<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224674</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="3.6886"
                        y3="0.76657"
                        z3="-0.55125"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.93208"
                        y3="2.6698"
                        z3="0.28842"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.81334"
                        y3="-1.52744"
                        z3="0.47154"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.58194"
                        y3="0.40105"
                        z3="0.58775"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.18317"
                        y3="-1.71765"
                        z3="-1.35811"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.77265"
                        y3="-1.10941"
                        z3="0.06119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.55388"
                        y3="0.02057"
                        z3="-0.27576"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81713"
                        y3="0.32119"
                        z3="0.2817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.41075"
                        y3="-0.95671"
                        z3="0.33716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.94461"
                        y3="1.28037"
                        z3="-0.3272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.58583"
                        y3="1.44454"
                        z3="-0.05266"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.38795"
                        y3="-2.47108"
                        z3="0.12639"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.01246"
                        y3="-0.11485"
                        z3="-0.57515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36011"
                        y3="1.56415"
                        z3="0.55474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.81856"
                        y3="1.33986"
                        z3="0.91667"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.49184"
                        y3="-1.0214"
                        z3="-0.39752"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.81266"
                        y3="-1.82817"
                        z3="0.59534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5378"
                        y3="2.15779"
                        z3="-0.58652"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.13158"
                        y3="2.43897"
                        z3="-0.1002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.66531"
                        y3="-3.25112"
                        z3="0.39766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.19552"
                        y3="-2.50555"
                        z3="0.8718"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.82413"
                        y3="-2.75622"
                        z3="-0.84163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.55843"
                        y3="-0.53035"
                        z3="0.28342"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.48194"
                        y3="0.84671"
                        z3="-0.81956"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.18352"
                        y3="-0.78319"
                        z3="-1.43057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.04523"
                        y3="-0.49987"
                        z3="0.80086"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.27531"
                        y3="2.30842"
                        z3="1.22744"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.95075"
                        y3="0.64811"
                        z3="1.77626"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.73616"
                        y3="-1.27634"
                        z3="-2.07601"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.12925"
                        y3="-2.72766"
                        z3="-1.38819"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1948999999999</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/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/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-13147.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=000224674.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000224674</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 16 14 16 8 14 26 16 29 30 7 9 12 10 13 9 11 17 11 18 19 20 21 22 23 24 25 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8001 1.8053 1.2152 1.2131 1.4344 1.3998 1.0352 1.3731 1.0079 1.0119 1.4145 1.3979 1.4957 1.4003 1.4951 1.4101 1.4016 1.088 1.3959 1.0904 1.0943 1.0974 1.0995 1.0994 1.099 1.0976 1.0989 1.5193 1.115 1.1113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 8 8 14 16 16 29 7 7 9 6 6 10 4 4 9 6 6 8 7 7 11 8 8 10 6 6 6 20 20 21 7 7 7 23 23 24 2 2 4 1 1 1 14 14 27 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">16 14 26 26 29 30 30 9 12 12 10 13 13 9 11 11 8 17 17 11 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 15 15 14 27 28 27 28 28 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">101.1452 125.6942 115.5927 118.6317 123.5377 120.0057 116.4284 119.8568 120.6954 119.4478 119.1534 120.9409 119.9057 116.9149 122.7659 120.3182 120.0886 119.6613 120.2501 121.4724 119.7334 118.7942 119.1105 120.7309 120.1586 112.768 111.1153 111.1598 107.0846 107.1315 107.3017 111.25 112.4894 111.2722 107.018 107.5083 107.0304 124.4286 121.645 113.9138 108.4644 107.8144 112.0267 109.3523 112.976 106.0458 122.3494 112.8141 124.8365</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">16 16 16 15 15 14 14 26 26 8 8 26 26 29 29 30 30 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 6 10 10 10 4 4 11 11 4 4 9 9 7 7 18 18 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 15 15 16 16 8 8 8 8 14 14 14 14 16 16 16 16 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">14 27 28 3 5 9 11 9 11 2 15 2 15 1 3 1 3 10 13 10 13 8 17 8 17 20 21 22 20 21 22 11 18 11 18 23 24 25 23 24 25 6 17 6 17 10 19 10 19 8 19 8 19 1 27 28 1 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-90.0397 151.6495 35.342 5.4817 -174.5873 178.22 -2.1408 1.5634 -178.7974 1.791 -179.4855 178.3554 -2.9212 -0.3955 179.5334 -178.3942 1.5348 0.0037 -179.9871 179.9944 0.0036 0.0896 -179.9576 -179.9012 0.0517 179.919 -59.8411 59.5872 -0.0902 120.1496 -120.4221 -0.0472 179.9634 179.9437 -0.0457 59.9665 -179.9763 -59.8875 -120.0242 0.033 120.1218 179.5069 -0.4457 -0.1416 179.9058 -179.5292 0.5304 0.0981 -179.8423 -0.0037 179.937 179.9858 -0.0735 -98.1977 19.1331 136.9801 83.0391 -159.6301 -41.7831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7275 LenP2D= 23473.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 4.28D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 148</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="84">0.00489 0.00671 0.00828 0.00926 0.01143 0.01281 0.01486 0.01504 0.01543 0.01658 0.01782 0.01921 0.01977 0.02027 0.02049 0.02085 0.02106 0.02117 0.02275 0.04998 0.06058 0.06342 0.07146 0.07155 0.07181 0.07203 0.07549 0.11592 0.14860 0.15511 0.15792 0.15985 0.15997 0.16000 0.16000 0.16000 0.16003 0.16007 0.16007 0.16046 0.16167 0.19800 0.20485 0.22392 0.22770 0.23415 0.23760 0.24635 0.24909 0.25000 0.25050 0.25324 0.25751 0.26397 0.29568 0.32103 0.32450 0.32855 0.33293 0.33661 0.33740 0.33750 0.33789 0.33815 0.33959 0.34129 0.34775 0.35065 0.35427 0.40845 0.41391 0.42049 0.43256 0.44220 0.44835 0.45611 0.45678 0.46335 0.47121 0.49552 0.53060 0.85475 0.86140 0.96661</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.13527131D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065212 0.00000033</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000027 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.59575 3.52399 2.39904 2.39033 2.68942 2.61657 1.95548 2.59296 1.92543 1.92730 2.70168 2.66677 2.86993 2.67493 2.86915 2.68562 2.67919 2.07507 2.66627 2.07287 2.06194 2.08497 2.09227 2.09247 2.09309 2.08490 2.09309 2.90118 2.07706 2.08416 1.71641 2.23760 2.03538 2.00807 2.12988 2.06679 2.08650 2.08168 2.10656 2.09494 2.06633 2.11185 2.10500 2.04406 2.15600 2.08313 2.12294 2.08053 2.07972 2.13997 2.07342 2.06980 2.07233 2.08995 2.12091 1.94445 1.94582 1.94632 1.88131 1.88150 1.86059 1.95065 1.93821 1.95066 1.87979 1.86036 1.88022 2.19537 2.10879 1.97887 1.99115 1.82116 1.85462 1.89730 1.96300 1.93154 2.15354 1.96676 2.16287 -1.51169 2.70354 0.66137 0.16542 -2.98229 3.10753 -0.03613 0.04012 -3.10355 0.03318 -3.12739 3.10157 -0.05900 0.05790 -3.08985 -3.08749 0.04794 -0.00042 -3.14074 3.14096 0.00064 -0.00003 3.14140 -3.14141 0.00002 -3.13864 -1.03609 1.04140 0.00273 2.10529 -2.10041 0.00025 -3.14134 3.14058 -0.00101 1.04574 -3.13783 -1.03766 -2.09456 0.00506 2.10523 3.14026 -0.00117 0.00065 -3.14078 -3.14028 0.00211 -0.00081 3.14159 0.00037 3.14114 -3.14123 -0.00045 -1.80300 0.22103 2.36624 1.35652 -2.90263 -0.75742</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00019 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00010 -0.00011 0.00012 -0.00009 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00014 -0.00018 -0.00003 0.00003 0.00001 -0.00005 0.00005 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00015 -0.00008 0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00008 -0.00009 0.00014 0.00018 0.00012 0.00027 0.00020 0.00008 0.00013 0.00003 0.00008 -0.00057 0.00082 -0.00052 0.00087 0.00076 0.00069 0.00033 0.00026 0.00003 0.00004 0.00006 0.00007 -0.00004 0.00000 -0.00007 -0.00002 0.00067 0.00070 0.00068 0.00069 0.00072 0.00070 -0.00002 0.00002 -0.00004 0.00000 0.00055 0.00054 0.00056 0.00057 0.00056 0.00057 0.00009 0.00004 0.00005 0.00000 -0.00008 -0.00010 -0.00004 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00057 0.00056 0.00057 -0.00074 -0.00076 -0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00013 -0.00018 -0.00004 0.00002 0.00000 -0.00005 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00015 -0.00009 0.00004 0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00006 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00008 -0.00010 0.00016 0.00017 0.00013 0.00028 0.00001 0.00008 0.00013 0.00002 0.00007 -0.00058 0.00080 -0.00053 0.00086 0.00086 0.00058 0.00045 0.00018 0.00003 0.00005 0.00006 0.00007 -0.00005 0.00001 -0.00007 -0.00002 0.00066 0.00069 0.00067 0.00068 0.00071 0.00069 -0.00002 0.00002 -0.00004 0.00001 0.00055 0.00054 0.00055 0.00056 0.00055 0.00057 0.00010 0.00005 0.00005 0.00000 -0.00009 -0.00012 -0.00004 -0.00006 0.00003 0.00005 -0.00002 0.00001 0.00057 0.00058 0.00058 -0.00074 -0.00073 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.59588 3.52381 2.39901 2.39036 2.68942 2.61652 1.95552 2.59300 1.92541 1.92729 2.70168 2.66676 2.86993 2.67493 2.86915 2.68563 2.67917 2.07506 2.66625 2.07286 2.06196 2.08495 2.09224 2.09246 2.09308 2.08488 2.09306 2.90119 2.07707 2.08417 1.71656 2.23751 2.03543 2.00812 2.12988 2.06677 2.08653 2.08167 2.10657 2.09495 2.06633 2.11186 2.10500 2.04413 2.15593 2.08312 2.12294 2.08052 2.07972 2.13997 2.07342 2.06980 2.07234 2.08995 2.12090 1.94448 1.94583 1.94631 1.88132 1.88149 1.86058 1.95065 1.93823 1.95066 1.87977 1.86036 1.88022 2.19533 2.10879 1.97893 1.99116 1.82118 1.85463 1.89727 1.96298 1.93157 2.15356 1.96683 2.16277 -1.51153 2.70371 0.66151 0.16570 -2.98229 3.10761 -0.03601 0.04014 -3.10348 0.03260 -3.12658 3.10105 -0.05814 0.05876 -3.08927 -3.08704 0.04812 -0.00038 -3.14069 3.14102 0.00071 -0.00008 3.14141 -3.14148 0.00001 -3.13799 -1.03540 1.04207 0.00341 2.10600 -2.09972 0.00023 -3.14132 3.14054 -0.00100 1.04628 -3.13730 -1.03711 -2.09400 0.00561 2.10580 3.14036 -0.00112 0.00070 -3.14078 -3.14037 0.00200 -0.00085 3.14152 0.00039 3.14120 -3.14125 -0.00045 -1.80243 0.22162 2.36682 1.35578 -2.90336 -0.75815</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">0.000035 0.000008 0.002364 0.000652</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.573654e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 12 13 13 13 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">15 16 14 16 8 14 26 16 29 30 7 9 12 10 13 9 11 17 11 18 19 20 21 22 23 24 25 15 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.9028 1.8648 1.2695 1.2649 1.4232 1.3846 1.0348 1.3721 1.0189 1.0199 1.4297 1.4112 1.5187 1.4155 1.5183 1.4212 1.4178 1.0981 1.4109 1.0969 1.0911 1.1033 1.1072 1.1073 1.1076 1.1033 1.1076 1.5352 1.0991 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">15 8 8 14 16 16 29 7 7 9 6 6 10 4 4 9 6 6 8 7 7 11 8 8 10 6 6 6 20 20 21 7 7 7 23 23 24 2 2 4 1 1 1 14 14 27 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">16 14 26 26 29 30 30 9 12 12 10 13 13 9 11 11 8 17 17 11 18 18 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 15 15 14 27 28 27 28 28 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">98.3431 128.2049 116.6189 115.0539 122.0333 118.4184 119.5479 119.2713 120.6973 120.0315 118.392 121.0002 120.6078 117.1158 123.5296 119.3544 121.6352 119.2055 119.1593 122.6112 118.798 118.5908 118.7359 119.7451 121.5191 111.4089 111.4875 111.5158 107.7911 107.8021 106.6037 111.7637 111.051 111.7645 107.704 106.5909 107.7285 125.7856 120.8246 113.3809 114.0846 104.3448 106.2619 108.7071 112.4716 110.6691 123.3886 112.6869 123.9234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">16 16 16 15 15 14 14 26 26 8 8 26 26 29 29 30 30 9 9 12 12 7 7 12 12 7 7 7 9 9 9 6 6 13 13 6 6 6 10 10 10 4 4 11 11 4 4 9 9 7 7 18 18 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 15 15 16 16 8 8 8 8 14 14 14 14 16 16 16 16 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">14 27 28 3 5 9 11 9 11 2 15 2 15 1 3 1 3 10 13 10 13 8 17 8 17 20 21 22 20 21 22 11 18 11 18 23 24 25 23 24 25 6 17 6 17 10 19 10 19 8 19 8 19 1 27 28 1 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-86.6135 154.9014 37.8939 9.4777 -170.8729 178.0486 -2.0703 2.2986 -177.8203 1.9011 -179.1862 177.707 -3.3803 3.3174 -177.0354 -176.9004 2.7468 -0.0238 -179.951 179.9636 0.0364 -0.0017 179.9889 -179.9893 0.0014 -179.831 -59.3634 59.668 0.1564 120.624 -120.3446 0.0143 -179.9853 179.9418 -0.0578 59.9163 -179.7845 -59.4536 -120.0093 0.2899 120.6208 179.9238 -0.0669 0.0375 -179.9532 -179.9249 0.121 -0.0463 179.9996 0.0211 179.9743 -179.9793 -0.0261 -103.3044 12.6643 135.5757 77.7227 -166.3086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.688603"
                                 y3="0.766569"
                                 z3="-0.55125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.932075"
                                 y3="2.669803"
                                 z3="0.288418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.813343"
                                 y3="-1.527438"
                                 z3="0.471544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.581942"
                                 y3="0.401053"
                                 z3="0.587754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.183166"
                                 y3="-1.717653"
                                 z3="-1.358111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.772649"
                                 y3="-1.109412"
                                 z3="0.061192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.553876"
                                 y3="0.020571"
                                 z3="-0.275759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.817125"
                                 y3="0.321193"
                                 z3="0.281697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.410748"
                                 y3="-0.956708"
                                 z3="0.337164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.944613"
                                 y3="1.280369"
                                 z3="-0.327198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.585833"
                                 y3="1.444542"
                                 z3="-0.05266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.387953"
                                 y3="-2.471075"
                                 z3="0.126388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.012465"
                                 y3="-0.114848"
                                 z3="-0.575152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.360108"
                                 y3="1.564146"
                                 z3="0.554737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.818563"
                                 y3="1.339861"
                                 z3="0.916667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.491843"
                                 y3="-1.021402"
                                 z3="-0.397517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.812664"
                                 y3="-1.828173"
                                 z3="0.595336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5378"
                                 y3="2.15779"
                                 z3="-0.586521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.131577"
                                 y3="2.438968"
                                 z3="-0.100202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.665305"
                                 y3="-3.251117"
                                 z3="0.397657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.195516"
                                 y3="-2.505548"
                                 z3="0.871799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.824132"
                                 y3="-2.756215"
                                 z3="-0.841632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.558434"
                                 y3="-0.530347"
