<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.50006"
                        y3="0.59292"
                        z3="-1.43063"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.87233"
                        y3="-0.29602"
                        z3="1.12534"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.81196"
                        y3="-0.55534"
                        z3="-0.15718"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.10945"
                        y3="1.87341"
                        z3="-1.05735"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.19932"
                        y3="1.64535"
                        z3="-0.6194"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.10062"
                        y3="-1.0924"
                        z3="-0.45254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.04888"
                        y3="-0.41405"
                        z3="0.49862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.95352"
                        y3="-2.56007"
                        z3="-0.17168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.48946"
                        y3="-0.69376"
                        z3="0.04354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.58873"
                        y3="-3.27341"
                        z3="-1.48449"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-6.49042"
                        y3="0.0584"
                        z3="0.91502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48856"
                        y3="-4.78193"
                        z3="-1.28272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.2311"
                        y3="0.66823"
                        z3="-0.96837"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.82326"
                        y3="1.90796"
                        z3="-0.73133"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.97272"
                        y3="-0.51029"
                        z3="-0.92551"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.95057"
                        y3="0.79189"
                        z3="-0.42604"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19385"
                        y3="1.97435"
                        z3="-0.46609"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.34487"
                        y3="-0.45148"
                        z3="-0.65322"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40137"
                        y3="0.89132"
                        z3="-0.13803"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.66624"
                        y3="-0.00276"
                        z3="1.32289"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.93902"
                        y3="0.33603"
                        z3="2.76953"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.89515"
                        y3="-0.7113"
                        z3="1.55533"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8412"
                        y3="0.68311"
                        z3="0.45442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90742"
                        y3="-2.96384"
                        z3="0.23003"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.17514"
                        y3="-2.75018"
                        z3="0.60085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.60737"
                        y3="-0.39191"
                        z3="-1.01798"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.70102"
                        y3="-1.78033"
                        z3="0.0729"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.34652"
                        y3="-3.03904"
                        z3="-2.25919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.63138"
                        y3="-2.87517"
                        z3="-1.87307"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.51919"
                        y3="-0.13351"
                        z3="0.58892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.33164"
                        y3="1.14322"
                        z3="0.8670"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.41868"
                        y3="-0.23641"
                        z3="1.96796"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22205"
                        y3="-5.28739"
                        z3="-2.21852"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4379"
                        y3="-5.21109"
                        z3="-0.9418"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.72462"
                        y3="-5.04423"
                        z3="-0.54169"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.21799"
                        y3="2.8212"
                        z3="-0.74351"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.49211"
                        y3="-1.47822"
