.53018 0.93978 0.93461 0.74687 0.00991 0.08443 0.20687 1.17437 0.81397 0.75343 0.55594 0.92762 0.95095 0.73964 -0.04723 0.14476 0.20941 1.17430 0.81408 0.74729 0.54479 0.92075 0.92579 0.79944 0.11163 0.14692 0.25801 1.17432 0.81404 0.75145 0.55332 0.94101 0.93345 0.76775 0.03033 0.11684 0.22801 1.17450 0.81406 0.79660 0.19642 0.90469 0.85982 0.74760 0.07643 0.03919 0.14893 1.17435 0.81406 0.75521 0.49855 0.90578 0.92861 0.80665 0.07537 0.14182 0.27895 1.17449 0.81410 0.76741 0.47313 0.92207 0.95986 0.68736 -0.03435 0.09201 0.19146 1.17417 0.81434 0.72680 0.70945 0.89170 0.92919 0.92631 0.14317 0.21620 0.21717 0.50852 0.21667 0.50879 0.21821 0.51831 0.24314 0.49983 0.18067 0.49721 0.20055 0.48827 0.16773 0.48815 0.16733 0.51905 0.25543 0.50924 0.22981 0.50624 0.25490 0.50636 0.25525 0.51245 0.25767</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.5226 -3.3747 2.9939</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9307</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4423 -97.4746 -104.1283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7500 17.4488 1.6888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9061 0.8738 -5.7799 7.7500 17.4488 1.6888</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-311.0637 -23.1806 -6.7589 -40.7106 -5.7234 93.0112 -8.1631 2.3434 6.5664 9.1495</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7382.6177 -574.5730 -248.0969 -20.5377 457.8064 -47.7863 7.8318 -12.6549 1.7827 -1517.1612 -1341.7549 -148.6871 39.2128 30.1247 -23.9199</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="4.150919"
                                 y3="0.206063"
                                 z3="-0.033653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.828559"
                                 y3="-1.188185"
                                 z3="-0.54088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.451153"
                                 y3="1.65497"
                                 z3="-0.716415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.767753"
                                 y3="1.476911"
                                 z3="-0.032736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.855829"
                                 y3="-0.69327"
                                 z3="0.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.602844"
                                 y3="0.3692"
                                 z3="1.747812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.296398"
                                 y3="-0.044455"
                                 z3="-0.003558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.466751"
                                 y3="-0.425078"
                                 z3="0.007335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.807633"
                                 y3="-1.36092"
                                 z3="0.03313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.461408"
                                 y3="1.082802"
                                 z3="-0.046391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.414354"
                                 y3="-1.544745"
                                 z3="0.036963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.065067"
                                 y3="0.895753"
                                 z3="-0.041021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.92953"
                                 y3="0.218719"
                                 z3="-0.005032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.265943"
                                 y3="-0.442435"
                                 z3="0.008157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.409374"
                                 y3="0.296991"
                                 z3="-0.009743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.80908"
                                 y3="-0.252469"
                                 z3="-0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.498304"
                                 y3="-2.209729"
                                 z3="0.03277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.891432"
                                 y3="2.087576"
                                 z3="-0.106896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.006928"
                                 y3="-2.562925"
                                 z3="0.060578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.619206"
                                 y3="1.744658"
                                 z3="-0.074777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.112776"
                                 y3="-1.683158"
                                 z3="0.039256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.26803"
                                 y3="-0.389886"
                                 z3="1.972811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.002337"
                                 y3="1.312729"
                                 z3="1.886956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.314027"
                                 y3="-1.540625"
                                 z3="0.031185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.288563"
                                 y3="1.390694"
                                 z3="-0.033214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.365982"
                                 y3="0.087563"
                                 z3="-0.895809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.370532"
                                 y3="0.126871"
                                 z3="0.875172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.827822"
                                 y3="-1.35542"
                                 z3="0.02339">
                              <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="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.631074 0.000000 1.629612 2.873461 0.000000 7.034421 8.066281 7.253394 0.000000 6.073899 6.725745 6.769645 2.354490 0.000000 1.845120 2.777500 2.783636 7.663099 6.770809 0.000000 1.871607 2.829959 2.835345 5.287820 4.202656 2.925423 0.000000 4.660783 5.378027 5.388524 2.985595 1.414755 5.418573 2.789262 0.000000 2.819732 3.079824 4.079903 5.384401 3.723844 3.707649 1.404748 2.459530 0.000000 2.828834 4.091406 3.116870 4.247507 3.763288 3.687413 1.403479 2.448344 2.469408 0.000000 4.127013 4.466122 5.205910 4.388743 2.424705 4.912600 2.407198 1.425088 1.405359 2.829713 0.000000 4.143660 5.223362 4.502257 2.891830 2.493600 4.905976 2.421618 1.424698 2.852124 1.408824 2.466600 0.000000 7.080519 7.902813 7.552706 1.268852 1.408895 7.735100 5.232551 2.545567 4.993739 4.475343 3.780625 3.070388 0.000000 8.441911 9.141528 8.995103 2.435187 2.423143 9.074168 6.574408 3.799232 6.142683 5.927215 4.808440 4.533301 1.491073 0.000000 9.560756 10.358722 9.978652 2.893251 3.689030 10.165566 7.713336 4.995118 7.405113 6.915670 6.108190 5.507177 2.481083 1.361803 0.000000 10.969636 