<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="2.53277"
                        y3="1.01871"
                        z3="1.01465"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.58268"
                        y3="1.53172"
                        z3="2.36299"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.64899"
                        y3="0.29163"
                        z3="0.45385"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.2653"
                        y3="-0.45961"
                        z3="2.07216"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.14215"
                        y3="-0.02466"
                        z3="1.03941"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.80568"
                        y3="-1.0298"
                        z3="0.12966"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.05508"
                        y3="2.26048"
                        z3="-0.07222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.48632"
                        y3="-1.63497"
                        z3="0.16724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3280"
                        y3="3.36101"
                        z3="0.40097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.39839"
                        y3="2.18613"
                        z3="-1.42709"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74125"
                        y3="-1.45231"
                        z3="-0.85617"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.49865"
                        y3="-1.24291"
                        z3="1.16102"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.27502"
                        y3="4.29679"
                        z3="-1.83734"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.78532"
                        y3="-2.6451"
                        z3="-0.77601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.93763"
                        y3="4.3732"
                        z3="-0.47323"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0110"
                        y3="3.19549"
                        z3="-2.30799"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8770"
                        y3="-1.83035"
                        z3="1.04286"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.40296"
                        y3="-2.43501"
                        z3="-1.7663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.12973"
                        y3="-3.03909"
                        z3="-1.73622"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.85679"
                        y3="5.38553"
                        z3="-2.76629"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.73453"
                        y3="-1.40672"
                        z3="0.01933"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.30955"
                        y3="-2.76811"
                        z3="1.98808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.02724"
                        y3="-1.9316"
                        z3="-0.06085"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.60195"
                        y3="-3.29454"
                        z3="1.89844"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.4597"
                        y3="-2.87701"
                        z3="0.87582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.46344"
                        y3="0.09697"
                        z3="1.8451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.07071"
                        y3="3.43263"
                        z3="1.46475"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.98115"
                        y3="1.33582"
                        z3="-1.79999"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.75886"
                        y3="-1.04417"
                        z3="-0.86462"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.76609"
                        y3="-3.12915"
                        z3="-0.74234"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.37263"
                        y3="5.22567"
                        z3="-0.0995"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.28249"
                        y3="3.12952"
                        z3="-3.36006"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.13089"
                        y3="-2.75789"
                        z3="-2.51343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.11863"
                        y3="-3.81426"
                        z3="-2.45547"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.35819"
                        y3="6.33399"
                        z3="-2.51672"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.08914"
                        y3="5.16875"
                        z3="-3.81783"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.22625"
                        y3="5.57308"
                        z3="-2.70963"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.39595"
                        y3="-0.6686"
                        z3="-0.70707"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.64363"
                        y3="-3.07995"
                        z3="2.79317"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.69881"
                        y3="-1.60235"
                        z3="-0.85205"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.94114"
                        y3="-4.0260"
                        z3="2.63055"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.46727"
                        y3="-3.28544"
                        z3="0.81039"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C20H17NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</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/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/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-2954.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=000233206.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">000233206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 16 14 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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="44">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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 5 7 12 6 26 8 11 9 10 12 14 15 27 16 28 18 29 17 15 16 20 19 30 31 32 21 22 19 33 34 35 36 37 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.4435 1.4454 1.7387 1.718 1.224 1.3968 1.0605 1.4272 1.4232 1.4013 1.3997 1.4718 1.414 1.3933 1.0968 1.3946 1.0962 1.3815 1.0964 1.503 1.4073 1.4057 1.491 1.3837 1.0942 1.0889 1.0885 1.4009 1.4 1.4096 1.0919 1.0862 1.1015 1.0985 1.1006 1.3975 1.0895 1.3984 1.0904 1.3993 1.0888 1.3985 1.0891 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 5 1 1 6 5 5 8 1 1 9 6 6 12 7 7 15 7 7 16 6 6 18 4 4 8 15 15 16 8 8 19 9 9 13 10 10 13 12 12 21 11 11 19 14 14 18 13 13 13 35 35 36 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 5 7 5 7 7 6 26 26 8 11 11 9 10 10 12 14 14 15 27 27 16 28 28 18 29 29 8 17 17 16 20 20 19 30 30 13 31 31 13 32 32 21 22 22 19 33 33 18 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">120.9636 103.1566 110.1009 108.743 109.4434 102.7308 127.9658 116.9932 115.0359 120.3996 120.4242 119.1722 119.8871 120.3842 119.7261 121.8364 118.4742 119.6877 120.2685 120.0338 119.6959 120.3222 120.0588 119.6174 120.4333 120.3261 119.142 122.8187 118.913 118.268 119.5115 119.8026 120.6849 121.7683 119.0125 119.2189 120.1046 119.9212 119.974 120.0649 119.8251 120.1098 120.042 119.4776 120.4464 120.7951 119.859 119.343 119.3492 120.7641 119.8824 111.0943 113.1391 111.6151 106.8898 106.8298 106.9203 119.6423 120.116 120.2411 119.6327 120.0927 120.2731 120.08 119.9128 120.0071 120.0884 119.8407 120.0698 120.1066 119.9358 119.9572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">2 2 3 3 7 7 2 2 3 3 5 5 1 1 26 26 5 5 11 11 5 5 8 8 1 1 10 10 1 1 9 9 6 6 14 14 6 6 12 12 7 7 27 27 7 7 28 28 6 6 29 29 4 4 8 8 16 16 20 20 15 15 20 20 15 15 15 16 16 16 8 8 30 30 12 12 22 22 12 12 21 21 11 11 33 33 17 17 38 38 17 17 39 39 21 21 40 40 22 22 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">6 26 6 26 6 26 9 10 9 10 9 10 8 11 8 11 12 14 12 14 18 29 18 29 15 27 15 27 16 28 16 28 4 17 4 17 19 30 19 30 13 31 13 31 13 32 13 32 19 33 19 33 21 22 21 22 9 31 9 31 10 32 10 32 35 36 37 35 36 37 18 34 18 34 23 38 23 38 24 39 24 39 14 34 14 34 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-162.5595 16.5769 -32.9713 146.165 82.9436 -97.92 -23.2939 156.119 -158.5441 20.8689 86.0456 -94.5414 -169.0291 10.2346 11.8203 -168.916 -0.7155 179.7669 -179.9884 0.4941 -179.213 4.4285 0.0597 -176.2988 179.9394 0.4352 0.5225 -178.9816 -179.9406 -0.4135 -0.5267 179.0004 -5.8644 173.9349 173.6474 -6.5533 -1.0374 178.7811 179.4344 -0.7471 -0.1574 179.9857 179.3484 -0.5085 0.1656 179.9923 -179.3636 0.4631 -0.1091 -179.4935 176.2922 -3.0922 107.2741 -70.6145 -72.5331 109.5782 -0.2043 179.6525 -179.8447 0.0121 0.2003 -179.6259 179.8375 0.0113 65.4698 -174.2989 -53.6505 -114.1663 6.0649 126.7134 0.9986 -179.759 -178.8195 0.4229 -178.2538 1.4696 -0.3859 179.3375 178.5852 -0.9846 0.7052 -178.8646 -0.4119 -179.661 178.9757 -0.2734 -0.121 179.7435 -179.8441 0.0204 -0.5185 179.8563 179.0505 -0.5747 0.3054 -179.9253 -179.5589 0.2103 0.0163 -179.7529 179.6406 -0.1286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17766 NPrTT= 90675 LenC2= 14853 LenP2D= 45602.</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= 292 RedAO= T EigKep= 5.38D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 228</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="120">0.00193 0.00532 0.00723 0.00885 0.01263 0.01554 0.01590 0.01696 0.01770 0.01817 0.01848 0.01910 0.01998 0.02024 0.02045 0.02073 0.02085 0.02092 0.02100 0.02102 0.02105 0.02107 0.02109 0.02111 0.02112 0.02119 0.02124 0.02133 0.02137 0.02150 0.02178 0.02213 0.02933 0.03785 0.06749 0.07182 0.07301 0.09996 0.10920 0.13168 0.15365 0.15621 0.15944 0.15975 0.15987 0.15992 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16008 0.16040 0.16062 0.16103 0.18364 0.19197 0.21139 0.21995 0.22006 0.22021 0.22078 0.22616 0.23132 0.23530 0.23819 0.24380 0.24587 0.24946 0.25007 0.25408 0.27364 0.27960 0.30974 0.31892 0.33376 0.33520 0.33619 0.33741 0.33851 0.34039 0.34106 0.34272 0.34583 0.34686 0.34782 0.34906 0.34917 0.34937 0.34956 0.34979 0.35070 0.35270 0.36912 0.38693 0.39732 0.41185 0.41351 0.41772 0.41830 0.42263 0.43142 0.43530 0.44946 0.44958 0.45521 0.45798 0.45840 0.46032 0.46321 0.47023 0.47649 0.47897 0.49433 0.58449 0.86045 0.96891 0.98500</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.73809533D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00109194 0.00000106 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000208 0.00000203 0.00000203</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="218">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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="218">3.06151 3.07536 3.45617 3.57289 2.44385 2.62767 1.98876 2.75050 2.69747 2.65516 2.64956 2.79199 2.69855 2.66518 2.06885 2.67214 2.06830 2.65146 2.06641 2.83737 2.68814 2.68101 2.86790 2.64927 2.06726 2.07151 2.07048 2.68670 2.68546 2.68325 2.07099 2.06773 2.09066 2.08408 2.08894 2.66822 2.06889 2.66315 2.06877 2.67227 2.07017 2.67558 2.06987 2.07060 2.13444 1.78569 1.89633 1.93033 1.87431 1.81807 2.22616 2.02291 2.02926 2.06203 2.14241 2.07866 2.05637 2.06806 2.15854 2.09760 2.06472 2.12017 2.05140 2.10743 2.12417 2.05211 2.10430 2.12647 2.10118 2.07814 2.10183 2.11003 2.04493 2.12810 2.07280 2.09903 2.11125 2.12641 2.06917 2.08715 2.11622 2.08133 2.08562 2.11519 2.08098 2.08699 2.14174 2.05878 2.07929 2.11450 2.07598 2.09205 2.07878 2.10136 2.10285 1.93721 1.94935 1.94202 1.87977 1.86819 1.88392 2.09895 2.09388 2.08959 2.10272 2.06919 2.11127 2.09793 2.08974 2.09549 2.09580 2.09223 2.09514 2.09116 2.09576 2.09621 -2.96874 0.28337 -0.66879 2.58332 1.34007 -1.69101 -0.48036 2.63917 -2.82182 0.29771 1.41335 -1.75031 -2.86530 0.29075 0.16543 -2.96171 0.04335 -3.05864 -3.11215 0.06905 3.09394 0.02057 -0.03307 -3.10644 3.13306 0.01181 0.01478 -3.10648 -3.13395 -0.01837 -0.01581 3.09977 -0.24867 2.87501 2.85203 -0.30748 -0.05763 3.05155 3.12411 -0.04990 -0.00287 -3.13967 3.11818 -0.01862 0.00496 3.14035 -3.11026 0.02512 -0.01715 -3.11965 3.05529 -0.04721 2.45187 -0.60060 -0.67245 2.55827 -0.00702 3.12977 -3.13315 0.00364 0.00594 -3.12943 3.13196 -0.00341 1.14041 -3.04475 -0.93811 -1.98538 0.11265 2.21929 0.00855 3.12936 -3.10030 0.02051 -3.06841 0.03088 -0.01694 3.08234 3.08956 -0.04607 0.03381 -3.10182 0.03005 -3.09075 3.13219 0.01139 -0.00972 3.12432 -3.10911 0.02493 -0.02398 3.12484 3.11150 -0.02286 0.01983 -3.13301 -3.11419 0.01616 -0.00302 -3.13336 3.13133 0.00099</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="218">-0.00008 -0.00010 0.00075 0.00000 0.00010 -0.00010 0.00006 0.00003 0.00011 0.00004 0.00002 -0.00018 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00006 0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00007 0.00010 0.00011 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00029 -0.00017 -0.00035 -0.00029 0.00001 0.00056 -0.00016 0.00004 -0.00012 0.00007 -0.00001 -0.00007 -0.00023 0.00026 -0.00003 -0.00009 0.00003 0.00006 