                                 z3="0.28342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.481941"
                                 y3="0.846711"
                                 z3="-0.819562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.183518"
                                 y3="-0.783192"
                                 z3="-1.430569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.045227"
                                 y3="-0.499871"
                                 z3="0.800858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.27531"
                                 y3="2.30842"
                                 z3="1.22744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.950749"
                                 y3="0.648106"
                                 z3="1.776259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.736164"
                                 y3="-1.276343"
                                 z3="-2.076008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.129253"
                                 y3="-2.727661"
                                 z3="-1.388189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1948999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9072669 0.2287555 0.1937613</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 z3="-1.841653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.016798"
                                 y3="-2.910466"
                                 z3="-1.202566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1948999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.721925 0.000000 2.770149 4.684864 0.000000 3.446816 2.363186 2.877556 0.000000 2.708155 5.974514 2.328089 4.689438 0.000000 6.844536 5.426718 5.367328 3.740120 7.088494 0.000000 7.460945 5.392151 6.410405 4.276998 8.078092 1.429668 0.000000 4.730865 3.008699 3.925667 1.423181 5.712964 2.472860 2.855879 0.000000 5.508514 4.405760 4.017464 2.426709 5.845222 1.411191 2.451192 1.421170 0.000000 6.883505 4.302969 6.325675 3.765731 7.958589 2.443806 1.415514 2.433977 2.792778 0.000000 5.573726 2.937731 5.249911 2.502915 6.890698 2.856563 2.479340 1.417768 2.450557 1.410931 0.000000 7.850732 6.860528 5.989117 4.961549 7.619520 1.518702 2.562666 3.857679 2.538333 3.845972 4.375138 0.000000 8.944999 6.800438 7.842851 5.795276 9.454317 2.566146 1.518290 4.374023 3.851330 2.549003 3.862984 2.986954 0.000000 2.891675 1.269519 3.430754 1.384628 4.889670 4.985490 5.285568 2.525895 3.755546 4.468914 3.064380 6.291643 6.781447 0.000000 1.902787 2.442546 2.964121 2.441581 4.121051 6.175702 6.672007 3.827316 4.827033 5.964352 4.573002 7.330255 8.185927 1.535239 0.000000 1.864815 4.739425 1.264910 3.420686 1.372134 6.203564 7.130084 4.569367 4.867050 6.904599 5.752263 6.908748 8.573757 3.592016 2.850941 0.000000 5.279682 4.898919 3.316980 2.622998 5.190357 2.170135 3.444728 2.178587 1.098082 3.890854 3.441712 2.730417 4.733353 4.004661 4.765058 4.301180 0.000000 7.636764 4.734200 7.324339 4.657635 8.890917 3.436235 2.168603 3.423312 3.889690 1.096913 2.162226 4.727384 2.738853 5.150335 6.681312 7.832325 4.987763 0.000000 5.411750 2.227935 5.597791 2.755630 7.117597 3.947686 3.469269 2.176161 3.439787 2.188826 1.091133 5.466221 4.737477 2.785568 4.311754 5.939012 4.342131 2.506502 0.000000 7.531474 7.031367 5.395229 4.902461 6.994988 2.178769 3.481554 4.055093 2.634898 4.622523 4.877403 1.103318 4.079495 6.282040 7.123314 6.373378 2.358790 5.595559 5.946261 0.000000 8.714392 7.469828 6.787496 5.653835 8.557114 2.182693 2.885506 4.515331 3.279638 4.213786 4.895097 1.107179 2.948188 6.957961 8.023940 7.787900 3.507551 4.978519 5.967283 1.785960 0.000000 8.352479 7.458934 6.616204 5.652890 8.000430 2.183129 2.888006 4.514665 3.278415 4.215950 4.896030 1.107287 2.953159 6.947785 8.013265 7.418201 3.505129 4.981402 5.968187 1.786172 1.775548 0.000000 9.562660 7.425710 8.226419 6.288294 9.981279 2.898276 2.186111 4.898796 4.224718 3.288895 4.522040 2.961062 1.107614 7.337028 8.693810 9.076245 4.991203 3.512188 5.421182 4.025015 2.512102 3.082628 0.000000 9.397774 6.920413 8.562278 6.279924 10.144764 3.480360 2.173895 4.869798 4.625026 2.642059 4.052377 4.078302 1.103279 7.099941 8.575992 9.221281 5.599086 2.365900 4.734293 5.162512 4.014163 4.017142 1.785289 0.000000 9.237020 7.418552 8.086973 6.289632 9.509794 2.895254 2.186120 4.899632 4.223165 3.292412 4.525179 2.954359 1.107613 7.330577 8.687218 8.762892 4.988602 3.517533 5.425318 4.019977 3.068649 2.510343 1.776009 1.785567 0.000000 3.199738 3.232465 1.911068 1.034794 3.935371 3.967383 4.793576 2.101414 2.557633 4.535240 3.400938 4.943809 6.288136 2.049755 2.478337 2.678679 2.297573 5.507662 3.773858 4.655092 5.674212 5.661245 6.703010 6.904478 6.693689 0.000000 2.421779 2.549608 4.000862 3.348178 4.911965 7.073610 7.432801 4.648849 5.770978 6.578106 5.167832 8.298563 8.927371 2.155799 1.099133 3.752085 5.797204 7.171322 4.696053 8.149018 8.953337 8.986839 9.449975 9.218005 9.485508 3.535578 0.000000 2.451997 3.257640 2.551480 2.655753 4.054243 6.211397 6.872369 4.047570 4.825820 6.325021 4.990167 7.229172 8.383605 2.206287 1.102892 2.757439 4.576942 7.128737 4.891799 6.901337 7.855150 8.004976 8.768623 8.868765 8.905949 2.363889 1.811138 0.000000 2.768666 6.305377 3.242689 5.341129 1.018894 7.881334 8.785220 6.396809 6.650000 8.572290 7.470612 8.472921 10.160156 5.338536 4.477780 2.098569 6.079052 9.445917 7.591543 7.897251 9.440856 8.796021 10.753164 10.794491 10.193503 4.703108 5.106356 4.569529 0.000000 3.672399 6.718170 2.568391 5.159007 1.019885 7.104549 8.213192 6.048081 5.940548 8.266696 7.306805 7.433350 9.524218 5.576519 4.909649 2.062741 5.152277 9.250568 7.663864 6.700166 8.359391 7.782455 9.987723 10.297013 9.510874 4.301208 5.772347 4.701863 1.761598 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8570316 0.2277318 0.1887279</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7254 LenP2D= 23322.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 4.68D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30.</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">-1084.25387285668</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.03526007718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.218612779508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.52137490525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.486114828078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.56219755278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040822647527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.64681355248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084615999700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66122068769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014407135212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66246159496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001240907268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66266199632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000200401365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66268165973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019663404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289242941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210769681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289148682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000942588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289296594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001479114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289296487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289300783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289301150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289301159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.66289301160</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">-1084.66289301161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1084.66289301</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">1.081183822591e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.884158140858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.550512294197e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.70236657e-01 -1.63742546e+00 -5.31830662e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030583254 0.014371518 -0.030142539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022632722 0.068939683 -0.017344896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041720588 -0.035600781 0.053009663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003822759 -0.001760853 -0.000614508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001207352 -0.003222620 -0.002710410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448137 -0.003914019 0.001053149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004272382 0.003449920 -0.001491935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021204274 -0.002416262 0.004718314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000746458 