11.687677 11.443039 4.395918 4.972854 11.561853 9.107855 6.344683 8.687782 8.377708 7.338216 6.969500 3.908061 2.550239 1.503716 0.000000 2.927730 2.608201 4.394405 6.428605 4.610685 3.744507 2.174970 3.460806 1.094305 3.452851 2.187481 3.945898 5.946442 6.991350 8.295591 9.511015 0.000000 2.941214 4.421048 2.666615 4.699619 4.667984 3.707360 2.172611 3.447827 3.452356 1.094602 3.923801 2.181832 5.171526 6.657887 7.517806 9.010325 4.342193 0.000000 4.984861 5.049731 6.176204 4.901820 2.639602 5.706712 3.404185 2.190342 2.165204 3.926612 1.096925 3.460659 4.045323 4.770393 6.125390 7.197219 2.516441 5.020614 0.000000 5.012291 6.204591 5.111583 2.165574 2.735123 5.699431 3.421512 2.176636 3.942817 2.183532 3.449769 1.090875 2.769649 4.253111 5.004567 6.504500 5.036627 2.534152 4.354956 0.000000 6.542809 6.983100 7.402655 3.228035 1.022967 7.227094 4.704041 2.072000 3.933635 4.520250 2.530919 3.376423 2.070310 2.485254 3.845900 4.909557 4.641054 5.502134 2.295124 3.740813 0.000000 2.372550 2.673772 3.475725 8.490050 7.394057 1.034074 3.585520 6.062346 4.084069 4.553719 5.351577 5.725313 8.454718 9.734437 10.881603 12.238095 3.840178 4.675940 6.004825 6.588508 7.738700 0.000000 2.374523 3.489864 2.682997 8.005403 7.386504 1.034022 3.569047 6.038532 4.559738 4.040900 5.712900 5.316728 8.227454 9.618290 10.631694 12.063307 4.702754 3.775389 6.581068 5.969648 7.938146 1.725358 0.000000 8.643520 9.167243 9.359440 3.391249 2.600191 9.279269 6.777718 4.005814 6.124297 6.343819 4.728386 5.011748 2.239070 1.099483 2.139695 2.808143 6.845112 7.189620 4.440340 4.945303 2.205875 9.844284 9.918677 0.000000 9.513526 10.452966 9.767225 2.522284 4.016087 10.102250 7.719597 5.152528 7.611293 6.757003 6.414436 5.376466 2.634266 2.099482 1.100605 2.238973 8.579202 7.214112 6.609246 4.682939 4.420344 10.892027 10.468800 3.089741 0.000000 11.549735 12.266228 11.921981 4.880460 5.639341 12.260541 9.704388 6.976953 9.333608 8.923835 8.004257 7.523585 4.526897 3.272354 2.158075 1.107538 10.170741 9.503797 7.893008 6.995646 5.621919 12.964382 12.736567 3.581165 2.599594 0.000000 11.557512 12.351210 12.025825 4.881852 5.641228 12.007580 9.708299 6.979971 9.336020 8.931196 8.006332 7.531184 4.528321 3.273271 2.158276 1.107525 10.176605 9.518025 7.894650 7.007143 5.623074 12.696657 12.470680 3.582609 2.599424 1.771422 0.000000 11.089375 11.671228 11.697223 4.950697 5.015897 11.687945 9.217958 6.428765 8.635462 8.640667 7.244662 7.251472 4.204212 2.719742 2.177970 1.103377 9.365178 9.375317 6.940696 6.940247 4.726449 12.289919 12.269660 2.520620 3.148596 1.793528 1.793671 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7663147 0.1498466 0.1431622</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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6434 LenP2D= 20684.</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= 192 RedAO= T EigKep= 6.12D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-1119.65981339857</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.56953778487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090275613697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.06920493912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499667154250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.12495995917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055755020041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.26264339849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137683439327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27197344003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009330041536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27430029477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002326854738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27453419552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233900752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27456848395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034288426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27457105726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002573315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443064195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000140415313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443047717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000164775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443084130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443093012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443094404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443094497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443094496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.27443094499</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">-1120.27443094</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.117637783908e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.962373533554e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559378333766e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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">-2.56619150e+00 -1.32769782e+00 1.17789250e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049541311 -0.002082645 0.098327600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079993593 -0.151522590 -0.055581351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031873143 0.160537925 -0.078915798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006762849 0.072528829 -0.000701137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000686587 0.002832114 -0.000208378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012736492 0.005250400 0.044407829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062060385 -0.008441414 -0.000274835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017464391 -0.010275529 0.000931730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011561377 -0.013964818 0.001217041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009296335 0.011221207 0.000303128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001855205 0.005133848 -0.000567242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006900869 0.013320270 -0.000875305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002195124 -0.068624061 0.000701401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016502443 -0.002441776 -0.000007286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014387872 0.008065806 -0.000005733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012743455 -0.005128515 0.000067312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000439876 0.001760823 -0.000466166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482601 -0.001323723 -0.000401432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002852638 -0.005570384 0.000078541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002607674 -0.005361633 0.000125229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001170464 0.001641410 -0.000022300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470852 -0.013774180 -0.003169066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005719367 0.011889377 -0.005001036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003131643 -0.006561002 0.000060900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968178 -0.001303139 -0.000010205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105734 0.002777403 -0.002160426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002099531 0.002867863 0.002101961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397443 -0.003451866 0.000045024</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.160537925</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033855618</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">-1120.34701227078</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34702829404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016023252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34701905144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009242593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703393192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014880477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703469790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000765979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703472579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703475581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703475808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703475817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703475820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34703475821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1120.34703476</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">1.115894830997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.886443617978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522759120886e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   939524096 MDV=   767739939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739939 LenY=   767702634</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=  18528 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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1902S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T06:13:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.125491 -0.570703 -0.562901 -0.227614 -0.503138 -0.817158 -0.137274 0.508384 -0.195261 -0.222852 -0.442997 -0.310533 0.241751 -0.379359 -0.047549 -0.748500 0.274805 0.273004 0.238553 0.319503 0.302239 0.344000 0.344524 0.225518 0.260946 0.238860 0.238392 0.229872</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  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="192">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74104 1.22736 0.97785 1.00505 1.14660 0.58586 1.79838 1.79704 1.79518 0.20913 0.20753 0.21013 0.71565 0.71625 0.66889 0.51774 0.26109 0.47463 1.13287 0.85890 0.97935 1.01350 1.18030 0.90048 1.18084 0.47881 0.33821 0.48256 1.13287 0.85890 0.97992 1.01395 1.23577 0.87579 1.14894 0.50535 0.32730 0.46083 1.13251 0.85919 0.97277 0.86133 1.31607 1.03200 1.03152 0.45246 0.21785 0.38825 1.15915 0.83108 0.82372 0.76053 0.96975 0.98765 1.15903 0.13403 0.16815 0.48540 1.15966 0.83075 0.85788 0.86585 1.12427 0.97100 0.87907 0.50183 0.21473 0.31195 1.17442 0.81392 0.74934 0.58495 0.77554 0.94539 0.86127 -0.07766 -0.01031 0.24846 1.17442 0.81410 0.76960 0.30436 0.82005 0.95354 0.79038 -0.10451 -0.21942 0.19374 1.17438 0.81406 0.75549 0.53662 0.93128 0.93411 0.75020 0.02005 0.08073 0.21076 1.17439 0.81401 0.75472 0.55950 0.91824 0.95073 0.74373 -0.03851 0.13269 0.21489 1.17433 0.81410 0.74730 0.55773 0.91263 0.91955 0.79587 0.10921 0.14087 0.26047 1.17435 0.81406 0.75323 0.55974 0.93021 0.93025 0.76298 0.04609 0.12134 0.22985 1.17455 0.81411 0.79469 0.21640 0.89211 0.85149 0.74057 0.09196 0.03073 0.16067 1.17439 0.81409 0.75435 0.50889 0.90024 0.91684 0.80306 0.06420 0.14504 0.28594 1.17453 0.81411 0.76759 0.48680 0.91308 0.95763 0.67909 -0.03835 0.09964 0.19383 1.17420 0.81436 0.72589 0.71696 0.88232 0.92545 0.92435 0.14648 0.21117 0.21666 0.50689 0.20920 0.50709 0.21270 0.51402 0.25357 0.50220 0.17620 0.49740 0.19606 0.48612 0.17998 0.48617 0.18021 0.51452 0.27115 0.50849 0.23343 0.50407 0.25726 0.50412 0.25762 0.51020 0.26304</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.944583 -0.545841 -0.539622 -0.263946 -0.478499 -0.716993 -0.065331 0.503756 -0.207696 -0.224393 -0.432063 -0.322113 0.232721 -0.367031 -0.047956 -0.737830 0.283904 0.280212 0.232404 0.321592 0.306543 0.333901 0.333617 0.214334 0.258079 0.238661 0.238252 0.226756</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">-2.35628266e+00 -1.41575688e+00 1.13717667e+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">-5.9891 -3.5985 2.8904</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4978 -99.2101 -106.7006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.6018 17.6618 1.4264</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.3050 -0.4073 -7.8978 9.6018 17.6618 1.4264</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-295.3885 -26.1205 -14.0154 -42.2329 -8.5669 98.8991 -16.8342 0.8289 6.5351 8.4248</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7477.5056 -620.4991 -285.5548 15.4862 510.2394 -40.4313 9.7334 -51.0077 3.3939 -1611.1063 -1436.5645 -159.5919 39.0838 27.3410 -25.3367</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">-1120.3470348</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.06E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.121E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.1745972,-0.3028094,-5.8717878,7.1387151,13.1311038,1.0605161</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3562827 -1.4157569 1.1371767</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="4.1509193"
                        y3="0.2060633"
                        z3="-0.03365325">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000441478 0.000030306 -0.000346249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000101443 0.000225168 0.000117063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028320 -0.000208287 0.000103539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000035779 0.000108823 0.000022031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000131214 0.000034767 0.000006980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000067007 -0.000036449 0.000127620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000590102 -0.000075885 0.000010843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000154815 0.000067875 0.000028675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000207675 0.000068385 0.000022056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000189209 0.000025747 -0.000002776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000110193 -0.000045554 -0.000013333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000068475 -0.000065843 -0.000001214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000024925 -0.000184153 -0.000051770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034967 -0.000004813 0.000014156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000042061 0.000023229 0.000002462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000074562 0.000043590 -0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000025199 -0.000005359 -0.000003051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018566 -0.000008061 -0.000002140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005825 0.000017343 -0.000003575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018420 0.000004959 -0.000009116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026510 -0.000012975 0.000000695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000007197 0.000066814 -0.000032120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028769 -0.000061905 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012367 0.000026912 0.000002152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000033925 -0.000007831 0.000001753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006639 -0.000013999 0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000006023 -0.000014420 0.000003288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000022911 0.000001617 0.000001197</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.82855854"
                        y3="-1.18818474"
                        z3="-0.54087968"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.45115291"
                        y3="1.6549698"
                        z3="-0.71641496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.76775311"
                        y3="1.47691065"
                        z3="-0.03273643"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.85582852"
                        y3="-0.69326952"
                        z3="0.0156002"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.60284414"
                        y3="0.3692003"
                        z3="1.747812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.29639828"
                        y3="-0.04445544"
                        z3="-0.00355805"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46675077"
                        y3="-0.42507844"
                        z3="0.00733522"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80763276"
                        y3="-1.36092027"
                        z3="0.03312972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46140826"
                        y3="1.08280207"
                        z3="-0.04639146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.41435372"
                        y3="-1.5447449"
                        z3="0.03696316"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.06506719"
                        y3="0.8957534"
                        z3="-0.04102128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92953021"
                        y3="0.2187189"
                        z3="-0.0050319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.26594274"
                        y3="-0.44243534"
                        z3="0.00815748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.40937424"
                        y3="0.29699108"
                        z3="-0.0097428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.80908022"
                        y3="-0.25246918"
                        z3="-0.00088979"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.49830436"
                        y3="-2.20972915"
                        z3="0.03277038"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.89143194"
                        y3="2.08757646"
                        z3="-0.10689612"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00692838"
                        y3="-2.56292548"
                        z3="0.06057844"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61920556"
                        y3="1.74465839"
                        z3="-0.07477683"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11277612"
                        y3="-1.68315795"
                        z3="0.03925603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.26802961"
                        y3="-0.38988598"
                        z3="1.97281146"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00233712"
                        y3="1.31272906"
                        z3="1.88695579"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.31402709"
                        y3="-1.5406252"
                        z3="0.03118454"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.28856345"
                        y3="1.39069355"
                        z3="-0.0332142"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.36598248"
                        y3="0.08756291"
                        z3="-0.89580852"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.37053247"
                        y3="0.12687147"
                        z3="0.87517167"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.82782151"
                        y3="-1.35541975"
                        z3="0.02339019"/>
               </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="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280946</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2O3S)]</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="4.15092"
                        y3="0.20606"
                        z3="-0.03365"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.82856"
                        y3="-1.18819"
                        z3="-0.54088"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.45115"
                        y3="1.65497"
                        z3="-0.71642"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.76775"
                        y3="1.47691"
                        z3="-0.03274"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.85583"
                        y3="-0.69327"
                        z3="0.0156"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.60284"
                        y3="0.3692"
                        z3="1.74781"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2964"
                        y3="-0.04446"
                        z3="-0.00356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.46675"
                        y3="-0.42508"
                        z3="0.00734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80763"
                        y3="-1.36092"
                        z3="0.03313"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.46141"
                        y3="1.0828"
                        z3="-0.04639"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.41435"
                        y3="-1.54475"
                        z3="0.03696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.06507"
                        y3="0.89575"
                        z3="-0.04102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92953"
                        y3="0.21872"
                        z3="-0.00503"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.26594"