0.00003 -0.00014 0.00011 -0.00001 0.00005 -0.00005 0.00005 -0.00010 0.00004 0.00008 0.00005 -0.00014 -0.00003 0.00006 -0.00003 0.00002 -0.00012 0.00010 0.00000 -0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00023 -0.00019 -0.00002 -0.00002 0.00011 -0.00008 -0.00001 0.00004 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00234 0.00032 -0.00227 0.00039 -0.00209 0.00057 0.00140 0.00144 0.00127 0.00131 0.00132 0.00136 0.00150 0.00214 -0.00116 -0.00052 0.00077 0.00043 0.00015 -0.00019 -0.00040 -0.00025 0.00025 0.00039 -0.00028 -0.00005 -0.00033 -0.00010 0.00027 0.00012 0.00031 0.00016 -0.00011 -0.00050 0.00023 -0.00015 -0.00008 -0.00006 -0.00042 -0.00040 0.00019 0.00018 -0.00004 -0.00005 -0.00016 -0.00014 -0.00001 0.00002 -0.00004 -0.00027 -0.00019 -0.00043 0.00048 0.00015 0.00085 0.00052 -0.00006 -0.00004 -0.00008 -0.00006 0.00004 0.00001 0.00006 0.00004 0.00075 0.00073 0.00075 0.00072 0.00071 0.00073 0.00029 0.00013 0.00027 0.00011 -0.00053 -0.00032 -0.00020 0.00001 0.00041 0.00030 0.00007 -0.00003 -0.00023 -0.00007 0.00001 0.00017 0.00018 0.00021 -0.00002 0.00000 0.00007 0.00000 0.00018 0.00011 -0.00004 -0.00006 -0.00007 -0.00008 -0.00009 -0.00007 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="218">3.06143 3.07526 3.45691 3.57289 2.44395 2.62757 1.98882 2.75053 2.69758 2.65520 2.64958 2.79181 2.69857 2.66516 2.06886 2.67210 2.06829 2.65140 2.06645 2.83737 2.68815 2.68105 2.86788 2.64923 2.06730 2.07152 2.07050 2.68663 2.68555 2.68336 2.07099 2.06774 2.09067 2.08409 2.08894 2.66820 2.06893 2.66316 2.06878 2.67231 2.07018 2.67558 2.06988 2.07061 2.13474 1.78552 1.89598 1.93004 1.87432 1.81863 2.22600 2.02295 2.02914 2.06210 2.14241 2.07859 2.05614 2.06831 2.15851 2.09751 2.06475 2.12023 2.05143 2.10729 2.12428 2.05210 2.10436 2.12642 2.10123 2.07804 2.10187 2.11011 2.04498 2.12796 2.07276 2.09909 2.11123 2.12643 2.06905 2.08725 2.11622 2.08131 2.08565 2.11524 2.08097 2.08696 2.14197 2.05860 2.07927 2.11448 2.07609 2.09196 2.07878 2.10141 2.10281 1.93719 1.94932 1.94202 1.87978 1.86820 1.88396 2.09895 2.09392 2.08956 2.10274 2.06918 2.11125 2.09798 2.08970 2.09548 2.09578 2.09220 2.09519 2.09114 2.09573 2.09626 -2.97108 0.28369 -0.67106 2.58371 1.33798 -1.69043 -0.47896 2.64061 -2.82055 0.29902 1.41467 -1.74895 -2.86380 0.29289 0.16428 -2.96222 0.04412 -3.05821 -3.11200 0.06886 3.09354 0.02032 -0.03282 -3.10605 3.13279 0.01176 0.01445 -3.10658 -3.13368 -0.01825 -0.01549 3.09993 -0.24879 2.87451 2.85226 -0.30763 -0.05771 3.05149 3.12369 -0.05030 -0.00268 -3.13950 3.11814 -0.01868 0.00480 3.14021 -3.11027 0.02514 -0.01719 -3.11993 3.05509 -0.04764 2.45235 -0.60045 -0.67160 2.55879 -0.00707 3.12973 -3.13322 0.00357 0.00598 -3.12941 3.13202 -0.00337 1.14116 -3.04402 -0.93735 -1.98465 0.11336 2.22002 0.00883 3.12949 -3.10004 0.02062 -3.06893 0.03056 -0.01714 3.08235 3.08997 -0.04577 0.03389 -3.10185 0.02982 -3.09082 3.13220 0.01157 -0.00953 3.12453 -3.10913 0.02494 -0.02391 3.12484 3.11168 -0.02275 0.01979 -3.13307 -3.11425 0.01608 -0.00311 -3.13343 3.13131 0.00099</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">0.000153 0.000021 0.004440 0.001092</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">-2.660946e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 3 5 7 12 6 26 8 11 9 10 12 14 15 27 16 28 18 29 17 15 16 20 19 30 31 32 21 22 19 33 34 35 36 37 23 38 24 39 25 40 25 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.6201 1.6274 1.8289 1.8907 1.2932 1.3905 1.0524 1.4555 1.4274 1.4051 1.4021 1.4775 1.428 1.4104 1.0948 1.414 1.0945 1.4031 1.0935 1.5015 1.4225 1.4187 1.5176 1.4019 1.0939 1.0962 1.0957 1.4217 1.4211 1.4199 1.0959 1.0942 1.1063 1.1028 1.1054 1.412 1.0948 1.4093 1.0947 1.4141 1.0955 1.4159 1.0953 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 5 1 1 6 5 5 8 1 1 9 6 6 12 7 7 15 7 7 16 6 6 18 4 4 8 15 15 16 8 8 19 9 9 13 10 10 13 12 12 21 11 11 19 14 14 18 13 13 13 35 35 36 17 17 23 17 17 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 5 7 5 7 7 6 26 26 8 11 11 9 10 10 12 14 14 15 27 27 16 28 28 18 29 29 8 17 17 16 20 20 19 30 30 13 31 31 13 32 32 21 22 22 19 33 33 18 34 34 35 36 37 36 37 37 23 38 38 24 39 39 25 40 40 25 41 41 24 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">122.2947 102.3123 108.6518 110.5997 107.3898 104.1676 127.5494 115.9044 116.2679 118.1454 122.7513 119.0982 117.8211 118.4909 123.675 120.1833 118.2998 121.4768 117.5364 120.7471 121.7059 117.5774 120.5676 121.8376 120.3886 119.0689 120.4259 120.8955 117.1658 121.9311 118.7626 120.2655 120.9659 121.8346 118.5547 119.5849 121.2503 119.2517 119.4974 121.1917 119.2316 119.5758 122.7124 117.9596 119.1343 121.152 118.9448 119.8654 119.1056 120.3993 120.4843 110.9939 111.6896 111.2697 107.7027 107.0394 107.9408 120.261 119.9703 119.7244 120.4769 118.5556 120.9666 120.2026 119.733 120.0629 120.0804 119.8759 120.0424 119.8148 120.0782 120.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">2 2 3 3 7 7 2 2 3 3 5 5 1 1 26 26 5 5 11 11 5 5 8 8 1 1 10 10 1 1 9 9 6 6 14 14 6 6 12 12 7 7 27 27 7 7 28 28 6 6 29 29 4 4 8 8 16 16 20 20 15 15 20 20 15 15 15 16 16 16 8 8 30 30 12 12 22 22 12 12 21 21 11 11 33 33 17 17 38 38 17 17 39 39 21 21 40 40 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">6 26 6 26 6 26 9 10 9 10 9 10 8 11 8 11 12 14 12 14 18 29 18 29 15 27 15 27 16 28 16 28 4 17 4 17 19 30 19 30 13 31 13 31 13 32 13 32 19 33 19 33 21 22 21 22 9 31 9 31 10 32 10 32 35 36 37 35 36 37 18 34 18 34 23 38 23 38 24 39 24 39 14 34 14 34 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">-170.0963 16.2358 -38.3186 148.0135 76.7804 -96.8875 -27.5227 151.213 -161.6784 17.0573 80.9788 -100.2855 -164.1694 16.6585 9.4787 -169.6934 2.4837 -175.247 -178.3132 3.9561 177.2697 1.1786 -1.8948 -177.9859 179.5114 0.6765 0.8467 -177.9883 -179.5621 -1.0526 -0.9057 177.6038 -14.248 164.7257 163.4092 -17.6171 -3.3019 174.8408 178.9981 -2.8591 -0.1646 -179.8899 178.6584 -1.0669 0.2845 179.9287 -178.2049 1.4394 -0.9827 -178.7429 175.0551 -2.7052 140.4819 -34.4116 -38.5283 146.5783 -0.402 179.3227 -179.5162 0.2085 0.3402 -179.3029 179.4479 -0.1951 65.3407 -174.4511 -53.7496 -113.7537 6.4545 127.1559 0.4897 179.2993 -177.6344 1.1752 -175.8067 1.7692 -0.9707 176.6052 177.0189 -2.6395 1.9374 -177.721 1.7215 -177.0871 179.4614 0.6528 -0.5568 179.0105 -178.1386 1.4286 -1.374 179.0401 178.2761 -1.3098 1.1361 -179.5083 -178.4298 0.9259 -0.1731 -179.5286 179.4121</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.532772"
                                 y3="1.018713"
                                 z3="1.014649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.58268"
                                 y3="1.531715"
                                 z3="2.362988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.648994"
                                 y3="0.291627"
                                 z3="0.453852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.265304"
                                 y3="-0.459612"
                                 z3="2.072162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.142154"
                                 y3="-0.024661"
                                 z3="1.039415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.805683"
                                 y3="-1.029804"
                                 z3="0.129655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.055078"
                                 y3="2.260483"
                                 z3="-0.072222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.486316"
                                 y3="-1.634969"
                                 z3="0.167236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.3280"
                                 y3="3.361005"
                                 z3="0.400972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.398389"
                                 y3="2.18613"
                                 z3="-1.427086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.741245"
                                 y3="-1.45231"
                                 z3="-0.856166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.498645"
                                 y3="-1.24291"
                                 z3="1.161023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.275019"
                                 y3="4.296792"
                                 z3="-1.837339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.785316"
                                 y3="-2.645103"
                                 z3="-0.776012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.937628"
                                 y3="4.373201"
                                 z3="-0.473226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.011002"
                                 y3="3.195492"
                                 z3="-2.307991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8770"
                                 y3="-1.830352"
                                 z3="1.042863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.40296"
                                 y3="-2.435014"
                                 z3="-1.766301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.129729"
                                 y3="-3.039091"
                                 z3="-1.73622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.856793"
                                 y3="5.385528"
                                 z3="-2.766292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.734533"
                                 y3="-1.406724"
                                 z3="0.019329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.309549"
                                 y3="-2.768112"
                                 z3="1.988078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.027245"
                                 y3="-1.931598"
                                 z3="-0.060852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.60195"
                                 y3="-3.29454"
                                 z3="1.898435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.459702"
                                 y3="-2.877012"
                                 z3="0.875816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.463439"
                                 y3="0.096971"
                                 z3="1.845096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.07071"
                                 y3="3.432625"
                                 z3="1.464746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.981145"
                                 y3="1.335824"
                                 z3="-1.799991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.758859"
                                 y3="-1.044169"
                                 z3="-0.864622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.766089"
                                 y3="-3.129146"
                                 z3="-0.742335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.372627"
                                 y3="5.225669"
                                 z3="-0.099501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.282492"
                                 y3="3.129519"
                                 z3="-3.360064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.130889"
                                 y3="-2.757886"
                                 z3="-2.513433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.118628"
                                 y3="-3.814257"
                                 z3="-2.455469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.358186"
                                 y3="6.333988"
                                 z3="-2.516724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.08914"
                                 y3="5.168751"
                                 z3="-3.817833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.226246"
                                 y3="5.573084"
                                 z3="-2.709632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.39595"
                                 y3="-0.668603"
                                 z3="-0.707067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.643626"
                                 y3="-3.07995"
                                 z3="2.793173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.69881"
                                 y3="-1.602354"
                                 z3="-0.852052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.941137"
                                 y3="-4.025999"
                                 z3="2.630551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.467268"
                                 y3="-3.28544"