0.004488655 -0.000485902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001135605 0.002197151 -0.000551804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009795 0.017092424 -0.001848654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004174427 -0.007929392 0.000347883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008468751 -0.001005992 -0.001646876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009659756 -0.063376000 0.025142245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004074028 0.009755191 0.031384909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032477420 0.012996991 -0.041730357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003803824 -0.004541393 0.001525340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776675 0.002576725 -0.000989377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016971 -0.004116437 0.000621129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003906307 -0.001483311 0.001041327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004907846 -0.001051383 0.002206681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003661757 -0.001961773 -0.003723750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004028184 -0.003502056 0.003068247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241494 0.004140537 -0.000554668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002631693 -0.004470678 -0.003381359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554213 0.007081815 -0.001029603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374780 -0.006238727 -0.007021408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761356 -0.002203363 -0.007419168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005176468 0.008479864 -0.005057805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003592168 -0.006775431 0.003626132</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068939683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016316718</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">-1084.68116547765</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117649931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011021659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117647426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117654982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117657140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117657470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117657474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117657479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68117657477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1084.68117657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.080276941432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.849945993581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533950704190e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-88.115150 -18.781625 -18.734097 -14.059354 -14.028601 -10.053927 -10.003387 -9.946777 -9.940642 -9.907073 -9.901592 -9.895220 -9.891740 -9.888621 -9.886325 -9.886017 -7.716228 -5.739344 -5.734413 -5.725827 -0.991072 -0.945139 -0.869057 -0.853411 -0.769731 -0.742898 -0.696310 -0.684075 -0.650152 -0.625570 -0.602798 -0.572467 -0.549954 -0.538829 -0.523238 -0.491781 -0.474372 -0.444492 -0.433855 -0.413701 -0.410267 -0.400639 -0.396387 -0.385806 -0.379658 -0.370530 -0.362216 -0.354138 -0.348381 -0.343672 -0.336661 -0.331396 -0.327501 -0.300881 -0.299168 -0.287461 -0.269157 -0.251836 -0.251184 -0.237074 -0.209674 -0.198365 -0.180932 -0.062077 -0.051603 -0.024320 -0.018890 -0.008131 0.023274 0.049016 0.085206 0.089347 0.098782 0.110320 0.112579 0.120903 0.128032 0.139997 0.144178 0.146717 0.150718 0.155748 0.159363 0.174260 0.191076 0.196930 0.203373 0.205826 0.222684 0.228989 0.230822 0.239351 0.246002 0.261420 0.271458 0.273941 0.281652 0.287761 0.292949 0.303173 0.311867 0.319568 0.334140 0.344079 0.346273 0.355666 0.367336 0.372544 0.381013 0.385181 0.391585 0.401441 0.405031 0.408670 0.421382 0.423479 0.426827 0.445905 0.450899 0.457071 0.474433 0.478549 0.490676 0.492500 0.512202 0.521415 0.531715 0.536475 0.557816 0.573777 0.584615 0.599155 0.641259 0.648602 0.650951 0.663895 0.676936 0.716612 0.721084 0.723162 0.765416 0.767047 0.784132 0.809947 0.832282 0.864856 0.872356 0.890762 0.922652 0.928262 0.941768 0.958129 0.987939 1.002169 1.009154 1.028435 1.039955 1.047377 1.059602 1.075439 1.098216 1.108290 1.129661 1.153512 1.184409 1.200693 1.220579 1.260036 1.295437 1.301089 1.342237 1.369735 1.438912 1.476241 1.650207 1.691467 5.105896 5.113957 5.193471 7.370604 22.311182 22.333488 22.424686 22.556533 22.591438 22.600489 22.634330 22.649961 22.690140 22.725015 22.809349 31.407278 31.525729 41.499274 41.552325 191.611168</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">121.096110 29.117555 29.117580 22.046052 22.043956 15.959859 15.958146 15.955255 15.956672 15.955629 15.955592 15.953622 15.954686 15.955963 15.954252 15.956073 18.392547 17.452849 17.460622 17.472630 2.533257 2.459500 2.128534 2.117089 1.528981 1.877089 1.634830 1.543832 1.732420 1.529917 1.523565 1.851181 1.599489 1.440416 1.514048 1.601198 1.335220 1.625071 1.654689 1.455464 1.298213 1.884715 1.480984 1.305978 0.957366 1.427021 1.486798 1.346942 0.990918 2.071905 1.139416 1.383330 1.553131 1.504425 1.480838 1.413618 2.011953 2.126999 1.792435 2.002542 1.173479 2.364013 1.540012 2.058419 2.218171 1.390531 1.922840 2.139641 1.897079 1.651487 1.335741 1.274803 1.272110 1.545717 1.672927 1.053665 1.466814 1.269429 1.390113 1.352142 0.991255 1.143488 1.102286 1.129788 1.519384 1.536908 0.846116 1.348254 1.614332 1.519633 1.804743 1.476940 1.233399 1.350266 1.370802 1.374433 1.474994 1.771136 1.296868 1.618702 1.360238 1.683488 1.823646 1.387132 1.820574 1.820457 1.703581 1.552196 1.664858 2.149630 2.550824 1.820360 2.041747 1.786300 2.352403 2.484660 1.816731 1.895747 2.710652 2.521456 2.266076 2.168318 1.932393 1.992638 3.065626 2.671028 1.993321 1.904855 2.066591 2.538788 2.528865 2.372319 3.350743 2.407032 2.339529 2.248387 2.633256 2.425914 2.474693 2.325156 2.691942 2.493449 2.770371 2.534350 2.414911 2.690245 3.152196 3.198872 3.011595 2.985731 2.936207 2.955753 3.017064 2.687490 2.523051 2.956737 2.930103 2.932741 2.884145 2.797169 2.795383 2.712952 2.817262 2.554359 2.790802 2.841803 2.630861 2.971300 3.136613 2.908882 2.802571 2.683559 3.646937 3.337342 5.018186 5.025933 13.843993 13.878069 13.882045 29.723034 57.410490 57.398542 57.407285 57.412720 57.386802 57.405511 57.394688 57.401861 57.388063 57.396077 57.384149 80.073485 80.071789 105.846641 105.845765 495.181075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.080276941432D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2605S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 02:40:31 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.232571 -0.215232 -0.212027 -0.474352 -0.586360 0.402147 0.348802 0.514800 -0.698872 -0.446533 -0.371531 -0.827658 -0.827426 0.251193 -0.876406 -0.017946 0.242809 0.235547 0.306969 0.232325 0.226805 0.225860 0.223536 0.234765 0.223020 0.357871 0.308918 0.302819 0.340300 0.343286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-10.05393 -10.00339 -9.94678 -9.94064 -9.90707 -9.90159 -9.89522 -9.89174 -9.88862 -9.88632 -9.88602 -7.71623 -5.73934 -5.73441 -5.72583 -0.99107 -0.94514 -0.86906 -0.85341 -0.76973 -0.74290 -0.69631 -0.68407 -0.65015 -0.62557 -0.60280 -0.57247 -0.54995 -0.53883 -0.52324 -0.49178 -0.47437 -0.44449 -0.43386 -0.41370 -0.41027 -0.40064 -0.39639 -0.38581 -0.37966 -0.37053 -0.36222 -0.35414 -0.34838 -0.34367 -0.33666 -0.33140 -0.32750 -0.30088 -0.29917 -0.28746 -0.26916 -0.25184 -0.25118 -0.23707 -0.20967 -0.19836 -0.18093</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.06208 -0.05160 -0.02432 -0.01889 -0.00813 0.02327 0.04902 0.08521 0.08935 0.09878 0.11032 0.11258 0.12090 0.12803 0.14000 0.14418 0.14672 0.15072 0.15575 0.15936 0.17426 0.19108 0.19693 0.20337 0.20583 0.22268 0.22899 0.23082 0.23935 0.24600 0.26142 0.27146 0.27394 0.28165 0.28776 0.29295 0.30317 0.31187 0.31957 0.33414 0.34408 0.34627 0.35567 0.36734 0.37254 0.38101 0.38518 0.39158 0.40144 0.40503 0.40867 0.42138 0.42348 0.42683 0.44591 0.45090 0.45707 0.47443 0.47855 0.49068 0.49250 0.51220 0.52142 0.53171 0.53648 0.55782 0.57378 0.58462 0.59916 0.64126 0.64860 0.65095 0.66389 0.67694 0.71661 0.72108 0.72316 0.76542 0.76705 0.78413 0.80995 0.83228 0.86486 0.87236 0.89076 0.92265 0.92826 0.94177 0.95813 0.98794 1.00217 1.00915 1.02843 1.03996 1.04738 1.05960 1.07544 1.09822 1.10829 1.12966 1.15351 1.18441 1.20069 1.22058 1.26004 1.29544 1.30109 1.34224 1.36973 1.43891 1.47624 1.65021 1.69147 5.10590 5.11396 5.19347 7.37060 22.31118 22.33349 22.42469 22.55653 22.59144 22.60049 22.63433 22.64996 22.69014 22.72502 22.80935 31.40728 31.52573 41.49927 41.55232 191.61117</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-88.11515 -18.78163 -18.73410 -14.05935 -14.02860 -10.05393 -10.00339 -9.94678 -9.94064 -9.90707 -9.90159 -9.89522 -9.89174 -9.88862 -9.88632 -9.88602 -7.71623 -5.73934 -5.73441 -5.72583 -0.99107 -0.94514 -0.86906 -0.85341 -0.76973 -0.74290 -0.69631 -0.68407 -0.65015 -0.62557 -0.60280 -0.57247 -0.54995 -0.53883 -0.52324 -0.49178 -0.47437 -0.44449 -0.43386 -0.41370 -0.41027 -0.40064 -0.39639 -0.38581 -0.37966 -0.37053 -0.36222 -0.35414 -0.34838 -0.34367 -0.33666 -0.33140 -0.32750 -0.30088 -0.29917 -0.28746 -0.26916 -0.25184 -0.25118 -0.23707 -0.20967 -0.19836 -0.18093 -0.06208 -0.05160 -0.02432 -0.01889 -0.00813 0.02327 0.04902 0.08521 0.08935 0.09878 0.11032 0.11258 0.12090 0.12803 0.14000 0.14418 0.14672 0.15072 0.15575 0.15936 0.17426 0.19108 0.19693 0.20337 0.20583 0.22268 0.22899 0.23082 0.23935 0.24600 0.26142 0.27146 0.27394 0.28165 0.28776 0.29295 0.30317 0.31187 0.31957 0.33414 0.34408 0.34627 0.35567 0.36734 0.37254 0.38101 0.38518 0.39158 0.40144 0.40503 0.40867 0.42138 0.42348 0.42683 0.44591 0.45090 0.45707 0.47443 0.47855 0.49068 0.49250 0.51220 0.52142 0.53171 0.53648 0.55782 0.57378 0.58462 0.59916 0.64126 0.64860 0.65095 0.66389 0.67694 0.71661 0.72108 0.72316 0.76542 0.76705 0.78413 0.80995 0.83228 0.86486 0.87236 0.89076 0.92265 0.92826 0.94177 0.95813 0.98794 1.00217 1.00915 1.02843 1.03996 1.04738 1.05960 1.07544 1.09822 1.10829 1.12966 1.15351 1.18441 1.20069 1.22058 1.26004 1.29544 1.30109 1.34224 1.36973 1.43891 1.47624 1.65021 1.69147 5.10590 5.11396 5.19347 7.37060 22.31118 22.33349 22.42469 22.55653 22.59144 22.60049 22.63433 22.64996 22.69014 22.72502 22.80935 31.40728 31.52573 41.49927 41.55232 191.61117</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.177375 -0.257546 -0.260598 -0.449879 -0.573866 0.387349 0.331166 0.505122 -0.676644 -0.414877 -0.381119 -0.816228 -0.815437 0.252134 -0.819676 0.022878 0.238709 0.228220 0.304928 0.229205 0.225659 0.224723 0.223255 0.230905 0.222478 0.367637 0.301025 0.300294 0.344741 0.348067</array>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04377154e+00 -1.95817157e+00 -5.85783963e-01</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1084.6811766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.794E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.297E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0673617,-7.9207951,-6.1465666,-6.8294982,-4.3951508,4.6308763</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0437715 -1.9581716 -0.585784</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="3.82523671"
                        y3="0.7108096"
                        z3="-0.62275318">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000021740 -0.000011367 0.000021374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006205 -0.000036652 -0.000010876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018203 -0.000012416 0.000009382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008393 0.000032375 -0.000015393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002588 -0.000022709 -0.000019827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003712 0.000000799 -0.000005817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000841 0.000003224 0.000007075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003806 0.000010186 0.000000519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012265 -0.000006237 -0.000003227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005160 0.000008906 0.000002161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007140 -0.000019302 0.000006047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001718 -0.000006954 0.000001387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005514 0.000008509 -0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026332 0.000012153 0.000049265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019867 -0.000009729 -0.000021260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043745 0.000021164 -0.000024167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003759 0.000003135 -0.000004250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005684 0.000002426 0.000007702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003709 0.000009344 0.000006802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011185 0.000004978 -0.000004109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000492 0.000004474 -0.000012587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002585 0.000003919 -0.000002212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000007 0.000010103 -0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002488 -0.000002416 0.000001790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000735 0.000009128 0.000008558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009206 -0.000013408 -0.000001864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001901 0.000001842 0.000005916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001423 -0.000004207 -0.000000493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008248 -0.000003138 0.000006020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005077 0.000001868 -0.000004740</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.95213899"
                        y3="2.85594511"
                        z3="0.3754614"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58787871"
                        y3="-1.53376125"
                        z3="0.42823304"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.58211353"
                        y3="0.52703221"
                        z3="0.53003313"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.18904514"
                        y3="-1.90539112"
                        z3="-1.22045063"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.74535698"
                        y3="-1.09921717"
                        z3="0.00873629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.59424"
                        y3="0.02334243"
                        z3="-0.24267884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81237332"
                        y3="0.42144521"
                        z3="0.26602341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.37311365"
                        y3="-0.88440053"
                        z3="0.25826275"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.02029677"
                        y3="1.317224"
                        z3="-0.2308659"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6492798"
                        y3="1.53867567"
                        z3="0.01813053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3061785"
                        y3="-2.51057678"
                        z3="0.00937086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07637789"
                        y3="-0.16244643"
                        z3="-0.51462635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36470942"
                        y3="1.66898818"
                        z3="0.55601004"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.84307062"
                        y3="1.38765655"
                        z3="0.8597537"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44506036"
                        y3="-1.10056943"
                        z3="-0.3949203"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72213531"
                        y3="-1.74736263"
                        z3="0.45141631"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.66555533"
                        y3="2.18328255"
                        z3="-0.42270583"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.22545985"
                        y3="2.54412515"
                        z3="0.02257981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5209862"
                        y3="-3.25585208"
                        z3="0.22232273"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.10169283"
                        y3="-2.6305307"
                        z3="0.77003754"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76077769"
                        y3="-2.76736841"
                        z3="-0.96709327"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.59093496"
                        y3="-0.65512099"
                        z3="0.33349602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.57179886"
                        y3="0.80765032"
                        z3="-0.68982719"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.25420703"
                        y3="-0.79754912"
                        z3="-1.40447344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09754174"
                        y3="-0.36052167"
                        z3="0.66186948"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.33953726"
                        y3="2.33720083"
                        z3="1.10466128"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.97421843"
                        y3="0.65788901"
                        z3="1.67621549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.90361286"