                        y3="-0.44244"
                        z3="0.00816"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.40937"
                        y3="0.29699"
                        z3="-0.00974"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.80908"
                        y3="-0.25247"
                        z3="-0.00089"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.4983"
                        y3="-2.20973"
                        z3="0.03277"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.89143"
                        y3="2.08758"
                        z3="-0.1069"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.00693"
                        y3="-2.56293"
                        z3="0.06058"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61921"
                        y3="1.74466"
                        z3="-0.07478"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.11278"
                        y3="-1.68316"
                        z3="0.03926"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.26803"
                        y3="-0.38989"
                        z3="1.97281"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.00234"
                        y3="1.31273"
                        z3="1.88696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.31403"
                        y3="-1.54063"
                        z3="0.03119"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.28856"
                        y3="1.39069"
                        z3="-0.03321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.36598"
                        y3="0.08756"
                        z3="-0.89581"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.37053"
                        y3="0.12687"
                        z3="0.87517"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.82782"
                        y3="-1.35542"
                        z3="0.02339"/>
               </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="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/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-25384.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=000280946-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">000280946</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000533 0.000106 0.129685 0.032462</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.531822e-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">1127.4426160696</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="4.150919"
                                 y3="0.206063"
                                 z3="-0.033653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.828559"
                                 y3="-1.188185"
                                 z3="-0.54088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.451153"
                                 y3="1.65497"
                                 z3="-0.716415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.767753"
                                 y3="1.476911"
                                 z3="-0.032736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.855829"
                                 y3="-0.69327"
                                 z3="0.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.602844"
                                 y3="0.3692"
                                 z3="1.747812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.296398"
                                 y3="-0.044455"
                                 z3="-0.003558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.466751"
                                 y3="-0.425078"
                                 z3="0.007335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.807633"
                                 y3="-1.36092"
                                 z3="0.03313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.461408"
                                 y3="1.082802"
                                 z3="-0.046391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.414354"
                                 y3="-1.544745"
                                 z3="0.036963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.065067"
                                 y3="0.895753"
                                 z3="-0.041021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.92953"
                                 y3="0.218719"
                                 z3="-0.005032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.265943"
                                 y3="-0.442435"
                                 z3="0.008157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.409374"
                                 y3="0.296991"
                                 z3="-0.009743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.80908"
                                 y3="-0.252469"
                                 z3="-0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.498304"
                                 y3="-2.209729"
                                 z3="0.03277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.891432"
                                 y3="2.087576"
                                 z3="-0.106896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.006928"
                                 y3="-2.562925"
                                 z3="0.060578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.619206"
                                 y3="1.744658"
                                 z3="-0.074777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.112776"
                                 y3="-1.683158"
                                 z3="0.039256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.26803"
                                 y3="-0.389886"
                                 z3="1.972811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.002337"
                                 y3="1.312729"
                                 z3="1.886956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.314027"
                                 y3="-1.540625"
                                 z3="0.031185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.288563"
                                 y3="1.390694"
                                 z3="-0.033214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.365982"
                                 y3="0.087563"
                                 z3="-0.895809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-7.370532"
                                 y3="0.126871"
                                 z3="0.875172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.827822"
                                 y3="-1.35542"
                                 z3="0.02339">