                        z3="-1.08249"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.67556"
                        y3="2.93787"
                        z3="-0.2904"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.93084"
                        y3="-1.37203"
                        z3="-0.62202"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.19656"
                        y3="-0.91968"
                        z3="1.00293"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.98562"
                        y3="0.81565"
                        z3="0.64035"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.42329"
                        y3="1.25446"
                        z3="3.08521"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.62403"
                        y3="-0.4619"
                        z3="3.45574"/>
                  <atom elementType="H"
                        id="a44"
                        x3="8.0132"
                        y3="0.49945"
                        z3="2.93865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C15H23NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2953999999998</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/C15H23NO3S2/c1-4-11-16(12-5-2)19-21(18)14-9-7-13(8-10-14)15(17)20-6-3/h7-10H,4-6,11-12H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,9,10,20,17,18,14,15,7,8,16,13,19,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1,18.1,21.3/rA:44S3SOO1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/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-32729.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=000229827.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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 2 2 3 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 13 19 20 6 19 7 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 15 17 36 18 37 17 18 19 38 39 21 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7428 1.4664 1.7934 1.7966 1.8284 1.427 1.1987 1.5047 1.5015 1.5364 1.1084 1.1175 1.538 1.111 1.113 1.5255 1.1099 1.1074 1.5252 1.1088 1.1073 1.0961 1.0974 1.0958 1.0965 1.0962 1.0962 1.3942 1.3931 1.3976 1.0957 1.4001 1.092 1.4044 1.4016 1.4825 1.0915 1.0917 1.5106 1.1065 1.1125 1.0996 1.0985 1.0996</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="77">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 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">3 3 4 19 1 3 3 7 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 5 2 2 2 21 21 40 20 20 20 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 13 13 20 6 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 17 36 36 18 37 37 18 19 19 16 38 38 16 39 39 5 16 16 21 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.3576 90.6921 107.3892 103.1308 104.9714 105.5813 103.9274 112.592 108.7591 113.2241 107.487 111.3213 109.9542 105.9747 108.4776 109.8011 111.4254 110.1038 110.3265 106.7025 110.87 109.4745 110.4817 110.0347 110.0772 105.7787 111.1856 109.6496 109.7434 110.2655 110.203 105.6457 111.0721 111.5591 111.9217 107.2076 107.4701 107.3687 111.0387 111.8069 111.831 107.1849 107.2928 107.4351 119.4165 119.0962 121.3933 119.4083 120.3072 120.282 119.4822 120.7384 119.7686 120.6263 118.4483 120.9253 119.5912 120.3514 120.0574 119.4916 119.7467 120.7616 121.5736 110.4161 127.9969 108.4584 107.8229 109.4733 112.0997 111.7593 107.1333 112.1821 112.5522 110.9177 107.0286 106.8509 106.9761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">4 13 3 3 4 4 20 20 19 19 19 1 1 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">3 3 13 13 13 13 19 19 20 20 20 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">6 6 14 15 14 15 5 16 21 40 41 7 8 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 2 5 2 5 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">85.2888 -166.1138 -127.6212 55.8529 -18.1194 165.3547 -1.125 -179.8907 122.8157 -115.5878 0.6378 -102.9319 138.3793 167.4139 -68.2817 48.4094 -79.8385 44.466 161.157 -93.7845 145.8515 27.8547 152.4543 32.0903 -85.9066 -175.7782 -54.1964 61.9056 58.7986 -179.6196 -63.5176 -58.3314 63.2504 179.3524 -177.3144 -55.117 60.503 -57.1387 65.0587 -179.3213 60.3751 -177.4276 -61.8075 179.6182 60.0723 -60.2588 58.3657 -61.1801 178.4888 -57.8304 -177.3763 62.2927 -179.6314 60.7083 -59.8181 58.5288 -61.1315 178.3422 -57.7157 -177.376 62.0977 -175.4006 5.1708 1.043 -178.3856 175.7539 -5.4423 -0.7009 178.103 -0.7742 179.2508 178.6545 -1.3205 0.0952 -179.7887 -178.7204 1.3957 0.1871 -179.8379 -179.7977 0.1774 0.155 -179.9623 -179.8606 0.022 132.0174 -46.6481 -47.9673 133.3672 -61.8253 58.9561 178.7698 179.2409 -59.9777 59.836 58.9478 179.7292 -60.4571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 79909 LenC2= 12753 LenP2D= 37666.