                                 z3="0.810391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.443496 0.000000 1.445372 2.513890 0.000000 4.210601 4.342458 5.228156 0.000000 1.738695 2.499853 2.593679 2.655485 0.000000 2.821785 3.834954 3.152095 2.896108 1.396849 0.000000 1.717985 2.596096 2.587222 4.798149 2.700194 3.525299 0.000000 4.107923 4.926251 4.571073 2.370027 2.450654 1.427200 4.657314 0.000000 2.704516 2.961424 3.848492 4.910725 3.450345 4.430083 1.401322 5.320351 0.000000 2.709795 3.850569 2.948064 5.715534 3.542506 3.911826 1.399660 5.046205 2.422367 0.000000 3.198815 4.469381 2.897753 4.312759 2.447513 1.423247 3.807610 2.458199 4.991910 3.741127 0.000000 4.624790 5.079417 5.417848 1.224001 2.910797 2.533587 5.140389 1.471779 5.455606 5.800302 3.822275 0.000000 4.523448 5.195996 5.189090 6.660392 5.193103 5.697540 2.805474 6.504338 2.426631 2.425935 5.850833 6.882709 0.000000 5.257349 6.216311 5.458943 3.621996 3.725269 2.441455 5.712087 1.414033 6.474931 5.822430 2.795119 2.495413 7.318559 0.000000 4.001356 4.338704 4.987006 5.889651 4.655223 5.438137 2.423443 6.207730 1.393253 2.797669 5.893133 6.336158 1.407294 7.233036 0.000000 4.006313 4.991294 4.329345 6.578731 4.725400 5.024743 2.423808 5.974671 2.798637 1.394587 4.876744 6.637100 1.405719 6.654240 2.430122 0.000000 6.114213 6.546322 6.887549 2.352860 4.406147 3.877755 6.504132 2.553481 6.711500 7.075486 5.007735 1.502968 7.942085 2.889164 7.438681 7.770450 0.000000 4.575848 5.846170 4.172328 5.075002 3.708081 2.434339 5.034169 2.819220 6.188419 4.739295 1.381481 4.290647 6.733396 2.411091 6.945529 5.689090 5.155102 0.000000 5.459640 6.611561 5.317455 4.806621 4.220894 2.824117 5.878890 2.444221 6.853078 5.704850 2.426799 3.777815 7.425436 1.383667 7.562402 6.537288 4.269048 1.409585 0.000000 6.014440 6.643800 6.641803 7.879061 6.620799 7.038864 4.296488 7.726377 3.788442 3.795542 7.154500 8.056555 1.491044 8.434973 2.507886 2.517637 8.973282 7.903111 8.518443 0.000000 6.793564 7.350805 7.588786 3.347870 5.170372 4.557170 6.853932 3.259584 6.964634 7.253513 5.545513 2.515849 7.814917 3.296063 7.448438 7.720621 1.400873 5.535313 4.547427 8.658790 0.000000 7.029959 7.303933 7.754816 3.084669 5.314522 4.838449 7.636153 3.545437 7.848047 8.293878 5.944037 2.507914 9.250132 3.745274 8.665730 9.073535 1.399973 6.034406 5.076658 10.317184 2.431041 0.000000 8.186263 8.705199 8.971331 4.568226 6.550456 5.905301 8.230004 4.556320 8.283361 8.600135 6.831888 3.797142 9.036995 4.360562 8.689088 8.992975 2.419089 6.671546 5.534237 9.771471 1.397507 2.801491 0.000000 8.383883 8.667610 9.111832 4.381804 6.665190 6.123733 8.891445 4.763367 9.038970 9.492185 7.156658 3.792554 10.301606 4.705436 9.752228 10.175739 2.418947 7.087173 5.971998 11.265040 2.801303 1.398379 2.424313 0.000000 8.892446 9.291311 9.653324 4.986787 7.193551 6.574495 9.152297 5.174874 9.230993 9.627479 7.542094 4.294369 10.206916 4.963084 9.762752 10.140185 2.791729 7.366972 6.171770 11.019647 2.423123 2.423251 1.399348 1.398506 0.000000 2.412756 2.611108 3.481553 1.830272 1.060458 2.080743 3.300031 2.591692 3.672448 4.337717 3.365988 2.472450 5.644244 3.993566 4.887291 5.407764 3.939122 4.509527 4.772009 7.027692 4.818453 4.739682 6.155919 6.096176 6.698334 0.000000 2.857829 2.589662 4.187520 4.579893 3.484083 4.665402 2.169140 5.457872 1.096787 3.417481 5.449664 5.343637 3.419399 6.738294 2.158270 3.895372 6.592520 6.706657 7.281122 4.664898 6.971290 7.609841 8.263619 8.810330 9.099705 3.411749 0.000000 2.867716 4.186591 2.572193 6.020755 3.646236 3.748648 2.167436 4.971808 3.417380 1.096213 3.194033 5.957012 3.417542 5.575172 3.893832 2.158149 7.240466 4.087912 5.222501 4.674047 7.478758 8.412169 8.822412 9.624030 9.805908 4.600028 4.324910 0.000000 2.799689 4.133241 2.077273 5.016004 2.697867 2.191732 3.470437 3.456145 4.801525 3.298657 1.096444 4.719012 5.627950 3.889989 5.728697 4.540631 6.001624 2.141480 3.413462 6.969592 6.563304 6.923543 7.877626 8.178029 8.598441 3.730111 5.321418 2.566845 0.000000 6.226711 7.090730 6.515802 3.911341 4.611978 3.432436 6.640668 2.167419 7.280288 6.787041 3.889232 2.692988 8.098884 1.094234 7.979205 7.531185 2.471421 3.401940 2.142439 9.136497 2.724269 3.157177 3.540294 3.878547 4.040391 4.698236 7.481676 6.602335 4.983697 0.000000 4.858604 4.959182 5.948576 6.302488 5.427271 6.274631 3.409357 6.919341 2.154108 3.886514 6.858649 6.850773 2.167304 7.984206 1.088852 3.418087 7.851911 7.907330 8.428767 2.715096 7.802020 9.045272 8.965856 10.066386 10.030989 5.485731 2.479757 4.982663 6.752065 8.648137 0.000000 4.863770 5.949489 4.946404 7.414701 5.532146 5.626639 3.408349 6.542820 3.887163 2.154024 5.249344 7.338621 2.167076 7.031005 3.418953 1.088539 8.402764 5.854715 6.732236 2.734001 8.258474 9.729111 9.483246 10.784984 10.675330 6.292773 4.983882 2.477758 4.886085 7.900279 4.321192 0.000000 5.183780 6.510321 4.517627 6.151737 4.590299 3.424668 5.581155 3.911098 6.824897 5.069024 2.145434 5.382406 7.138494 3.396410 7.512571 5.958128 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11.386482 7.627793 5.560586 4.726806 7.078827 9.298716 3.787166 2.406680 8.100511 9.165652 1.767215 0.000000 6.498057 7.067829 7.274538 7.767794 6.874782 7.261168 4.809750 7.765310 4.121266 4.472705 7.527451 7.940954 2.154904 8.461090 2.792102 3.289307 8.713127 8.226410 8.674319 1.100619 8.274843 10.057375 9.294400 10.909437 10.566391 7.156048 4.867144 5.391584 7.490190 9.053739 2.700394 3.561999 8.660233 9.391398 1.768223 1.766872 0.000000 6.400085 7.071821 7.204236 3.508197 4.905023 4.299336 6.220633 3.188140 6.307234 6.499407 5.198769 2.723849 6.910182 3.275166 6.652396 6.835885 2.163614 5.222233 4.371359 7.679761 1.089547 3.417486 2.161914 3.890838 3.411988 4.689832 6.441110 6.773445 6.168269 2.951603 7.022375 7.328631 6.178512 4.867534 8.655227 7.991721 7.281205 0.000000 6.837930 6.983322 7.512458 3.047261 5.171324 4.816135 7.668672 3.692899 7.936141 8.424019 5.932451 2.711017 9.550589 4.047405 8.890681 9.331056 2.163225 6.130221 5.311174 10.715638 3.418183 1.090355 3.891762 2.163709 3.412876 4.543735 7.614108 8.499074 6.834524 3.643118 9.297777 10.034265 7.145613 5.870525 11.525265 11.210710 10.535634 4.316511 0.000000 8.838185 9.420294 9.626733 5.432574 7.270870 6.603029 8.697840 5.311319 8.693737 8.958120 7.441569 4.671515 9.187220 5.023498 8.938293 9.196754 3.406655 7.208628 6.067770 9.770913 2.157767 3.890231 1.088760 3.410539 2.160429 6.937984 8.748998 9.212660 8.476078 4.220122 9.167910 9.611552 8.087004 6.213042 10.749784 10.035935 9.213385 2.489192 4.980472 0.000000 9.160763 9.357756 9.857498 5.151957 7.453110 6.946769 9.786310 5.624089 9.941878 10.436647 7.964628 4.664316 11.308028 5.548188 10.711670 11.174586 3.406212 7.881060 6.764345 12.301169 3.890370 2.158039 3.411390 1.089070 2.160596 6.842899 9.650517 10.542362 8.966464 4.718224 11.012839 11.801259 8.836415 7.012063 13.172139 12.747130 11.953667 4.979900 2.489982 4.310063 0.000000 9.978385 10.369045 10.735981 6.052917 8.281814 7.645071 10.206206 6.237747 10.252271 10.655715 8.574233 5.383501 11.155435 5.933910 10.730095 11.117907 3.880895 8.324846 7.075753 11.900429 3.409280 3.409657 2.160004 2.159475 1.089166 7.781132 10.118384 10.837098 9.641078 4.953430 10.956781 11.623368 9.233332 7.158961 12.839035 12.247167 11.393611 4.310859 4.312063 2.487373 2.488069 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3237901 0.1149849 0.1063814</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-9.99401 -9.97197 -9.94838 -9.94145 -9.93730 -9.93686 -9.92717 -9.92683 -9.92216 -9.91971 -9.91648 -9.91532 -9.91474 -9.91396 -9.91344 -9.91285 -9.91251 -9.90754 -9.90520 -9.90514 -7.94318 -5.96316 -5.96028 -5.95845 -1.10325 -0.98996 -0.98059 -0.86799 -0.82264 -0.79706 -0.78639 -0.75585 -0.71748 -0.70902 -0.69752 -0.69015 -0.68857 -0.67252 -0.61886 -0.59813 -0.58267 -0.57973 -0.56637 -0.55933 -0.53860 -0.52245 -0.52072 -0.48548 -0.47325 -0.46283 -0.45240 -0.44516 -0.43917 -0.42404 -0.42043 -0.41940 -0.41766 -0.40472 -0.40264 -0.39793 -0.39550 -0.39146 -0.38745 -0.37771 -0.37262 -0.36040 -0.35083 -0.34553 -0.34099 -0.34022 -0.33392 -0.32734 -0.32429 -0.31998 -0.31103 -0.29660 -0.28671 -0.27663 -0.27347 -0.26395 -0.25606 -0.24990 -0.24492 -0.23942 -0.23670 -0.21318 -0.19895</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.09534 -0.07938 -0.06228 -0.04881 -0.04620 -0.03326 -0.00523 -0.00097 0.03235 0.06360 0.06802 0.08088 0.08771 0.08819 0.09009 0.10141 0.10545 0.11518 0.11686 0.12119 0.12595 0.12944 0.13506 0.13782 0.13886 0.14254 0.14347 0.14963 0.15664 0.16537 0.16802 0.17881 0.18488 0.18956 0.19360 0.20628 0.20937 0.21149 0.21296 0.22274 0.22725 0.23523 0.24286 0.25264 0.26045 0.26224 0.26847 0.27040 0.27754 0.28277 0.28582 0.29578 0.30353 0.30588 0.31563 0.31713 0.32180 0.32882 0.33608 0.34053 0.34442 0.35058 0.35171 0.35550 0.36033 0.36502 0.36542 0.37056 0.37367 0.37581 0.37680 0.38177 0.38788 0.38884 0.39345 0.39869 0.40515 0.41163 0.41661 0.41693 0.42023 0.42677 0.43070 0.43797 0.44138 0.45474 0.45829 0.46560 0.48138 0.48657 0.49381 0.49834 0.50362 0.51589 0.52041 0.53424 0.55287 0.55723 0.56768 0.57050 0.57748 0.59532 0.60775 0.61159 0.61830 0.62201 0.62706 0.63435 0.63760 0.64541 0.64580 0.66450 0.66527 0.67784 0.68607 0.70897 0.72064 0.72508 0.73586 0.73831 0.75603 0.75957 0.78330 0.80758 0.82701 0.83946 0.84636 0.86091 0.87310 0.88489 0.89208 0.91000 0.91549 0.92130 0.93328 0.94170 0.94940 0.96732 0.98386 0.99355 1.00578 1.00968 1.01515 1.02315 1.03475 1.04552 1.05027 1.05386 1.08588 1.09877 1.11268 1.14912 1.15511 1.17043 1.17764 1.18725 1.21652 1.23799 1.25662 1.26712 1.29078 1.33027 1.34371 1.36520 1.45192 1.46536 1.49329 1.51219 1.56175 1.65550 1.70819 5.07082 5.08133 5.22943 7.43773 22.26105 22.28742 22.40984 22.51732 22.52690 22.54776 22.54948 22.55833 22.57313 22.60580 22.63139 22.64812 22.65904 22.67404 22.68195 22.69424 22.71764 22.77516 22.78728 22.79640 31.53612 41.53269 41.53810 41.55137 191.70931</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="1.40446"
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                                 x3="3.965966"
                                 y3="0.258056"
                                 z3="0.324975">
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                              </property>
                           </atom>
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                                 x3="-0.94987"
                                 y3="-0.858964"
                                 z3="2.157102">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.342532"
                                 z3="1.017419">
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                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.326164"
                                 y3="-1.518828"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.093858"
                                 y3="4.348336"
                                 z3="-1.733362">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.656509"
                                 y3="-2.884955"
                                 z3="-0.916996">
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                           </atom>
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                                 y3="-1.875896"
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                           </atom>
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                                 y3="-2.548151"
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                           </atom>
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                                 x3="0.246866"
                                 y3="-3.21946"
                                 z3="-1.935545">
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                                 x3="0.599552"
                                 y3="5.483703"
                                 z3="-2.610739">
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                                 id="a21"
                                 x3="-3.504623"
                                 y3="-1.820601"
                                 z3="-0.210996">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-3.476506"
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                                 z3="2.213959">
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                                 x3="-4.857349"
                                 y3="-2.45754"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="-5.569465"
                                 y3="-2.412869"
                                 z3="0.967068">
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                                 id="a26"
                                 x3="0.606926"
                                 y3="-0.291404"
                                 z3="1.829948">
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                                 id="a27"
                                 x3="0.817829"
                                 y3="3.141199"
                                 z3="1.506437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.191319"
                                 y3="1.587356"
                                 z3="-1.787511">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="2.848761"
                                 y3="-1.13533"
                                 z3="-1.052986">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.605053"
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                                 x3="2.343595"
                                 y3="3.446585"
                                 z3="-3.273722">
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                                 y3="-2.806046"