                              <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="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.631074 0.000000 1.629612 2.873461 0.000000 7.034421 8.066282 7.253394 0.000000 6.073899 6.725746 6.769645 2.354491 0.000000 1.845120 2.777500 2.783636 7.663098 6.770809 0.000000 1.871607 2.829960 2.835345 5.287819 4.202656 2.925423 0.000000 4.660783 5.378028 5.388524 2.985595 1.414755 5.418573 2.789262 0.000000 2.819731 3.079824 4.079903 5.384402 3.723844 3.707648 1.404748 2.459530 0.000000 2.828834 4.091407 3.116871 4.247506 3.763288 3.687413 1.403478 2.448343 2.469407 0.000000 4.127013 4.466122 5.205910 4.388743 2.424706 4.912600 2.407198 1.425089 1.405359 2.829713 0.000000 4.143659 5.223362 4.502257 2.891830 2.493600 4.905976 2.421618 1.424698 2.852123 1.408824 2.466600 0.000000 7.080518 7.902813 7.552706 1.268852 1.408894 7.735100 5.232551 2.545566 4.993739 4.475342 3.780625 3.070388 0.000000 8.441911 9.141529 8.995103 2.435187 2.423143 9.074168 6.574408 3.799232 6.142684 5.927215 4.808440 4.533300 1.491073 0.000000 9.560755 10.358722 9.978651 2.893251 3.689030 10.165566 7.713336 4.995117 7.405113 6.915670 6.108190 5.507177 2.481083 1.361802 0.000000 10.969636 11.687677 11.443039 4.395918 4.972854 11.561853 9.107854 6.344683 8.687782 8.377708 7.338216 6.969499 3.908061 2.550238 1.503716 0.000000 2.927729 2.608201 4.394405 6.428605 4.610685 3.744507 2.174971 3.460806 1.094305 3.452851 2.187480 3.945897 5.946442 6.991350 8.295591 9.511014 0.000000 2.941214 4.421048 2.666615 4.699619 4.667984 3.707359 2.172610 3.447826 3.452355 1.094601 3.923801 2.181832 5.171526 6.657887 7.517806 9.010325 4.342192 0.000000 4.984861 5.049731 6.176204 4.901820 2.639602 5.706712 3.404185 2.190342 2.165204 3.926612 1.096925 3.460658 4.045322 4.770393 6.125389 7.197218 2.516441 5.020614 0.000000 5.012291 6.204592 5.111583 2.165574 2.735123 5.699432 3.421512 2.176635 3.942817 2.183532 3.449769 1.090875 2.769648 4.253110 5.004566 6.504500 5.036627 2.534152 4.354955 0.000000 6.542809 6.983100 7.402655 3.228036 1.022966 7.227094 4.704040 2.072000 3.933635 4.520250 2.530919 3.376422 2.070310 2.485254 3.845900 4.909557 4.641054 5.502134 2.295123 3.740812 0.000000 2.372549 2.673772 3.475724 8.490051 7.394057 1.034074 3.585520 6.062347 4.084069 4.553719 5.351577 5.725313 8.454718 9.734437 10.881603 12.238095 3.840178 4.675940 6.004825 6.588508 7.738700 0.000000 2.374523 3.489865 2.682997 8.005403 7.386504 1.034023 3.569047 6.038532 4.559737 4.040900 5.712899 5.316728 8.227453 9.618290 10.631694 12.063307 4.702754 3.775389 6.581068 5.969649 7.938146 1.725358 0.000000 8.643520 9.167243 9.359440 3.391249 2.600191 9.279269 6.777717 4.005814 6.124297 6.343819 4.728386 5.011748 2.239070 1.099483 2.139695 2.808142 6.845112 7.189620 4.440339 4.945302 2.205876 9.844284 9.918677 0.000000 9.513526 10.452966 9.767224 2.522284 4.016087 10.102249 7.719596 5.152528 7.611293 6.757002 6.414436 5.376466 2.634266 2.099482 1.100605 2.238973 8.579201 7.214111 6.609245 4.682938 4.420344 10.892027 10.468799 3.089741 0.000000 11.549734 12.266228 11.921981 4.880460 5.639340 12.260540 9.704387 6.976952 9.333608 8.923835 8.004256 7.523584 4.526896 3.272353 2.158075 1.107539 10.170740 9.503797 7.893007 6.995645 5.621919 12.964382 12.736567 3.581165 2.599594 0.000000 11.557511 12.351210 12.025825 4.881852 5.641227 12.007579 9.708298 6.979970 9.336020 8.931195 8.006332 7.531183 4.528321 3.273270 2.158276 1.107525 10.176604 9.518025 7.894649 7.007142 5.623074 12.696657 12.470680 3.582608 2.599425 1.771423 0.000000 11.089375 11.671229 11.697223 4.950698 5.015896 11.687946 9.217958 6.428765 8.635462 8.640667 7.244663 7.251472 4.204212 2.719742 2.177970 1.103377 9.365178 9.375318 6.940696 6.940247 4.726449 12.289920 12.269660 2.520620 3.148597 1.793528 1.793670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2O3S</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="-3.869892"
                                 y3="-0.114601"
                                 z3="-0.13173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.517912"
                                 y3="1.282893"
                                 z3="-0.667905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.182357"
                                 y3="-1.56787"
                                 z3="-0.799572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.027275"
                                 y3="-1.491835"
                                 z3="-0.007638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.148739"
                                 y3="0.692604"
                                 z3="-0.002341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.351223"
                                 y3="-0.24648"
                                 z3="1.644614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.012351"
                                 y3="0.107682"
                                 z3="-0.076534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.755925"
                                 y3="0.445772"
                                 z3="-0.028333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.50369"
                                 y3="1.416832"
                                 z3="-0.049966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.194522"
                                 y3="-1.032793"
                                 z3="-0.091462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.107927"
                                 y3="1.57919"
                                 z3="-0.027213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.20433"
                                 y3="-0.867238"
                                 z3="-0.067168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.208251"
                                 y3="-0.236026"
                                 z3="0.00571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.554477"
                                 y3="0.404564"
                                 z3="0.030558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.686356"
                                 y3="-0.352578"
                                 z3="0.040102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.094181"
                                 y3="0.175307"
                                 z3="0.063081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.180932"
                                 y3="2.276105"
                                 z3="-0.072282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.639226"
                                 y3="-2.031549"
                                 z3="-0.145111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.314952"
                                 y3="2.591195"
                                 z3="-0.010973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.875689"
                                 y3="-1.726973"
                                 z3="-0.079059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.420733"
                                 y3="1.678644"
                                 z3="0.012009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.007798"
                                 y3="0.525764"