                        y3="-1.52903348"
                        z3="-1.84165323"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.01679816"
                        y3="-2.91046602"
                        z3="-1.20256567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1948999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224674</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14N2O2S)]</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="3.82524"
                        y3="0.71081"
                        z3="-0.62275"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.95214"
                        y3="2.85595"
                        z3="0.37546"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.58788"
                        y3="-1.53376"
                        z3="0.42823"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.58211"
                        y3="0.52703"
                        z3="0.53003"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.18905"
                        y3="-1.90539"
                        z3="-1.22045"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.74536"
                        y3="-1.09922"
                        z3="0.00874"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.59424"
                        y3="0.02334"
                        z3="-0.24268"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81237"
                        y3="0.42145"
                        z3="0.26602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.37311"
                        y3="-0.8844"
                        z3="0.25826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0203"
                        y3="1.31722"
                        z3="-0.23087"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.64928"
                        y3="1.53868"
                        z3="0.01813"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30618"
                        y3="-2.51058"
                        z3="0.00937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07638"
                        y3="-0.16245"
                        z3="-0.51463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.36471"
                        y3="1.66899"
                        z3="0.55601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.84307"
                        y3="1.38766"
                        z3="0.85975"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44506"
                        y3="-1.10057"
                        z3="-0.39492"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72214"
                        y3="-1.74736"
                        z3="0.45142"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.66556"
                        y3="2.18328"
                        z3="-0.42271"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.22546"
                        y3="2.54413"
                        z3="0.02258"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.52099"
                        y3="-3.25585"
                        z3="0.22232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.10169"
                        y3="-2.63053"
                        z3="0.77004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.76078"
                        y3="-2.76737"
                        z3="-0.96709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.59093"
                        y3="-0.65512"
                        z3="0.3335"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5718"
                        y3="0.80765"
                        z3="-0.68983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.25421"
                        y3="-0.79755"
                        z3="-1.40447"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09754"
                        y3="-0.36052"
                        z3="0.66187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.33954"
                        y3="2.3372"
                        z3="1.10466"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.97422"
                        y3="0.65789"
                        z3="1.67622"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.90361"
                        y3="-1.52903"
                        z3="-1.84165"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0168"
                        y3="-2.91047"
                        z3="-1.20257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H14N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.1948999999999</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/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/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-13886.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=000224674-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224674</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000116 0.000038 0.058630 0.015210</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.717012e-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">1151.0371534698</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="3.825237"
                                 y3="0.71081"
                                 z3="-0.622753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.952139"
                                 y3="2.855945"
                                 z3="0.375461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.587879"
                                 y3="-1.533761"
                                 z3="0.428233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.582114"
                                 y3="0.527032"
                                 z3="0.530033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.189045"
                                 y3="-1.905391"
                                 z3="-1.220451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.745357"
                                 y3="-1.099217"
                                 z3="0.008736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.59424"
                                 y3="0.023342"
                                 z3="-0.242679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.812373"
                                 y3="0.421445"
                                 z3="0.266023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.373114"
                                 y3="-0.884401"
                                 z3="0.258263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.020297"
                                 y3="1.317224"
                                 z3="-0.230866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.64928"
                                 y3="1.538676"
                                 z3="0.018131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.306178"
                                 y3="-2.510577"
                                 z3="0.009371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.076378"
                                 y3="-0.162446"
                                 z3="-0.514626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.364709"
                                 y3="1.668988"
                                 z3="0.55601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.843071"
                                 y3="1.387657"
                                 z3="0.859754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.44506"
                                 y3="-1.100569"
                                 z3="-0.39492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.722135"
                                 y3="-1.747363"
                                 z3="0.451416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.665555"
                                 y3="2.183283"
                                 z3="-0.422706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.22546"
                                 y3="2.544125"
                                 z3="0.02258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.520986"
                                 y3="-3.255852"
                                 z3="0.222323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.101693"
                                 y3="-2.630531"
                                 z3="0.770038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.760778"
                                 y3="-2.767368"
                                 z3="-0.967093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.590935"
                                 y3="-0.655121"
                                 z3="0.333496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.571799"
                                 y3="0.80765"
                                 z3="-0.689827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.254207"
                                 y3="-0.797549"
                                 z3="-1.404473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.097542"