                                 z3="-2.78405">
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                                 x3="-0.000327"
                                 y3="-4.001188"
                                 z3="-2.660154">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="0.970573"
                                 y3="6.45903"
                                 z3="-2.243252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a36"
                                 x3="0.936324"
                                 y3="5.368498"
                                 z3="-3.654572">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a37"
                                 x3="-0.504568"
                                 y3="5.537182"
                                 z3="-2.613106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-2.993682"
                                 y3="-1.535556"
                                 z3="-1.136357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a39"
                                 x3="-2.917358"
                                 y3="-2.179807"
                                 z3="3.155137">
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                              </property>
                           </atom>
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                                 id="a40"
                                 x3="-5.44393"
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                                 z3="-1.173687">
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                           </atom>
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                                 x3="-5.380302"
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                                 z3="3.120393">
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                           </atom>
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                                 x3="-6.644605"
                                 y3="-2.623453"
                                 z3="0.949158">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
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                           <bond atomRefs2="a10 a28" order="S"/>
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                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
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                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
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                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.620083 0.000000 1.627412 2.844365 0.000000 4.142014 4.247581 5.363755 0.000000 1.828926 2.689480 2.843918 2.551538 0.000000 2.894524 4.036090 3.384731 2.891997 1.390504 0.000000 1.890695 2.856332 2.839438 4.861001 2.934693 3.675014 0.000000 4.185383 5.092754 4.832670 2.411948 2.441590 1.455502 4.781538 0.000000 2.833472 3.147831 4.100999 4.873273 3.600320 4.482976 1.405052 5.317922 0.000000 2.840713 4.081936 3.090108 5.884840 3.806112 4.137208 1.402086 5.278675 2.474808 0.000000 3.309008 4.739642 3.119817 4.313956 2.473597 1.427440 3.974410 2.485320 5.078470 3.977987 0.000000 4.630795 5.120726 5.637462 1.293228 2.855209 2.542383 5.190424 1.477456 5.366026 5.966034 3.838992 0.000000 4.688681 5.421142 5.405196 6.813846 5.440903 5.862592 2.798048 6.640876 2.468638 2.467844 6.023161 6.954679 0.000000 5.363005 6.418850 5.726105 3.693342 3.732562 2.475570 5.861618 1.428011 6.497187 6.097234 2.828014 2.534837 7.486704 0.000000 4.145212 4.530826 5.226213 5.930318 4.839463 5.519063 2.407389 6.232351 1.410353 2.835799 5.993319 6.284441 1.422500 7.278198 0.000000 4.153435 5.218609 4.490393 6.778283 4.995279 5.247754 2.408529 6.200963 2.837093 1.414034 5.108496 6.799424 1.418731 6.929209 2.445095 0.000000 6.075978 6.506903 7.109833 2.387451 4.335257 3.914101 6.431694 2.604586 6.436195 7.151474 5.076405 1.501471 7.828955 3.041775 7.168024 7.810100 0.000000 4.708417 6.133464 4.401240 5.109375 3.742879 2.456127 5.205953 2.845992 6.271762 5.003073 1.403092 4.323381 6.913310 2.432722 7.038407 5.952124 5.273606 0.000000 5.590284 6.869093 5.570886 4.873795 4.248686 2.859837 6.052191 2.473176 6.916751 5.996052 2.458874 3.826857 7.617730 1.401935 7.642813 6.832654 4.434029 1.419913 0.000000 6.206209 6.885640 6.874485 8.084704 6.896607 7.231753 4.315635 7.889673 3.854026 3.860165 7.350094 8.160350 1.517626 8.630232 2.550063 2.555709 8.872162 8.104950 8.736437 0.000000 6.818503 7.455818 7.772887 3.613778 5.150451 4.497283 6.866435 3.156969 6.868526 7.372560 5.426313 2.565744 7.843431 3.121384 7.369831 7.836547 1.421741 5.360506 4.359420 8.715268 0.000000 6.935592 7.080841 8.055282 2.850269 5.230878 5.031095 7.430261 3.804299 7.298510 8.297069 6.272368 2.504929 8.890896 4.272777 8.076558 8.979750 1.421082 6.527784 5.671758 9.928571 2.451149 0.000000 8.183908 8.739183 9.178674 4.767823 6.526751 5.906700 8.159936 4.545981 8.041697 8.663423 6.811456 3.850693 8.913226 4.365367 8.429723 9.017852 2.457282 6.645224 5.532817 9.647411 1.411959 2.825311 0.000000 8.283802 8.425803 9.418261 4.221957 6.590853 6.319817 8.644554 5.013016 8.420025 9.466030 7.498121 3.809960 9.855431 5.242434 9.063605 10.032306 2.457041 7.610622 6.607085 10.765135 2.828480 1.409281 2.448526 0.000000 8.839592 9.175959 9.923234 5.017117 7.149776 6.691811 8.971914 5.316385 8.756412 9.632888 7.733278 4.338834 9.869452 5.282963 9.227169 10.053327 2.839841 7.664179 6.550226 10.640176 2.449937 2.447633 1.414103 1.415855 0.000000 2.476748 2.731848 3.721559 1.689014 1.052405 2.082389 3.499068 2.571865 3.796783 4.569279 3.386774 2.400218 5.870390 3.983526 5.051839 5.650992 3.828790 4.532110 4.783523 7.285028 4.838257 4.514079 6.138912 5.888980 6.587335 0.000000 2.939615 2.714984 4.429349 4.421474 3.547315 4.637352 2.178435 5.358467 1.094790 3.458425 5.469062 5.144837 3.468381 6.660423 2.193315 3.931493 6.194280 6.716602 7.254738 4.741952 6.800929 6.871964 7.930959 8.001299 8.481517 3.454259 0.000000 2.949739 4.382976 2.613372 6.220442 3.907548 4.036213 2.173616 5.293510 3.457259 1.094498 3.524633 6.201160 3.467750 5.963652 3.929719 2.197780 7.449883 4.474296 5.638900 4.751472 7.676927 8.639510 9.013002 9.846968 10.017028 4.826473 4.347181 0.000000 2.900735 4.417688 2.255758 4.981028 2.719479 2.179470 3.636435 3.474334 4.914036 3.499902 1.093500 4.717802 5.797688 3.920025 5.849956 4.742637 6.042177 2.172188 3.448531 7.162202 6.445465 7.194912 7.841838 8.464589 8.750957 3.748245 5.381824 2.840755 0.000000 6.320892 7.259097 6.778412 3.997364 4.607175 3.463101 6.785353 2.174710 7.289849 7.071352 3.921028 2.739313 8.276318 1.093948 8.018325 7.823694 2.683483 3.425451 2.162522 9.346290 2.563707 3.790952 3.602043 4.547457 4.471783 4.671599 7.380347 7.001582 5.012124 0.000000 5.001777 5.130665 6.203555 6.304638 5.587148 6.322807 3.403985 6.889768 2.168330 3.931969 6.931346 6.737206 2.181911 7.967389 1.096194 3.438852 7.475509 7.961591 8.455257 2.750372 7.663152 8.261558 8.600120 9.149086 9.307848 5.626992 2.521567 5.025787 6.859574 8.616025 0.000000 5.011621 6.181951 5.074388 7.673233 5.823721 5.895932 3.403783 6.837558 3.932722 2.170969 5.528071 7.572561 2.178923 7.392102 3.439482 1.095651 8.541498 6.187168 7.114994 2.762442 8.445424 9.778118 9.601589 10.796501 10.720728 6.560185 5.027041 2.526696 5.116718 8.290491 4.346182 0.000000 5.314971 6.811331 4.703018 6.182766 4.626782 3.442255 5.748062 3.941897 6.921162 5.315357 2.158257 5.419290 7.317618 3.426571 7.614585 6.212063 6.343611 1.095919 2.183338 8.447588 6.349266 7.601087 7.587409 8.653889 8.650631 5.495487 7.465380 4.609448 2.487712 4.332158 8.593255 6.273081 0.000000 6.657647 7.955659 6.540919 5.829336 5.341698 3.953495 7.067233 3.462690 7.936818 6.904037 3.447760 4.705064 8.471761 2.171440 8.588016 7.656874 5.072734 2.188553 1.094194 9.503971 4.799315 6.258505 5.789583 7.035441 6.833359 5.855960 8.309245 6.494608 4.348957 2.495805 9.394117 7.831969 2.520763 0.000000 6.673903 7.162111 7.349846 8.752385 7.548852 8.028891 4.818970 8.751520 4.227029 4.474637 8.182638 8.953700 2.174906 9.576868 2.905042 3.248019 9.702655 9.025845 9.710386 1.106329 9.628589 10.687479 10.553666 11.537917 11.479932 7.892500 5.009141 5.373325 7.913193 10.309513 2.872918 3.467259 9.363990 10.513449 0.000000 6.699677 7.557070 7.150674 8.724366 7.386289 7.563225 4.837321 8.244646 4.647434 4.076243 7.486299 8.675243 2.180962 8.840301 3.470872 2.665073 9.384845 8.107418 8.785410 1.102848 9.124877 10.528318 10.060608 11.356603 11.146054 7.888153 5.622358 4.782045 7.261229 9.576174 3.819675 2.412304 8.319714 9.468748 1.783888 0.000000 6.688782 7.318580 7.515794 7.991486 7.135432 7.418023 4.828374 7.883637 4.181997 4.538645 7.666608 8.020436 2.177675 8.592570 2.831985 3.327155 8.560139 8.351932 8.814903 1.105418 8.301050 9.572865 9.109793 10.292328 10.083359 7.412730 4.945715 5.471957 7.628971 9.201518 2.734892 3.594307 8.777143 9.551804 1.778381 1.785854 0.000000 6.493010 7.335285 7.334115 3.934694 4.926822 4.117857 6.371126 2.911080 6.481892 6.696789 4.847663 2.798065 7.189199 2.707652 6.890223 7.090482 2.185197 4.682946 3.738367 8.022166 1.094808 3.445146 2.173744 3.922742 3.439292 4.828174 6.586655 6.959226 5.856729 2.363081 7.273955 7.607666 5.609468 4.166710 8.991882 8.333806 7.641995 0.000000 6.688104 6.625428 7.831548 2.571324 5.050874 5.070571 7.392537 4.031605 7.256799 8.381779 6.380539 2.673839 9.088670 4.710725 8.167778 9.171733 2.169160 6.795294 6.083438 10.214861 3.435805 1.094747 3.919636 2.184539 3.446105 4.212216 6.706933 8.714196 7.214385 4.383399 8.351682 10.033151 7.874886 6.756042 10.903582 10.871978 9.932074 4.340254 0.000000 8.859169 9.523719 9.797344 5.713313 7.262751 6.549189 8.667253 5.232495 8.553410 9.033181 7.310854 4.735606 9.144901 4.871452 8.794534 9.255957 3.447770 7.009060 5.865234 9.742439 2.174396 3.920596 1.095485 3.442185 2.179874 6.973342 8.546633 9.379088 8.340766 4.100914 8.952974 9.744452 7.866261 5.980136 10.686777 10.073369 9.143364 2.498226 5.014716 0.000000 9.026288 9.013337 10.195062 4.894879 7.367159 7.201640 9.470635 5.940917 9.185129 10.370226 8.419043 4.677583 10.733377 6.216717 9.859660 10.960244 3.447784 8.574139 7.582446 11.646402 3.923805 2.173393 3.441728 1.095326 2.181099 6.582666 8.670925 10.769107 9.359191 5.517147 9.882565 11.763066 9.621399 8.002639 12.371683 12.286613 11.160578 5.018019 2.518293 4.348422 0.000000 9.917995 10.231234 11.012579 6.082972 8.240668 7.775425 9.996246 6.392133 9.727094 10.639201 8.788638 5.434338 10.755722 6.277595 10.124912 10.993978 3.935551 8.658567 7.494604 11.440134 3.442385 3.440348 2.180228 2.182081 1.095715 7.668047 9.446147 11.043807 9.815655 5.406612 10.141771 11.638977 9.616351 7.685812 12.274930 11.938848 10.815994 4.343055 4.353795 2.512086 2.513796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2812961 0.1167753 0.1063465</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= 273 273 273 274 274 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17766 NPrTT= 90675 LenC2= 14776 LenP2D= 45196.</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= 292 RedAO= T EigKep= 6.04D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 271 271 272 272 272 MxSgAt= 42 MxSgA2= 42.</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">-1448.43427480977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.32370190361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110572906159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.86664976208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.542947858472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.98586209831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119212336234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.11783259695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131970498635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13193327240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014100675451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13421663888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002283366476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13481763297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600994095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13485864149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041008518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13486430576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005664273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13464689482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000217410943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465613310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009238280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465217166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003961440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465681031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004638652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465695829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465696037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465696061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465696063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.13465696066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-1449.13465696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.445130757285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.870324103766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.737891912366e+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">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.56412553e+00 