                                 z3="1.849202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.767469"
                                 y3="-1.181756"
                                 z3="1.790222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.619358"
                                 y3="1.502094"
                                 z3="0.039626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.548842"
                                 y3="-1.444507"
                                 z3="0.029415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="7.659185"
                                 y3="-0.185424"
                                 z3="-0.818557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.636314"
                                 y3="-0.200681"
                                 z3="0.952653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.129783"
                                 y3="1.278066"
                                 z3="0.072887">
                              <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="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7663147 0.1498466 0.1431622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39152 LenC2= 6434 LenP2D= 20684.</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= 192 RedAO= T EigKep= 6.12D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-1119.68384738787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.92896736156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.754880026307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1119.61560251236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.686635150804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.01650440735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.599098105016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.17037920163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.153874794285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.19332096379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022941762160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.33489015283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141569189040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34163990625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006749753416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34552189508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003881988830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34680723167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285336592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34689924071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092009043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34692200061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022759897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34692375546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001754855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704218907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118433605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704223137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704234011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704242677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704247171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704247340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704247386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704247386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.34704247390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1120.34704247</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">1.115894783068e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.886443553927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522759112316e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   939524096 MDV=   767739623</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739623 LenY=   767702318</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523620 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=175255559.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.34D-15 1.15D-09 XBig12= 6.52D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 2.26D+02 3.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 5.45D-01 1.35D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 4.60D-04 1.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.09D-07 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 7.54D-12 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 2.57D-15 9.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 with 87 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 180.15 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">303.897 -7.999 148.740 -2.817 0.381 87.811</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">469.619 -38.135 381.938 7.626 4.802 164.431</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">PT1291.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T06:18:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.30875 -18.76650 -18.76644 -18.75218 -14.06423 -14.03048 -10.02432 -9.98300 -9.96001 -9.94109 -9.93789 -9.93786 -9.93735 -9.92832 -9.92476 -9.91483 -7.89949 -5.91913 -5.91807 -5.91654 -0.97981 -0.96653 -0.88468 -0.88376 -0.81797 -0.80601 -0.74870 -0.72064 -0.70816 -0.66855 -0.63778 -0.59802 -0.58267 -0.54347 -0.52558 -0.50541 -0.48483 -0.47703 -0.47121 -0.44737 -0.43247 -0.41946 -0.40892 -0.40439 -0.40420 -0.39041 -0.38702 -0.37774 -0.37315 -0.35545 -0.35464 -0.33521 -0.33192 -0.30076 -0.27333 -0.25575 -0.25293 -0.24792 -0.24322 -0.24140 -0.23685 -0.22260 -0.21802</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.09933 -0.08305 -0.06524 -0.06397 -0.01638 -0.00079 0.00959 0.02313 0.02997 0.05668 0.08184 0.08430 0.08782 0.10229 0.11114 0.12423 0.13421 0.14290 0.14613 0.14618 0.15023 0.16373 0.16752 0.20093 0.20363 0.22410 0.23481 0.23629 0.24759 0.25437 0.25863 0.27371 0.27933 0.29045 0.30346 0.31239 0.31328 0.31897 0.32505 0.32691 0.34229 0.35333 0.35709 0.36143 0.36540 0.37670 0.39027 0.39275 0.39956 0.40796 0.42602 0.43008 0.43869 0.44266 0.44920 0.47555 0.47635 0.50402 0.50854 0.53120 0.54253 0.55085 0.56022 0.57097 0.59293 0.59625 0.59845 0.61614 0.63130 0.63834 0.68824 0.69906 0.71201 0.74294 0.76236 0.77880 0.78650 0.80327 0.81417 0.82688 0.83592 0.85893 0.87928 0.89688 0.90182 0.91007 0.92747 0.93557 0.95013 0.95955 0.97989 0.98758 1.03134 1.03738 1.04733 1.06872 1.11788 1.12435 1.17832 1.18705 1.26888 1.28641 1.31341 1.35496 1.38066 1.40404 1.45556 1.52848 1.70838 5.03789 5.05449 5.09817 7.35666 22.25951 22.33509 22.49210 22.52260 22.54997 22.59646 22.60351 22.69036 22.69321 22.75367 31.38086 31.48580 41.43076 41.44012 41.54641 191.59733</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.944591 -0.545836 -0.539622 -0.263963 -0.478521 -0.716992 -0.065367 0.503805 -0.207673 -0.224428 -0.432054 -0.322151 0.232750 -0.367030 -0.047955 -0.737831 0.283911 0.280229 0.232404 0.321592 0.306546 0.333901 0.333616 0.214332 0.258076 0.238661 