                                 y3="-0.360522"
                                 z3="0.661869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.339537"
                                 y3="2.337201"
                                 z3="1.104661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.974218"
                                 y3="0.657889"
                                 z3="1.676215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.903613"
                                 y3="-1.529033"
                                 z3="-1.841653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.016798"
                                 y3="-2.910466"
                                 z3="-1.202566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1948999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.721925 0.000000 2.770149 4.684864 0.000000 3.446815 2.363186 2.877555 0.000000 2.708156 5.974514 2.328089 4.689438 0.000000 6.844537 5.426718 5.367328 3.740120 7.088494 0.000000 7.460945 5.392152 6.410405 4.276999 8.078092 1.429668 0.000000 4.730865 3.008699 3.925666 1.423181 5.712964 2.472860 2.855880 0.000000 5.508515 4.405760 4.017465 2.426709 5.845223 1.411191 2.451192 1.421170 0.000000 6.883506 4.302969 6.325675 3.765732 7.958589 2.443806 1.415514 2.433978 2.792778 0.000000 5.573727 2.937731 5.249911 2.502916 6.890698 2.856563 2.479340 1.417769 2.450558 1.410932 0.000000 7.850732 6.860528 5.989117 4.961549 7.619520 1.518703 2.562665 3.857679 2.538333 3.845972 4.375139 0.000000 8.945000 6.800438 7.842852 5.795276 9.454317 2.566146 1.518290 4.374023 3.851330 2.549002 3.862984 2.986955 0.000000 2.891675 1.269519 3.430754 1.384627 4.889670 4.985490 5.285568 2.525894 3.755546 4.468914 3.064380 6.291642 6.781446 0.000000 1.902787 2.442546 2.964122 2.441581 4.121051 6.175703 6.672008 3.827317 4.827034 5.964352 4.573003 7.330255 8.185928 1.535240 0.000000 1.864815 4.739425 1.264909 3.420685 1.372135 6.203564 7.130084 4.569366 4.867050 6.904598 5.752263 6.908747 8.573757 3.592015 2.850941 0.000000 5.279682 4.898919 3.316980 2.622998 5.190357 2.170135 3.444728 2.178587 1.098082 3.890855 3.441713 2.730417 4.733353 4.004661 4.765059 4.301179 0.000000 7.636764 4.734199 7.324340 4.657636 8.890916 3.436235 2.168603 3.423312 3.889690 1.096913 2.162226 4.727384 2.738853 5.150334 6.681313 7.832324 4.987764 0.000000 5.411750 2.227935 5.597791 2.755630 7.117597 3.947685 3.469269 2.176161 3.439788 2.188826 1.091133 5.466221 4.737477 2.785568 4.311754 5.939012 4.342131 2.506502 0.000000 7.531474 7.031366 5.395229 4.902461 6.994988 2.178769 3.481553 4.055093 2.634897 4.622523 4.877403 1.103318 4.079495 6.282040 7.123314 6.373377 2.358789 5.595560 5.946261 0.000000 8.714393 7.469828 6.787496 5.653835 8.557115 2.182693 2.885506 4.515331 3.279638 4.213786 4.895098 1.107180 2.948189 6.957961 8.023941 7.787900 3.507552 4.978520 5.967284 1.785960 0.000000 8.352480 7.458933 6.616205 5.652890 8.000430 2.183128 2.888005 4.514664 3.278414 4.215950 4.896030 1.107287 2.953159 6.947785 8.013266 7.418201 3.505129 4.981402 5.968186 1.786172 1.775548 0.000000 9.562660 7.425710 8.226420 6.288294 9.981279 2.898276 2.186111 4.898796 4.224718 3.288895 4.522040 2.961062 1.107614 7.337028 8.693811 9.076245 4.991203 3.512188 5.421182 4.025015 2.512102 3.082628 0.000000 9.397774 6.920413 8.562278 6.279924 10.144764 3.480360 2.173895 4.869799 4.625026 2.642059 4.052377 4.078302 1.103279 7.099941 8.575992 9.221281 5.599086 2.365901 4.734293 5.162512 4.014163 4.017142 1.785289 0.000000 9.237020 7.418552 8.086973 6.289632 9.509794 2.895253 2.186119 4.899632 4.223164 3.292411 4.525179 2.954359 1.107613 7.330576 8.687218 8.762891 4.988602 3.517533 5.425317 4.019977 3.068649 2.510342 1.776009 1.785566 0.000000 3.199738 3.232465 1.911068 1.034794 3.935370 3.967383 4.793577 2.101414 2.557633 4.535240 3.400939 4.943808 6.288137 2.049755 2.478338 2.678678 2.297573 5.507662 3.773858 4.655092 5.674212 5.661245 6.703010 6.904478 6.693689 0.000000 2.421779 2.549607 4.000861 3.348177 4.911965 7.073610 7.432801 4.648848 5.770978 6.578106 5.167832 8.298563 8.927371 2.155800 1.099132 3.752085 5.797204 7.171322 4.696053 8.149018 8.953337 8.986838 9.449974 9.218005 9.485507 3.535579 0.000000 2.451997 3.257639 2.551479 2.655752 4.054243 6.211396 6.872368 4.047569 4.825820 6.325021 4.990167 7.229171 8.383605 2.206286 1.102891 2.757438 4.576942 7.128736 4.891798 6.901336 7.855150 8.004976 8.768622 8.868765 8.905948 2.363889 1.811138 0.000000 2.768666 6.305377 3.242689 5.341128 1.018894 7.881334 8.785220 6.396808 6.650000 8.572290 7.470612 8.472921 10.160157 5.338536 4.477780 2.098570 6.079052 9.445917 7.591542 7.897251 9.440856 8.796022 10.753164 10.794492 10.193503 4.703107 5.106355 4.569528 0.000000 3.672400 6.718169 2.568391 5.159006 1.019885 7.104549 8.213191 6.048080 5.940548 8.266696 7.306805 7.433349 9.524218 5.576519 4.909650 2.062742 5.152276 9.250568 7.663864 6.700166 8.359392 7.782455 9.987723 10.297013 9.510874 4.301208 5.772347 4.701862 1.761599 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O2S</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="-3.676816"
                                 y3="-0.387546"
                                 z3="-0.578186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.896151"
                                 y3="-2.787901"
                                 z3="0.020913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.313701"
                                 y3="1.614783"
                                 z3="0.76581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.409928"
                                 y3="-0.527994"
                                 z3="0.511883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.92183"
                                 y3="2.302626"
                                 z3="-0.770678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.984147"
                                 y3="1.003304"
                                 z3="0.159913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.772714"
                                 y3="-0.106699"
                                 z3="-0.275984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.983492"
                                 y3="-0.448244"
                                 z3="0.233557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.607348"
                                 y3="0.816826"
                                 z3="0.407123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.136327"
                                 y3="-1.359953"
                                 z3="-0.443448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.760419"
                                 y3="-1.552962"
                                 z3="-0.19778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.613393"
                                 y3="2.37132"
                                 z3="0.357494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.257466"
                                 y3="0.04942"
                                 z3="-0.552287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.247008"
                                 y3="-1.623733"
                                 z3="0.386002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.70457"
                                 y3="-1.323453"
                                 z3="0.763236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.204604"
                                 y3="1.349781"
                                 z3="-0.092131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.002732"
                                 y3="1.67008"
                                 z3="0.742059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.735099"
                                 y3="-2.2162"
                                 z3="-0.777412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.287966"
                                 y3="-2.527151"
                                 z3="-0.333115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.869305"
                                 y3="3.111546"
                                 z3="0.697653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.426326"
                                 y3="2.339164"
                                 z3="1.108463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.063789"
                                 y3="2.750438"
                                 z3="-0.580321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.809532"
                                 y3="0.385178"
                                 z3="0.347323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.70178"
                                 y3="-0.905182"
                                 z3="-0.881748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.451437"
                                 y3="0.801907"