5.17640997e-01 -2.32616844e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.103682828 -0.002649992 -0.054356196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006656244 0.067926728 0.172922515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.145501429 -0.089453203 -0.070897909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019519641 0.050946059 0.061657408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041478759 -0.023861648 0.015689630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013614048 0.009622486 -0.000455022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015771077 0.047758005 -0.041804112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004865352 -0.001071571 0.000846681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004630741 0.000239770 0.018667843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009427306 -0.016572511 -0.004453551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011115011 0.008362017 0.004055342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013195664 -0.042482599 -0.050809140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281689 0.002632117 -0.005568666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011787730 -0.004651479 0.001328229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021787 0.000105126 0.000247420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000972826 0.001941065 -0.000834471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009335970 0.002933521 -0.000353767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074220 -0.008728446 -0.011223116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630013 -0.007012420 -0.009250932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003721118 0.010375623 -0.009006047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008622 0.003845635 -0.006212632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984577 -0.002322713 0.007736498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006590438 0.003748534 -0.006979364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002473852 -0.006797069 0.007432934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010484331 -0.004150179 -0.001164836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007351648 0.000887610 -0.012086990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001187235 -0.001123163 0.000005275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538723 0.000265950 0.001444267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003940749 -0.000916842 0.001508116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074964 0.000748278 0.000920074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002275391 0.003381658 0.001478210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000872795 -0.000005580 -0.004027990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571769 -0.000289698 -0.001298013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906700 -0.004301817 -0.003243395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001027141 0.003360009 0.001084076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586907 -0.002148532 -0.002429467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332071 0.001016232 0.001016472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629508 0.002516439 -0.003042226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433412 -0.000775434 0.002263881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002960225 0.001528673 -0.003333133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378792 -0.003080077 0.002857560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004134269 -0.001746563 -0.000331455</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.172922515</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028681696</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">-1449.21508228827</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21511918941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036901145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21511366929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005520121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21511999257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006323281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512009023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512019014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512020137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512020188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512020192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21512020192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1449.21512020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442907964840e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.766481810314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.687724551797e+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">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</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">Fock matrices will be formed incrementally for  20 cycles.</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="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="292">-88.314428 -18.770659 -18.768652 -18.765808 -14.035839 -9.999265 -9.977371 -9.963843 -9.945049 -9.939919 -9.939802 -9.932984 -9.931969 -9.931599 -9.931519 -9.925251 -9.924446 -9.924217 -9.923937 -9.922534 -9.920856 -9.920197 -9.913639 -9.912675 -9.911179 -7.904431 -5.924118 -5.923216 -5.921408 -0.985047 -0.956302 -0.888463 -0.856171 -0.812614 -0.793751 -0.779830 -0.737268 -0.716807 -0.706093 -0.693403 -0.690066 -0.687287 -0.661069 -0.621750 -0.600522 -0.579671 -0.573881 -0.564538 -0.556247 -0.540262 -0.522877 -0.503417 -0.483148 -0.471472 -0.463584 -0.446247 -0.445627 -0.432695 -0.424525 -0.418733 -0.414272 -0.411361 -0.405271 -0.403887 -0.395074 -0.393751 -0.393187 -0.388337 -0.373562 -0.368824 -0.360549 -0.347515 -0.345049 -0.341875 -0.340041 -0.332313 -0.327194 -0.326705 -0.318501 -0.312524 -0.292495 -0.266199 -0.255842 -0.255286 -0.247278 -0.245132 -0.243576 -0.243345 -0.241927 -0.240669 -0.217509 -0.199995 -0.110227 -0.090554 -0.079005 -0.066143 -0.058378 -0.051639 -0.042093 -0.019879 -0.002676 0.002318 0.010123 0.071421 0.077227 0.078816 0.088187 0.094681 0.096510 0.106736 0.113373 0.117830 0.120069 0.128373 0.129000 0.132946 0.137325 0.138323 0.144441 0.147245 0.153948 0.161958 0.164880 0.174224 0.179886 0.184414 0.191049 0.200575 0.204526 0.209148 0.210199 0.214421 0.221818 0.231592 0.238583 0.246635 0.252512 0.258591 0.259031 0.267271 0.269467 0.277299 0.281088 0.287775 0.291045 0.300771 0.308733 0.320514 0.322356 0.328948 0.330664 0.333596 0.336937 0.340446 0.346126 0.347605 0.351678 0.352991 0.363620 0.367904 0.369747 0.370517 0.377157 0.379841 0.380884 0.384035 0.386445 0.390073 0.393080 0.399562 0.402846 0.407736 0.410570 0.415754 0.422503 0.428872 0.431990 0.441267 0.448665 0.454969 0.467642 0.476272 0.482443 0.490081 0.495322 0.496856 0.499920 0.514897 0.524969 0.539377 0.553175 0.559433 0.573578 0.585617 0.592165 0.597646 0.601470 0.605897 0.613244 0.619243 0.621416 0.636472 0.639073 0.644959 0.654892 0.666877 0.675845 0.683628 0.701884 0.712351 0.726134 0.728726 0.746532 0.767866 0.785788 0.794508 0.804615 0.826952 0.843308 0.856715 0.874489 0.887266 0.901576 0.910900 0.917171 0.925705 0.936510 0.941340 0.956049 0.959135 0.970140 0.989085 0.997489 1.003391 1.012658 1.018899 1.027894 1.039727 1.045146 1.051513 1.083125 1.092352 1.108886 1.136342 1.154035 1.155791 1.159428 1.171691 1.198350 1.216043 1.248926 1.254230 1.271184 1.320444 1.328150 1.348773 1.410200 1.442072 1.470624 1.481332 1.493966 1.590173 1.689868 5.059721 5.083289 5.156175 7.392220 22.248289 22.272224 22.410510 22.501172 22.511757 22.538736 22.545951 22.555474 22.566864 22.592801 22.611098 22.632980 22.651356 22.664567 22.666962 22.679836 22.703737 22.755705 22.761507 22.771263 31.518265 41.442500 41.450344 41.543415 191.635515</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="292">121.098478 29.118324 29.118499 29.117080 22.044456 15.955205 15.955989 15.953268 15.956760 15.954279 15.954818 15.953334 15.954935 15.954987 15.953560 15.954419 15.956023 15.955647 15.954081 15.955786 15.955474 15.954765 15.955387 15.953763 15.955919 18.408879 17.470946 17.476645 17.478668 2.559545 2.547968 2.844167 1.999292 1.528924 1.519392 1.605865 1.687502 1.646403 1.623476 1.680605 1.752714 1.767047 1.759357 1.999660 1.724405 1.464162 1.499013 1.527929 1.550698 1.597263 1.422954 1.419140 1.114699 1.622196 1.821664 1.401907 1.408751 1.629719 1.523813 1.429160 1.410965 1.432026 1.252669 1.622203 1.929685 1.133206 1.221755 1.213528 1.558232 1.706576 1.200226 1.155371 1.167823 1.416500 1.484555 1.406247 1.353146 1.368829 1.476833 1.440790 1.298989 2.031668 1.356608 1.763695 1.909355 1.946550 1.331075 1.820650 1.709150 1.348227 2.342398 1.534692 1.794111 3.019089 2.261144 1.388129 1.415096 1.422906 1.670429 2.631738 1.756136 2.749876 2.842053 1.734861 1.442997 1.366969 1.200881 1.232104 1.360358 1.757154 1.240126 1.205807 1.239937 1.337145 1.221686 1.245806 1.327190 1.222207 1.310108 1.342510 1.356316 1.160165 1.124042 1.470008 0.996901 1.831845 1.252397 1.114822 1.608638 1.267506 1.096241 1.570499 1.280721 1.392672 1.288528 1.225520 1.321821 1.463042 1.370015 1.302873 1.341602 1.641434 1.642901 1.685152 1.480715 1.679837 1.437583 1.714227 1.601773 1.385920 1.909654 1.488325 1.827811 2.019128 1.913962 1.686667 1.735564 1.890422 1.950255 1.634794 1.755988 1.732499 1.749043 1.984980 1.593431 1.930969 1.817292 1.828649 1.813247 2.094543 1.945888 1.788752 2.089883 2.081355 2.043670 2.110718 1.912744 2.176474 1.831156 1.732931 1.967998 1.956275 2.008634 2.149189 2.156573 2.072961 2.346697 2.308759 2.144305 1.866724 1.897041 2.140641 2.433076 2.223204 2.226657 2.364699 3.177594 2.830060 3.016028 2.801245 2.478274 2.085153 1.899950 2.495278 2.228738 2.348301 2.423705 2.282569 2.755897 2.453466 2.520559 2.688741 2.409099 2.305548 2.484775 2.665982 2.680378 2.616683 2.577981 2.484505 3.025938 2.921116 2.935000 2.751601 2.924816 2.803806 2.909533 2.900475 2.900015 2.917464 3.027783 3.083573 2.888672 2.906061 3.080988 2.999558 3.019506 3.115338 2.841308 2.680223 2.739880 2.908691 2.716430 2.820334 2.799461 2.769378 2.586106 2.879929 2.941917 2.849664 2.652821 2.701592 2.662939 2.850444 2.773336 2.822877 4.025594 2.970668 3.641160 3.644851 3.422349 4.486881 5.207622 13.874502 13.802087 13.873512 29.760019 57.413173 57.407830 57.406514 57.412539 57.411578 57.406247 57.407816 57.409064 57.402008 57.402488 57.404984 57.383943 57.393964 57.396395 57.397589 57.396273 57.393233 57.383269 57.380900 57.381804 80.070937 105.854463 105.852036 105.843309 495.421205</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.442907964840D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10149.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T18:12:46.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N C C C C C C C C C 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 H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="292">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="292">0.74104 1.22736 0.97807 1.00484 1.13995 0.59193 1.79579 1.79667 1.79769 0.20938 0.20948 0.20784 0.68225 0.69320 0.72075 0.42254 0.45606 0.32292 1.13287 0.85887 0.98189 1.01491 1.21877 1.19097 0.85197 0.49541 0.47463 0.29866 1.13285 0.85889 0.97961 1.01419 0.94129 1.17956 1.14495 0.34641 0.46220 0.46090 1.13251 0.85921 0.96548 0.89791 1.28573 1.01749 1.06907 0.42948 0.34814 0.29608 1.15936 0.83085 0.81643 0.88824 0.98716 1.01300 1.03983 0.38637 0.33555 0.29219 1.17444 0.81385 0.76686 0.35597 0.90631 0.79603 0.84778 -0.12696 0.08252 0.01027 1.17446 0.81389 0.75040 0.57523 0.87166 0.81647 0.88077 0.11830 0.06628 -0.02892 1.17428 0.81387 0.74431 0.47742 0.86815 0.87442 0.88136 -0.07663 0.04174 0.05724 1.17439 0.81405 0.75584 0.54138 0.81039 0.85216 0.95099 0.11689 0.03469 0.19541 1.17439 0.81403 0.75662 0.53866 0.83978 0.88478 0.88857 0.20780 0.14203 -0.01722 1.17431 0.81405 0.74855 0.55369 0.92463 0.85126 0.86132 0.17037 0.16600 0.11776 1.17458 0.81368 0.78523 0.40188 0.92454 0.73021 0.82314 0.01330 0.16202 0.08922 1.17446 0.81405 0.76304 0.38713 0.80681 0.85397 0.89812 0.04537 -0.02065 -0.17451 1.17440 0.81394 0.75567 0.57140 0.91834 0.83629 0.85057 0.18269 0.13548 0.10268 1.17440 0.81406 0.75310 0.55531 0.83428 0.87535 0.90009 0.22558 0.17961 0.02185 1.17440 0.81405 0.75382 0.55379 0.82517 0.85858 0.92402 0.17083 0.10908 0.21700 1.17436 0.81388 0.75418 0.44744 0.89104 0.79153 0.92240 -0.09852 0.20905 -0.20441 1.17445 0.81407 0.75925 0.54428 0.89990 0.82309 0.86860 0.07265 0.10579 0.15844 1.17436 0.81417 0.74963 0.53319 0.88589 0.86086 0.87591 0.02520 0.19698 0.16379 1.17419 0.81433 0.72330 0.73459 0.92597 0.89750 0.91169 0.22276 0.18072 0.21366 1.17440 0.81397 0.75435 0.55960 0.92089 0.76016 0.92528 0.06047 0.23853 0.17214 1.17441 0.81400 0.75573 0.56307 0.92020 0.74651 0.93559 