0.238254 0.226755</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.944591 -0.545836 -0.539622 -0.263963 -0.171975 -0.049474 -0.065367 0.503805 0.076238 0.055801 -0.199649 -0.000559 0.232750 -0.152698 0.210120 -0.034161</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">2.36058087e+00 1.39461782e+00 1.15413836e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.03897216e+02 -7.99922390e+00 1.48739578e+02 -2.81717900e+00 3.80804888e-01 8.78105028e+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">0.0010 0.0015 0.0018 2.5688 4.1342 8.9590 25.9696 31.4159 66.1605</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">25.8354 31.4094 66.1433 69.2768 84.5429 115.5693 130.1126 132.2262 173.9851 183.4589 200.1742 225.8498 229.7391 270.6348 297.5352 323.5041 328.6326 378.3653 379.0984 405.7457 415.0048 441.3817 475.2734 538.5143 615.0398 629.4247 642.2328 671.4887 734.9072 748.4994 793.5032 804.5556 823.9781 833.5583 838.0844 870.3107 905.2719 916.1379 963.1912 976.6929 987.3295 991.8335 1000.7573 1055.3165 1057.8784 1070.7986 1105.1147 1122.7602 1169.4073 1183.5162 1262.1719 1289.3428 1292.4967 1321.1454 1372.2506 1394.4869 1409.4895 1456.4017 1465.2034 1475.8176 1502.5952 1533.8428 1593.1640 1600.6111 1611.1834 1673.1060 2970.3691 3043.8443 3083.9003 3095.9875 3111.4716 3124.5353 3159.4809 3165.8180 3198.4771 3362.1195 3525.3878 3529.8450</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.7509 5.1572 4.1252 5.0757 2.8631 1.5176 2.2080 6.0249 3.9169 4.5595 1.5996 4.3837 4.7436 2.4449 8.1586 7.4387 6.0820 5.4208 5.5821 3.8739 2.9827 9.2171 3.7614 2.7366 6.9072 6.4137 1.2119 3.0631 3.3114 5.1704 3.3904 2.5520 4.2646 1.4801 1.8905 1.4610 4.0410 2.0898 1.3724 1.0733 5.0837 3.5683 1.3372 1.5982 2.4402 1.4758 1.9963 1.3096 2.5139 1.1279 2.0076 1.4685 1.3216 1.5255 4.1173 1.2309 5.0625 1.0471 1.0884 2.2986 2.3489 1.0855 8.5035 6.1963 3.9232 5.6171 1.0371 1.0957 1.0975 1.0939 1.0901 1.0902 1.0913 1.0952 1.0952 1.0414 1.0762 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0019 0.0030 0.0106 0.0144 0.0121 0.0119 0.0220 0.0621 0.0699 0.0904 0.0378 0.1317 0.1475 0.1055 0.4255 0.4587 0.3870 0.4572 0.4727 0.3758 0.3027 1.0580 0.5006 0.4676 1.5394 1.4971 0.2945 0.8137 1.0537 1.7067 1.2577 0.9733 1.7059 0.6059 0.7824 0.6520 1.9512 1.0334 0.7502 0.6033 2.9198 2.0682 0.7890 1.0487 1.6089 0.9970 1.4364 0.9727 2.0255 0.9308 1.8843 1.4383 1.3007 1.5688 4.5681 1.4103 5.9257 1.3086 1.3767 2.9497 3.1246 1.5047 12.7166 9.3531 6.0004 9.2643 5.3911 5.9811 6.1499 6.1777 6.2182 6.2708 6.4182 6.4672 6.6011 6.9356 7.8804 8.0749</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.7803 1.0920 5.9916 0.9211 1.0156 37.3328 3.8824 2.4766 0.0808 0.5064 0.2893 9.8555 5.5374 4.5498 3.9733 16.1636 5.5830 9.0102 9.0885 24.7961 0.2326 46.7211 140.4400 109.1756 2.7842 27.6875 45.3566 7.7062 0.2139 11.1348 22.7720 211.1181 50.2097 14.4349 26.4858 60.6459 66.6811 42.8308 0.3471 67.4684 6.5849 6.7608 3.1178 0.1873 50.9644 27.5284 47.4594 6.8831 108.5709 14.0260 78.7162 1.1792 58.2933 14.6249 247.8741 12.3501 14.4800 17.1004 60.9111 32.4241 473.9479 22.5966 68.3050 101.0300 98.6026 76.9721 20.2000 15.2784 15.1397 8.9495 18.1539 13.5090 2.1935 5.8371 10.3353 27.2203 12.2528 23.7659</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 -0.02 -0.02 -0.01 -0.09 -0.20 0.06 -0.10 0.13 0.01 0.00 -0.16 0.00 -0.01 0.10 -0.07 0.28 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.08 0.00 -0.01 0.16 0.00 0.00 -0.08 0.00 -0.01 0.19 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 -0.01 0.24 0.00 0.00 -0.19 -0.01 -0.01 0.29 0.00 0.00 -0.14 -0.01 -0.01 0.21 -0.36 0.11 -0.29 0.24 0.18 0.22 0.00 0.00 0.17 0.01 0.00 -0.19 -0.01 0.11 -0.08 0.02 -0.10 -0.08 0.00 0.00 0.11 0.00 0.00 0.07 -0.05 -0.02 0.08 -0.04 -0.02 0.12 0.00 0.00 -0.18 0.00 0.00 -0.14 0.11 0.06 0.11 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.15 -0.01 0.00 0.33 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.23 0.00 0.00 -0.10 0.05 0.01 0.09 0.21 0.03 0.19 0.00 0.00 0.05 0.00 0.00 0.12 0.11 0.00 0.40 -0.12 -0.01 0.40 -0.01 0.00 0.34 0.01 -0.02 0.00 -0.07 -0.04 0.04 0.03 -0.03 0.00 -0.03 0.02 0.28 0.00 0.04 -0.04 0.09 0.03 0.03 0.00 0.02 -0.07 0.00 0.04 -0.05 -0.01 0.02 0.08 0.01 0.03 -0.22 -0.01 0.03 0.08 0.01 0.04 -0.20 -0.01 0.02 0.09 0.00 0.00 -0.03 -0.02 -0.04 0.05 0.00 -0.08 -0.10 -0.02 0.02 0.20 0.02 0.03 -0.33 -0.02 0.03 0.20 0.02 0.04 -0.28 0.01 0.04 -0.11 -0.14 -0.14 -0.06 0.37 -0.08 0.16 0.03 0.00 -0.19 -0.06 -0.03 0.21 -0.06 -0.25 -0.07 0.02 0.04 -0.06 0.04 -0.08 -0.28 -0.02 0.05 0.00 0.07 0.11 0.04 -0.15 0.09 -0.02 0.08 -0.11 0.10 0.00 -0.14 -0.01 0.00 0.12 0.01 -0.01 -0.07 -0.03 0.00 -0.14 -0.02 0.03 -0.08 0.03 -0.04 -0.09 -0.08 0.03 -0.12 0.03 -0.03 -0.13 -0.07 0.03 -0.10 0.03 -0.02 -0.01 -0.01 0.07 0.12 0.02 0.00 0.31 -0.03 0.05 -0.07 0.07 -0.06 -0.08 -0.12 0.05 -0.13 0.07 -0.05 -0.14 -0.10 -0.02 -0.13 -0.03 -0.07 0.08 -0.05 0.08 0.10 0.09 -0.11 0.00 -0.06 0.20 0.10 0.07 0.03 0.35 -0.02 0.07 0.43 -0.02 -0.16 0.32 -0.09 0.00 0.00 -0.01 -0.05 -0.01 0.02 -0.06 -0.01 0.04 -0.01 0.00 -0.01 -0.01 0.00 0.14 0.16 0.01 0.04 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                  <atom elementType="H"
                        id="a19"
                        x3="0.006928"
                        y3="-2.562925"
                        z3="0.060578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.619206"
                        y3="1.744658"
                        z3="-0.074777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.112776"
                        y3="-1.683158"
                        z3="0.039256"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.26803"
                        y3="-0.389886"
                        z3="1.972811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.002337"
                        y3="1.312729"
                        z3="1.886956"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.314027"
                        y3="-1.540625"
                        z3="0.031185"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.288563"
                        y3="1.390694"
                        z3="-0.033214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.365982"
                        y3="0.087563"
                        z3="-0.895809"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-7.370532"
                        y3="0.126871"
                        z3="0.875172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.827822"
                        y3="-1.35542"
                        z3="0.02339"/>
               </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="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O3S/c1-2-3-10(13)12-8-4-6-9(7-5-8)16(11,14)15/h2-7,12H,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,11,12,9,10,8,7,13,6,5,4,2,3,1/E:(4,5)(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:28SO1O1O1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s5;s7;s7;s8s9;s8s10;s4s5;s13;s14;s15;s9;s10;s11;s12;s5;s6;s6;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