                                 z3="-1.341557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.878985"
                                 y3="0.352509"
                                 z3="0.786653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.242848"
                                 y3="-2.275142"
                                 z3="0.875658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.78625"
                                 y3="-0.719101"
                                 z3="1.682179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.664178"
                                 y3="2.056918"
                                 z3="-1.423894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.700262"
                                 y3="3.284663"
                                 z3="-0.607355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H14N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.1948999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O2S/c1-7-3-4-9(5-8(7)2)13-10(14)6-16-11(12)15/h3-5,13H,6,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,10,11,9,15,7,6,8,14,16,5,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s4;s6s8;s7;s8s10;s6;s7;s2s4;s1s14;s1s3s5;s9;s10;s11;s12;s12;s12;s13;s13;s13;s4;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8570317 0.2277318 0.1887279</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= 8256 NPrTT= 41418 LenC2= 7254 LenP2D= 23322.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 196 RedAO= T EigKep= 4.68D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30.</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">-1084.27696588710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1083.58760653459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.689359352510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.25950338923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.671896854632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.61450460428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355001215049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.62645921880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011954614522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.67595564943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049496430634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68015590055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004200251124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68088325963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727359071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68096805812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084798498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68098151283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013454708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68098392121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002408377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109829313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114371925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109838699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109839221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109856435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109859082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109859168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109859181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109859181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1084.68109859185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1084.68109859</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.080277428892e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.849946934675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533951253722e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   402653184 MDV=   216146180</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146180 LenY=   216107323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 402652684 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=190202022.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 4.24D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 1.23D+02 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 4.59D-01 6.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 2.87D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 3.49D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 1.64D-12 1.17D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 7.10D-16 2.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 442 with 93 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 165.05 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">225.641 10.533 175.365 1.691 5.106 94.147</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">366.728 38.244 368.404 14.013 31.925 173.135</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">PT1492.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 02:46:54 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.11513 -18.78162 -18.73410 -14.05935 -14.02860 -10.05391 -10.00339 -9.94677 -9.94063 -9.90707 -9.90158 -9.89521 -9.89173 -9.88862 -9.88632 -9.88601 -7.71621 -5.73933 -5.73440 -5.72581 -0.99107 -0.94514 -0.86905 -0.85341 -0.76973 -0.74289 -0.69631 -0.68407 -0.65015 -0.62557 -0.60280 -0.57246 -0.54995 -0.53883 -0.52324 -0.49178 -0.47437 -0.44449 -0.43385 -0.41370 -0.41026 -0.40063 -0.39638 -0.38580 -0.37965 -0.37053 -0.36221 -0.35414 -0.34838 -0.34367 -0.33666 -0.33139 -0.32750 -0.30088 -0.29916 -0.28746 -0.26915 -0.25183 -0.25118 -0.23706 -0.20968 -0.19837 -0.18093</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.06207 -0.05160 -0.02431 -0.01888 -0.00812 0.02327 0.04902 0.08521 0.08935 0.09881 0.11033 0.11258 0.12091 0.12804 0.14000 0.14419 0.14671 0.15073 0.15576 0.15937 0.17428 0.19105 0.19693 0.20339 0.20584 0.22270 0.22900 0.23083 0.23935 0.24605 0.26147 0.27152 0.27394 0.28167 0.28777 0.29294 0.30322 0.31189 0.31961 0.33421 0.34412 0.34629 0.35565 0.36733 0.37257 0.38102 0.38519 0.39159 0.40146 0.40502 0.40868 0.42140 0.42347 0.42704 0.44593 0.45090 0.45707 0.47445 0.47855 0.49068 0.49252 0.51220 0.52143 0.53171 0.53651 0.55783 0.57378 0.58462 0.59916 0.64126 0.64862 0.65094 0.66388 0.67697 0.71663 0.72109 0.72311 0.76543 0.76706 0.78413 0.80995 0.83233 0.86486 0.87236 0.89077 0.92265 0.92828 0.94177 0.95816 0.98793 1.00216 1.00916 1.02843 1.03997 1.04739 1.05962 1.07548 1.09822 1.10829 1.12968 1.15352 1.18446 1.20072 1.22060 1.26004 1.29545 1.30110 1.34226 1.36975 1.43892 1.47623 1.65021 1.69145 5.10589 5.11396 5.19349 7.37061 22.31119 22.33351 22.42468 22.55654 22.59144 22.60050 22.63434 22.64997 22.69015 22.72502 22.80936 31.40728 31.52573 41.49928 41.55232 191.61119</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.177190 -0.257465 -0.260658 -0.449900 -0.573889 0.387248 0.331421 0.505243 -0.676840 -0.415040 -0.380983 -0.816208 -0.815446 0.252020 -0.819654 0.023145 0.238755 0.228274 0.304907 0.229208 0.225652 0.224707 0.223234 0.230904 0.222458 0.367613 0.301024 0.300278 0.344735 0.348069</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 N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.177190 -0.257465 -0.260658 -0.082287 0.118916 0.387248 0.331421 0.505243 -0.438085 -0.186766 -0.076077 -0.136641 -0.138850 0.252020 -0.218352 0.023145</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.55985706e-01 2.06974930e+00 -2.62724008e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25640735e+02 1.05332285e+01 1.75364672e+02 1.69081916e+00 5.10611346e+00 9.41467762e+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">-10.8857 -5.6869 -1.0254 0.0012 0.0013 0.0021 28.5532 37.4875 57.8198</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">28.4170 37.4834 57.8063 75.0767 85.7316 115.7522 138.7659 147.1233 153.6730 186.2399 198.5180 236.1574 274.2645 295.6859 324.5272 350.9095 389.4227 439.5218 442.5512 448.4688 465.6218 477.4015 535.2373 545.8583 570.6227 592.5926 613.9081 643.2682 654.3376 725.2110 735.0035 739.3975 781.8190 844.9625 849.4459 874.1711 897.1859 910.8830 960.8339 977.7526 994.6912 1014.2397 1030.2135 1053.0419 1060.9101 1124.2943 1145.7113 1182.3800 1222.8947 1243.0695 1248.0056 1273.6304 1277.4670 1312.1366 1370.7970 1392.7545 1401.6385 1409.5240 1413.5952 1461.3468 1469.2930 1473.9554 1478.4303 1505.3497 1543.1902 1591.4686 1598.7461 1621.3857 1628.3797 1653.0901 2964.7587 2968.8941 3034.9463 3041.8201 3043.8850 3080.3810 3083.2214 3110.8283 3124.7578 3143.5495 3195.4515 3320.9294 3521.9419 3673.9071</array>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8332</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.808E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2353951</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2521969</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O2S1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0436375 -1.9581509 -0.5858844</array>
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