0.06833 0.20930 0.17445 1.17441 0.81414 0.75499 0.52508 0.91317 0.76374 0.92935 0.03049 0.22948 0.09941 1.17441 0.81414 0.75523 0.53201 0.91380 0.76238 0.92956 0.02548 0.23868 0.08344 1.17444 0.81414 0.75814 0.53754 0.93568 0.75022 0.90862 0.14997 0.22695 -0.02617 0.44441 0.14131 0.50716 0.20728 0.50715 0.21586 0.50679 0.20439 0.51522 0.21345 0.51385 0.24133 0.51460 0.24065 0.51532 0.25155 0.51524 0.25021 0.50602 0.25289 0.51067 0.26045 0.50706 0.25720 0.51553 0.21183 0.51155 0.21926 0.51541 0.25190 0.51518 0.25062 0.51532 0.25049</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.002240 -0.518948 -0.520853 -0.301099 -0.748977 0.372920 -0.038539 0.143846 -0.246187 -0.229451 -0.381953 0.082184 0.452213 -0.341466 -0.333620 -0.400739 0.299065 -0.220519 -0.279967 -0.798697 -0.379795 -0.361593 -0.234277 -0.229126 -0.229531 0.414274 0.285561 0.276997 0.288825 0.271331 0.244823 0.244753 0.233134 0.234551 0.241087 0.228876 0.235742 0.272636 0.269195 0.232688 0.234204 0.234188</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.23068968e+00 5.12686834e-01 -2.40745500e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6698 1.3031 -6.1191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4433</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.5722 -129.4317 -150.1102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7567 -15.6206 -7.6993</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.5342 15.6064 -5.0722 5.7567 -15.6206 -7.6993</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-190.1408 87.4198 -58.2480 -15.7329 -69.2199 -36.9454 -21.1295 -15.4414 -56.7210 -5.3238</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6108.1577 -5719.4387 -2174.4933 -1344.3926 293.2216 -1646.5338 425.6474 322.9144 422.1104 -2080.5395 -1345.5675 -1215.6741 71.5772 73.3263 -480.6123</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1449.2151202</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.425E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.77E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.8318954,11.6029461,-3.7710507,4.2799309,-11.6135349,-5.7242525</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H17N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.2306897 0.5126868 -2.407455</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.63343832"
                        y3="0.88073166"
                        z3="1.02147687">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000171296 0.000095456 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000033415 -0.000001513 -0.000048861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000063592 0.000029672 0.000039565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000039686 0.000084367 0.000121510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000114716 -0.000132879 0.000020777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005190 0.000074590 0.000017219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000058890 -0.000024904 0.000006858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000042413 0.000001907 0.000014775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025929 0.000040106 0.000003515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037851 0.000006932 -0.000023046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000019007 -0.000026732 -0.000035132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020975 -0.000121852 -0.000093634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012173 0.000020253 -0.000007141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014636 -0.000004704 -0.000011860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017977 -0.000026572 0.000008368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015212 -0.000013192 0.000024202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033735 0.000037304 -0.000126164</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005533 -0.000005492 0.000005797</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022511 0.000005594 0.000015878</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004709 0.000001232 -0.000005710</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009505 0.000002035 -0.000012199</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001688 -0.000007684 0.000000517</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007647 0.000002807 -0.000014022</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007177 -0.000000629 0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001872 -0.000002561 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002199 0.000002679 0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000929 0.000003121 -0.000002621</array>
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                        y3="-0.34253213"
                        z3="1.01741897"/>
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                        z3="-0.09700621"/>
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                        x3="-6.64460452"
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
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                  <bond atomRefs2="a10 a16" order="S"/>
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                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233206</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17NO3S)]</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">
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                        x3="2.47117"
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                        z3="-1.41943"/>
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                        x3="-1.32616"
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                        x3="1.09386"
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                        id="a40"
                        x3="-5.44393"
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                        id="a42"
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <formula concise="C20H17NO3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</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/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/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-3873.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=000233206-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">000233206</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 16 16 16 14 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">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 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">0.000178 0.000057 0.078040 0.026587</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.036705e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2186.6342147215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.633438"
                                 y3="0.880732"
                                 z3="1.021477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.622371"
                                 y3="1.40446"
                                 z3="2.554531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.965966"
                                 y3="0.258056"
                                 z3="0.324975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.94987"
                                 y3="-0.858964"
                                 z3="2.157102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.273813"
                                 y3="-0.342532"
                                 z3="1.017419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.950323"
                                 y3="-1.246664"
                                 z3="0.011734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.008381"
                                 y3="2.271064"
                                 z3="-0.097006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.359315"
                                 y3="-1.880381"
                                 z3="0.053428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.123047"
                                 y3="3.210763"
                                 z3="0.457357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.471165"
                                 y3="2.324794"
                                 z3="-1.419425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.852769"
                                 y3="-1.586542"
                                 z3="-1.040719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.326164"
                                 y3="-1.518828"
                                 z3="1.110479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.093858"
                                 y3="4.348336"
                                 z3="-1.733362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.656509"
                                 y3="-2.884955"
                                 z3="-0.916996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.668836"
                                 y3="4.251327"
                                 z3="-0.379312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.998572"
                                 y3="3.377992"
                                 z3="-2.236077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.781211"
                                 y3="-1.875896"
                                 z3="1.011691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.496487"
                                 y3="-2.548151"
                                 z3="-1.99834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.246866"
                                 y3="-3.21946"
                                 z3="-1.935545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.599552"
                                 y3="5.483703"
                                 z3="-2.610739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.504623"
                                 y3="-1.820601"
                                 z3="-0.210996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.476506"
                                 y3="-2.176882"
                                 z3="2.213959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.891995"
                                 y3="-2.082305"
                                 z3="-0.229364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.857349"
                                 y3="-2.45754"
                                 z3="2.189991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.569465"
                                 y3="-2.412869"
                                 z3="0.967068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.606926"
                                 y3="-0.291404"
                                 z3="1.829948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.817829"
                                 y3="3.141199"
                                 z3="1.506437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.191319"
                                 y3="1.587356"
                                 z3="-1.787511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.848761"
                                 y3="-1.13533"
                                 z3="-1.052986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.605053"
                                 y3="-3.424136"
                                 z3="-0.837818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.021287"
                                 y3="5.001031"
                                 z3="0.024812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.343595"
                                 y3="3.446585"
                                 z3="-3.273722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.215645"
                                 y3="-2.806046"
                                 z3="-2.78405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.000327"
                                 y3="-4.001188"
                                 z3="-2.660154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.970573"
                                 y3="6.45903"
                                 z3="-2.243252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.936324"
                                 y3="5.368498"
                                 z3="-3.654572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.504568"
                                 y3="5.537182"
                                 z3="-2.613106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.993682"
                                 y3="-1.535556"
                                 z3="-1.136357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.917358"
                                 y3="-2.179807"
                                 z3="3.155137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.44393"
                                 y3="-2.021382"
                                 z3="-1.173687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.380302"
                                 y3="-2.703735"
                                 z3="3.120393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.644605"
                                 y3="-2.623453"
                                 z3="0.949158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.620083 0.000000 1.627412 2.844365 0.000000 4.142014 4.247581 5.363755 0.000000 1.828926 2.689480 2.843918 2.551538 0.000000 2.894524 4.036090 3.384731 2.891997 1.390505 0.000000 1.890694 2.856332 2.839438 4.861001 2.934692 3.675013 0.000000 4.185383 5.092754 4.832671 2.411948 2.441591 1.455502 4.781538 0.000000 2.833471 3.147831 4.100999 4.873274 3.600320 4.482975 1.405051 5.317923 0.000000 2.840713 4.081936 3.090108 5.884840 3.806112 4.137208 1.402087 5.278675 2.474808 0.000000 3.309009 4.739642 3.119818 4.313956 2.473597 1.427439 3.974410 2.485320 5.078470 3.977987 0.000000 4.630794 5.120725 5.637462 1.293228 2.855208 2.542382 5.190423 1.477455 5.366026 5.966033 3.838991 0.000000 4.688680 5.421142 5.405196 6.813847 5.440903 5.862592 2.798048 6.640877 2.468638 2.467844 6.023162 6.954678 0.000000 5.363005 6.418850 5.726106 3.693342 3.732562 2.475570 5.861617 1.428011 6.497187 6.097234 2.828013 2.534836 7.486704 0.000000 4.145212 4.530826 5.226213 5.930319 4.839462 5.519063 2.407388 6.232351 1.410353 2.835799 5.993319 6.284440 1.422500 7.278198 0.000000 4.153435 5.218609 4.490393 6.778284 4.995279 5.247754 2.408529 6.200964 2.837093 1.414033 5.108497 6.799423 1.418731 6.929209 2.445095 0.000000 6.075979 6.506903 7.109833 2.387452 4.335258 3.914102 6.431693 2.604586 6.436196 7.151474 5.076405 1.501472 7.828955 3.041775 7.168025 7.810100 0.000000 4.708417 6.133464 4.401240 5.109375 3.742879 2.456127 5.205952 2.845992 6.271762 5.003072 1.403092 4.323381 6.913310 2.432721 7.038406 5.952124 5.273605 0.000000 5.590284 6.869093 5.570886 4.873795 4.248686 2.859838 6.052191 2.473176 6.916751 5.996052 2.458874 3.826857 7.617730 1.401935 7.642812 6.832654 4.434029 1.419913 0.000000 6.206209 6.885640 6.874485 8.084704 6.896606 7.231753 4.315635 7.889673 3.854026 3.860165 7.350094 8.160348 1.517625 8.630231 2.550062 2.555709 8.872162 8.104949 8.736436 0.000000 6.818503 7.455817 7.772887 3.613779 5.150451 4.497283 6.866435 3.156969 6.868526 7.372560 5.426313 2.565745 7.843431 3.121384 7.369830 7.836548 1.421740 5.360506 4.359420 8.715267 0.000000 6.935592 7.080840 8.055282 2.850268 5.230877 5.031095 7.430260 3.804298 7.298511 8.297069 6.272368 2.504930 8.890896 4.272778 8.076558 8.979751 1.421083 6.527784 5.671759 9.928571 2.451149 0.000000 8.183907 8.739182 9.178674 4.767823 6.526750 5.906700 8.159934 4.545980 8.041697 8.663423 6.811455 3.850693 8.913226 4.365367 8.429722 9.017852 2.457281 6.645223 5.532817 9.647410 1.411959 2.825311 0.000000 8.283802 8.425802 9.418261 4.221957 6.590852 6.319816 8.644553 5.013015 8.420025 9.466030 7.498120 3.809960 9.855431 5.242433 9.063605 10.032306 2.457041 7.610621 6.607086 10.765134 2.828480 1.409280 2.448526 0.000000 8.839592 9.175959 9.923234 5.017117 7.149775 6.691811 8.971913 5.316385 8.756412 9.632888 7.733278 4.338834 9.869452 5.282963 9.227169 10.053327 2.839840 7.664178 6.550226 10.640175 2.449936 2.447632 1.414103 1.415855 0.000000 2.476748 2.731848 3.721559 1.689014 1.052405 2.082389 3.499067 2.571866 3.796783 4.569278 3.386774 2.400217 5.870389 3.983526 5.051838 5.650991 3.828790 4.532109 4.783523 7.285027 4.838257 4.514079 6.138911 5.888979 6.587335 0.000000 2.939614 2.714983 4.429349 4.421474 3.547315 4.637352 2.178435 5.358467 1.094790 3.458425 5.469062 5.144836 3.468381 6.660423 2.193315 3.931493 6.194280 6.716602 7.254738 4.741952 6.800928 6.871964 7.930958 8.001298 8.481516 3.454259 0.000000 2.949739 4.382976 2.613372 6.220442 3.907548 4.036213 2.173616 5.293511 3.457258 1.094497 3.524634 6.201159 3.467749 5.963652 3.929718 2.197779 7.449883 4.474296 5.638900 4.751471 7.676927 8.639510 9.013002 9.846967 10.017028 4.826472 4.347180 0.000000 2.900736 4.417688 2.255759 4.981028 2.719479 2.179470 3.636435 3.474335 4.914036 3.499902 1.093500 4.717801 5.797688 3.920025 5.849956 4.742637 6.042178 2.172188 3.448531 7.162202 6.445466 7.194912 7.841838 8.464589 8.750957 3.748245 5.381824 2.840756 0.000000 6.320892 7.259097 6.778413 3.997364 4.607175 3.463101 6.785353 2.174710 7.289849 7.071352 3.921027 2.739314 8.276318 1.093947 8.018325 7.823694 2.683482 3.425451 2.162522 9.346290 2.563708 3.790953 3.602043 4.547457 4.471782 4.671599 7.380346 7.001582 5.012124 0.000000 5.001777 5.130666 6.203555 6.304639 5.587148 6.322807 3.403985 6.889769 2.168330 3.931969 6.931346 6.737206 2.181911 7.967389 1.096194 3.438852 7.475509 7.961591 8.455257 2.750371 7.663152 8.261558 8.600119 9.149086 9.307848 5.626992 2.521568 5.025786 6.859574 8.616025 0.000000 5.011621 6.181951 5.074389 7.673234 5.823722 5.895932 3.403784 6.837559 3.932722 2.170969 5.528072 7.572561 2.178923 7.392103 3.439482 1.095652 8.541499 6.187168 7.114994 2.762441 8.445424 9.778118 9.601589 10.796502 10.720728 6.560185 5.027041 2.526696 5.116718 8.290492 4.346182 0.000000 5.314971 6.811331 4.703018 6.182766 4.626782 3.442255 5.748061 3.941898 6.921162 5.315356 2.158257 5.419289 7.317618 3.426571 7.614584 6.212063 6.343611 1.095919 2.183337 8.447587 6.349266 7.601087 7.587409 8.653888 8.650631 5.495487 7.465380 4.609448 2.487712 4.332157 8.593254 6.273081 0.000000 6.657647 7.955659 6.540920 5.829336 5.341698 3.953495 7.067233 3.462690 7.936818 6.904037 3.447760 4.705064 8.471761 2.171440 8.588016 7.656875 5.072734 2.188554 1.094194 9.503970 4.799315 6.258505 5.789583 7.035440 6.833359 5.855960 8.309245 6.494608 4.348958 2.495805 9.394117 7.831970 2.520763 0.000000 6.673903 7.162111 7.349847 8.752386 7.548853 8.028891 4.818970 8.751521 4.227029 4.474637 8.182639 8.953699 2.174906 9.576868 2.905042 3.248019 9.702656 9.025845 9.710386 1.106330 9.628589 10.687479 10.553665 11.537917 11.479932 7.892500 5.009142 5.373325 7.913193 10.309513 2.872919 3.467259 9.363990 10.513449 0.000000 6.699677 7.557070 7.150674 8.724366 7.386289 7.563224 4.837322 8.244646 4.647434 4.076243 7.486300 8.675242 2.180962 8.840301 3.470871 2.665073 9.384845 8.107417 8.785410 1.102849 9.124876 10.528318 10.060607 11.356603 11.146054 7.888153 5.622359 4.782045 7.261229 9.576174 3.819675 2.412303 8.319714 9.468748 1.783888 0.000000 6.688782 7.318580 7.515794 7.991487 7.135432 7.418023 4.828374 7.883638 4.181997 4.538645 7.666608 8.020435 2.177675 8.592570 2.831984 3.327155 8.560139 8.351932 8.814903 1.105417 8.301050 9.572866 9.109793 10.292328 10.083359 7.412730 4.945716 5.471957 7.628972 9.201518 2.734891 3.594307 8.777143 9.551805 1.778380 1.785854 0.000000 6.493010 7.335285 7.334115 3.934694 4.926822 4.117857 6.371126 2.911079 6.481892 6.696789 4.847663 2.798065 7.189199 2.707651 6.890223 7.090482 2.185197 4.682946 3.738367 8.022165 1.094808 3.445147 2.173744 3.922741 3.439292 4.828173 6.586654 6.959225 5.856729 2.363081 7.273955 7.607666 5.609467 4.166710 8.991882 8.333806 7.641996 0.000000 6.688104 6.625428 7.831548 2.571324 5.050874 5.070571 7.392536 4.031605 7.256799 8.381780 6.380539 2.673840 9.088670 4.710726 8.167778 9.171733 2.169161 6.795295 6.083439 10.214860 3.435806 1.094747 3.919636 2.184538 3.446104 4.212217 6.706932 8.714197 7.214386 4.383399 8.351682 10.033152 7.874886 6.756042 10.903583 10.871978 9.932074 4.340254 0.000000 8.859170 9.523719 9.797345 5.713313 7.262751 6.549189 8.667253 5.232495 8.553411 9.033181 7.310854 4.735607 9.144901 4.871452 8.794533 9.255957 3.447770 7.009060 5.865235 9.742438 2.174396 3.920597 1.095486 3.442185 2.179875 6.973342 8.546633 9.379088 8.340766 4.100915 8.952974 9.744453 7.866261 5.980136 10.686777 10.073369 9.143364 2.498227 5.014717 0.000000 9.026288 9.013337 10.195062 4.894879 7.367159 7.201641 9.470635 5.940917 9.185129 10.370226 8.419043 4.677584 10.733377 6.216717 9.859660 10.960244 3.447784 8.574139 7.582447 11.646402 3.923806 2.173393 3.441728 1.095326 2.181099 6.582666 8.670925 10.769107 9.359191 5.517148 9.882565 11.763066 9.621399 8.002639 12.371684 12.286613 11.160578 5.018019 2.518293 4.348422 0.000000 9.917995 10.231234 11.012580 6.082973 8.240668 7.775426 9.996245 6.392133 9.727094 10.639201 8.788638 5.434339 10.755722 6.277596 10.124912 10.993979 3.935551 8.658568 7.494605 11.440134 3.442385 3.440349 2.180229 2.182081 1.095715 7.668047 9.446147 11.043807 9.815655 5.406613 10.141771 11.638978 9.616351 7.685813 12.274930 11.938848 10.815995 4.343056 4.353796 2.512087 2.513796 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.211059"
                                 y3="-1.326426"
                                 z3="-1.299201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.264153"
                                 y3="-1.08674"
                                 z3="-2.900576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.867586"
                                 y3="-2.638022"
                                 z3="-0.594106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.728557"
                                 y3="-0.148091"
                                 z3="-1.796427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.417756"
                                 y3="-1.238422"
                                 z3="-0.950931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.231888"
                                 y3="-1.560388"
                                 z3="0.235578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.925416"
                                 y3="0.196412"
                                 z3="-0.435847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.598649"
                                 y3="-1.094482"
                                 z3="0.418287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.828395"
                                 y3="1.431672"
                                 z3="-1.098334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.543961"
                                 y3="0.029575"
                                 z3="0.811315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.37972"
                                 y3="-2.338272"
                                 z3="1.264371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.242119"
                                 y3="-0.256535"
                                 z3="-0.614509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.999789"
                                 y3="2.454945"
                                 z3="0.818674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.304535"
                                 y3="-1.509126"
                                 z3="1.588334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.372602"
                                 y3="2.561835"
                                 z3="-0.453614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.079857"
                                 y3="1.179752"
                                 z3="1.435334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.497411"
                                 y3="0.519711"
                                 z3="-0.338647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.341394"
                                 y3="-2.68226"
                                 z3="2.417772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.695132"
                                 y3="-2.286925"
                                 z3="2.582859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.587673"
                                 y3="3.683962"
                                 z3="1.487327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.738322"
                                 y3="1.176438"
                                 z3="0.8991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.425518"
                                 y3="0.685468"
                                 z3="-1.401953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.896368"
                                 y3="1.965443"
                                 z3="1.072385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.590714"
                                 y3="1.456994"
                                 z3="-1.219916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.830773"
                                 y3="2.098308"
                                 z3="0.019332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.176562"
                                 y3="-0.808242"
                                 z3="-1.705443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.363341"
                                 y3="1.501569"
                                 z3="-2.086973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.625249"
                                 y3="-0.96365"
                                 z3="1.263887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.394576"
                                 y3="-2.7161"
                                 z3="1.112526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.358246"
                                 y3="-1.232839"
                                 z3="1.688735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.314018"
                                 y3="3.539429"
                                 z3="-0.946077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.570291"
                                 y3="1.080232"
                                 z3="2.410025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.14461"
                                 y3="-3.297781"
                                 z3="3.183261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.261591"
                                 y3="-2.601185"
                                 z3="3.464691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.441826"
                                 y3="4.080669"
                                 z3="0.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.948779"
                                 y3="3.460757"
                                 z3="2.505196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.841244"
                                 y3="4.49595"
                                 z3="1.561258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.004944"
                                 y3="1.103596"
                                 z3="1.708702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.211563"
                                 y3="0.206381"
                                 z3="-2.362769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.065265"
                                 y3="2.48079"
                                 z3="2.024216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.307229"
                                 y3="1.565285"
                                 z3="-2.041268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.732767"
                                 y3="2.704576"
                                 z3="0.158756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                        </bondArray>
                        <formula concise="C20H17NO3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.28389999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2812961 0.1167753 0.1063465</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= 17766 NPrTT= 90675 LenC2= 14776 LenP2D= 45196.</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= 292 RedAO= T EigKep= 6.04D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 272 273 273 273 273 MxSgAt= 42 MxSgA2= 42.</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">-1448.47348169784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1447.89443475572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.579046942119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.67518485036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.780750094647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1448.87840808083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.203223230466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.11427443220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235866351366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.17709964088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062825208687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.20619421526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029094574380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21408672203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007892506765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21482837623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000741654198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21503088625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202510020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21505058226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019696014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21506973890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019156637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507582572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006086828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21506834857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007477151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507815192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009803343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507860872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000456805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507862274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507862409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507862436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507862442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1449.21507862441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1449.21507862</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.442908401283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.766482814898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.687725120269e+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">IVT=      278410 IEndB=      278410 NGot=   402653184 MDV=   402476971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476971 LenY=   402391266</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">Fock matrices will be formed incrementally for  20 cycles.</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652468 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 7.43D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.23D+02 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.29D+00 9.09D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.87D-04 1.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.40D-07 2.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.31D-11 3.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.13D-15 4.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 625 with 129 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 274.71 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">331.609 27.554 240.750 -10.149 -16.095 251.780</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">554.154 104.104 464.168 -29.371 -68.936 619.883</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">PT6964.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T18:42:06.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-88.31442 -18.77066 -18.76866 -18.76580 -14.03584 -9.99926 -9.97735 -9.96383 -9.94505 -9.93992 -9.93980 -9.93297 -9.93197 -9.93160 -9.93151 -9.92524 -9.92443 -9.92422 -9.92394 -9.92251 -9.92085 -9.92018 -9.91364 -9.91267 -9.91118 -7.90443 -5.92412 -5.92321 -5.92141 -0.98505 -0.95630 -0.88847 -0.85617 -0.81261 -0.79374 -0.77984 -0.73727 -0.71680 -0.70610 -0.69339 -0.69006 -0.68728 -0.66107 -0.62175 -0.60052 -0.57967 -0.57387 -0.56453 -0.55624 -0.54026 -0.52287 -0.50341 -0.48314 -0.47147 -0.46358 -0.44625 -0.44563 -0.43270 -0.42452 -0.41873 -0.41427 -0.41136 -0.40527 -0.40389 -0.39507 -0.39375 -0.39318 -0.38833 -0.37355 -0.36882 -0.36055 -0.34751 -0.34504 -0.34187 -0.34004 -0.33231 -0.32719 -0.32670 -0.31849 -0.31252 -0.29249 -0.26620 -0.25584 -0.25529 -0.24728 -0.24513 -0.24357 -0.24335 -0.24193 -0.24066 -0.21750 -0.19999</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="200">-0.11022 -0.09055 -0.07900 -0.06613 -0.05837 -0.05163 -0.04209 -0.01988 -0.00267 0.00232 0.01013 0.07143 0.07724 0.07883 0.08820 0.09469 0.09651 0.10674 0.11338 0.11783 0.12009 0.12838 0.12901 0.13296 0.13733 0.13833 0.14444 0.14725 0.15396 0.16197 0.16490 0.17423 0.17991 0.18444 0.19106 0.20061 0.20453 0.20916 0.21026 0.21443 0.22189 0.23161 0.23865 0.24665 0.25254 0.25868 0.25907 0.26729 0.26951 0.27734 0.28111 0.28779 0.29106 0.30079 0.30876 0.32051 0.32240 0.32895 0.33067 0.33365 0.33694 0.34045 0.34614 0.34765 0.35169 0.35301 0.36364 0.36791 0.36977 0.37056 0.37719 0.37984 0.38091 0.38409 0.38650 0.39010 0.39312 0.39957 0.40287 0.40778 0.41060 0.41576 0.42251 0.42887 0.43200 0.44126 0.44866 0.45499 0.46765 0.47627 0.48243 0.49008 0.49532 0.49686 0.49992 0.51490 0.52499 0.53935 0.55319 0.55942 0.57356 0.58562 0.59219 0.59765 0.60146 0.60590 0.61324 0.61925 0.62148 0.63647 0.63902 0.64491 0.65485 0.66690 0.67585 0.68364 0.70188 0.71232 0.72610 0.72874 0.74653 0.76787 0.78579 0.79451 0.80461 0.82696 0.84330 0.85669 0.87449 0.88727 0.90159 0.91092 0.91717 0.92573 0.93652 0.94134 0.95606 0.95916 0.97016 0.98911 0.99749 1.00339 1.01268 1.01883 1.02793 1.03975 1.04513 1.05151 1.08313 1.09240 1.10892 1.13634 1.15405 1.15581 1.15946 1.17170 1.19837 1.21606 1.24893 1.25424 1.27118 1.32047 1.32816 1.34880 1.41025 1.44208 1.47062 1.48133 1.49398 1.59020 1.68987 5.05972 5.08327 5.15618 7.39222 22.24830 22.27223 22.41052 22.50118 22.51176 22.53875 22.54596 22.55549 22.56686 22.59281 22.61111 22.63298 22.65137 22.66457 22.66697 22.67984 22.70375 22.75571 22.76152 22.77127 31.51827 41.44250 41.45034 41.54342 191.63552</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S O O O N C C C C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">1.002116 -0.518918 -0.520880 -0.301181 -0.749044 0.373290 -0.038239 0.143747 -0.246210 -0.229510 -0.382283 0.082504 0.452194 -0.341596 -0.333513 -0.400811 0.299047 -0.220624 -0.279915 -0.798712 -0.379834 -0.361576 -0.234241 -0.229121 -0.229561 0.414252 0.285568 0.276920 0.288872 0.271364 0.244781 0.244764 0.233163 0.234561 0.241099 0.228874 0.235751 0.272676 0.269165 0.232677 0.234186 0.234200</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.002116 -0.518918 -0.520880 -0.301181 -0.334792 0.373290 -0.038239 0.143747 0.039358 0.047410 -0.093411 0.082504 0.452194 -0.070232 -0.088733 -0.156046 0.299047 0.012539 -0.045354 -0.092988 -0.107158 -0.092411 -0.001564 0.005066 0.004639</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">7.71935549e-01 2.14375638e+00 2.41707833e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31609190e+02 2.75537792e+01 2.40749669e+02 -1.01494428e+01 -1.60947108e+01 2.51779757e+02</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">-7.7201 -2.9761 -0.0014 -0.0007 0.0005 5.6367 7.2482 17.0628 36.2373</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">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|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="120">5.3960 16.9592 36.2194 40.5269 46.8418 55.0490 74.6733 91.7745 117.3502 130.6541 131.0129 160.0179 175.8310 199.7713 217.1025 228.4419 262.3353 268.6484 287.0378 304.2757 330.2237 381.6509 394.4857 399.0537 406.1124 408.1248 430.4366 438.2976 451.7990 505.4684 523.2561 564.5023 579.7684 583.7442 613.9317 619.9015 622.3964 660.3921 678.9046 704.8228 708.1717 711.0867 751.8363 769.0002 775.8026 790.7796 807.2519 820.2516 828.4941 842.5573 846.9882 860.8233 884.9792 918.8378 943.3920 950.4474 960.3054 969.7943 979.8188 987.2715 988.4016 989.9131 996.0417 997.4140 1003.8565 1026.7196 1044.2827 1050.2742 1052.1754 1085.1434 1100.2417 1121.4518 1162.1470 1174.2335 1174.9900 1186.8916 1191.4829 1212.9514 1219.1633 1289.7823 1299.1932 1306.6263 1319.5361 1330.4933 1379.9144 1380.5569 1383.4834 1391.2110 1400.9230 1426.2558 1434.0348 1470.4587 1472.2468 1474.2491 1475.7303 1478.5295 1504.4110 1559.7785 1584.1467 1593.8192 1596.5862 1607.3760 1614.0465 2982.7265 3062.3912 3071.7970 3092.9547 3129.2203 3134.6820 3135.5707 3139.6275 3140.6674 3149.3765 3152.2892 3160.7486 3162.2003 3164.1207 3167.3387 3170.9380 3173.9580</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">5.5804 5.2737 2.9369 1.2195 4.7534 4.2885 5.1127 4.5926 6.8942 5.1151 6.2547 6.8628 8.7774 5.3296 8.1858 8.2975 5.5724 5.5291 6.6092 4.5587 5.3383 3.7903 9.6925 6.4888 2.8786 2.8630 5.2591 6.7153 4.4929 3.0509 3.4806 5.5209 5.8027 7.1650 6.4496 6.3942 6.6370 5.3684 4.4812 2.0336 3.1979 3.5840 2.7351 1.2781 4.6683 1.8924 4.3572 2.3362 1.4941 2.2286 1.4539 1.2536 1.4081 4.8833 1.5080 10.9025 1.3085 1.3598 1.4092 1.9729 2.4529 2.0342 1.3881 2.3882 1.3260 2.2697 2.2745 1.5932 2.4687 1.6009 2.1855 1.2969 2.5364 1.1749 1.0655 1.1418 1.1259 1.2727 2.8755 2.4911 1.2640 1.8302 1.4428 2.9344 7.8031 4.8414 8.3472 3.0129 1.2958 2.5287 2.3019 1.0475 2.1828 2.0973 1.1927 2.3071 4.7888 5.6784 5.9816 6.3304 6.4468 5.9887 6.0317 1.0377 1.0972 1.0834 1.0991 1.0852 1.0866 1.0892 1.0884 1.0893 1.0906 1.0915 1.0962 1.0958 1.0947 1.0961 1.1009 1.1000</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0001 0.0009 0.0023 0.0012 0.0061 0.0077 0.0168 0.0228 0.0559 0.0514 0.0633 0.1035 0.1599 0.1253 0.2273 0.2551 0.2259 0.2351 0.3208 0.2487 0.3430 0.3253 0.8887 0.6088 0.2797 0.2810 0.5741 0.7601 0.5403 0.4593 0.5615 1.0365 1.1492 1.4385 1.4323 1.4477 1.5148 1.3794 1.2169 0.5952 0.9449 1.0677 0.9109 0.4453 1.6554 0.6972 1.6729 0.9261 0.6042 0.9322 0.6145 0.5473 0.6498 2.4291 0.7908 5.8027 0.7109 0.7535 0.7971 1.1330 1.4119 1.1745 0.8114 1.3998 0.7873 1.4097 1.4614 1.0355 1.6102 1.1106 1.5587 0.9610 2.0183 0.9545 0.8667 0.9477 0.9418 1.1032 2.5182 2.4416 1.2571 1.8410 1.4801 3.0605 8.7543 5.4366 9.4132 3.4358 1.4983 3.0307 2.7891 1.3345 2.7875 2.6857 1.5304 2.9715 6.3858 8.1395 8.8441 9.4745 9.6823 9.1163 9.2581 5.4393 6.0625 6.0232 6.1946 6.2606 6.2909 6.3096 6.3209 6.3305 6.3731 6.3905 6.4525 6.4558 6.4571 6.4785 6.5222 6.5292</array>
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                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.28389999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17NO3S/c1-15-11-13-17(14-12-15)25(23,24)21-19-10-6-5-9-18(19)20(22)16-7-3-2-4-8-16/h2-14,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,25,23,24,19,18,21,22,14,11,15,16,9,10,13,17,7,8,6,12,5,4,2,3,1/E:(3,4)(7,8)(11,12)(13,14)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:42SO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;s6;s7;s7;s6;s4s8;;s8;s9s13;s10s13;s12;s11;s14s18;s13;s17;s17;s21;s22;s23s24;s5;s9;s10;s11;s14;s15;s16;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