</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= 272 RedAO= T EigKep= 7.14D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 34 out of a maximum of 229</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="126">0.00221 0.00240 0.00297 0.00369 0.00424 0.00434 0.00527 0.00608 0.00627 0.00727 0.01277 0.01551 0.01658 0.01764 0.02047 0.02078 0.02088 0.02112 0.02126 0.02147 0.02181 0.02484 0.03440 0.03729 0.03784 0.04073 0.04318 0.04755 0.04894 0.04995 0.05152 0.05204 0.05399 0.05470 0.05502 0.05587 0.05604 0.05648 0.05855 0.07427 0.08036 0.08168 0.09478 0.09717 0.11346 0.11701 0.12008 0.12096 0.12971 0.13219 0.13826 0.15147 0.15748 0.15857 0.15958 0.15982 0.15999 0.16006 0.16007 0.16028 0.16038 0.16067 0.16074 0.16156 0.16289 0.19593 0.20555 0.21244 0.21832 0.21981 0.22144 0.22491 0.22945 0.23496 0.23793 0.24419 0.24791 0.24891 0.24964 0.25303 0.25458 0.26143 0.27081 0.27868 0.28816 0.29120 0.29185 0.29870 0.30738 0.31362 0.31815 0.32085 0.32383 0.32554 0.32609 0.32736 0.32822 0.32901 0.32972 0.32993 0.33304 0.33731 0.33766 0.33856 0.33990 0.34080 0.34100 0.34108 0.34147 0.34170 0.34311 0.34578 0.34629 0.34646 0.35488 0.37150 0.41633 0.41961 0.44508 0.45513 0.45896 0.46617 0.47976 0.63335 0.80695 1.04181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.48083530D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00150122 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">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 A73 A74 A75 A76 A77 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">5.08522 3.22858 3.49121 3.53608 3.58268 2.47662 2.37692 2.84884 2.84498 2.90625 2.09978 2.08185 2.89763 2.08210 2.10205 2.91928 2.08710 2.09175 2.91821 2.08725 2.08648 2.08693 2.09010 2.09062 2.08691 2.09024 2.09121 2.67244 2.67474 2.65559 2.06994 2.66084 2.07030 2.69117 2.68518 2.81554 2.06920 2.06983 2.89976 2.08327 2.08381 2.08452 2.08607 2.09219 1.23928 1.74371 1.79504 1.71511 1.51296 2.02369 2.07333 2.05481 2.00968 1.85556 1.83385 1.93484 1.93966 1.88286 1.97041 1.86705 1.86068 1.93755 1.92973 1.89477 1.92777 1.89445 1.93028 1.92710 1.90658 1.87707 1.93363 1.89605 1.91178 1.92396 1.93029 1.86662 1.93231 1.93941 1.94719 1.88136 1.88043 1.88047 1.92867 1.94668 1.94596 1.87850 1.87795 1.88321 2.10250 2.07367 2.10669 2.08487 2.07750 2.12081 2.08714 2.10219 2.09372 2.07903 2.05320 2.15096 2.10616 2.11053 2.06641 2.10246 2.08182 2.09885 2.11294 2.01357 2.15664 1.96192 1.82490 1.84612 1.96608 1.94170 1.91606 1.93100 1.94831 1.91608 1.89497 1.88402 1.88778 -0.02434 1.72604 -1.54440 1.62463 -0.27730 2.89173 0.05097 -3.09985 1.50970 -2.63528 -0.61253 -1.83626 1.84484 2.87037 -1.26296 0.73044 -0.80481 1.34505 -2.94474 -0.47863 -2.61500 1.64360 -3.07118 1.07564 -0.94896 -3.00204 -0.88699 1.16835 1.17404 -2.99409 -0.93876 -0.91981 1.19524 -3.03261 3.09255 -1.07480 0.95842 -1.09425 1.02159 3.05481 1.00981 3.12565 -1.12431 -3.13435 1.05870 -1.04025 1.05330 -1.03683 -3.13579 -1.00752 -3.09765 1.08658 3.13344 1.04457 -1.06204 1.03415 -1.05472 3.12186 -1.02646 -3.11533 1.06125 -3.12181 0.01505 -0.00819 3.12868 3.11722 -0.04208 0.00314 3.12702 0.00871 3.13570 -3.12804 -0.00104 0.00144 3.13112 -3.12253 0.00715 -0.00420 -3.13156 3.13713 0.00978 -0.00093 -3.13049 3.14094 0.01137 -3.08239 0.04972 0.05893 -3.09214 -1.09039 1.02199 3.11520 3.13645 -1.03435 1.05886 0.97639 3.08877 -1.10120</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="219">0.00120 0.00031 -0.00007 0.00010 0.00009 0.00020 -0.00001 0.00022 0.00025 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00045 0.00001 -0.00005 -0.00006 -0.00032 -0.00013 0.00019 -0.00006 0.00006 -0.00009 -0.00002 0.00006 0.00000 -0.00003 0.00007 0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00007 0.00000 -0.00004 -0.00004 0.00001 0.00008 -0.00010 -0.00004 0.00003 -0.00003 0.00004 -0.00007 0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00003 0.00001 0.00005 0.00000 -0.00006 0.00004 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00005 0.00005 -0.00006 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00008 -0.00002 -0.00120 -0.00094 -0.00168 -0.00141 -0.00083 -0.00095 0.00013 0.00014 0.00018 -0.00060 -0.00059 0.00030 0.00034 0.00027 0.00037 0.00042 0.00034 0.00064 0.00067 0.00067 0.00067 0.00070 0.00070 0.00026 0.00026 0.00031 0.00029 0.00029 0.00034 0.00028 0.00028 0.00033 0.00007 0.00010 0.00008 0.00011 0.00014 0.00011 0.00006 0.00009 0.00007 0.00023 0.00021 0.00020 0.00017 0.00015 0.00014 0.00021 0.00019 0.00018 -0.00037 -0.00033 -0.00036 -0.00032 -0.00029 -0.00032 -0.00038 -0.00034 -0.00037 0.00013 -0.00003 -0.00014 -0.00030 -0.00011 -0.00016 0.00015 0.00011 0.00008 -0.00005 0.00024 0.00011 -0.00010 -0.00013 -0.00005 -0.00009 -0.00002 0.00010 -0.00008 0.00004 0.00003 0.00007 0.00009 0.00013 0.00119 0.00107 0.00113 0.00101 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00006 -0.00008 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="219">5.08642 3.22888 3.49114 3.53618 3.58278 2.47682 2.37691 2.84906 2.84524 2.90628 2.09976 2.08184 2.89760 2.08208 2.10202 2.91930 2.08710 2.09169 2.91821 2.08726 2.08649 2.08692 2.09009 2.09059 2.08690 2.09022 2.09120 2.67245 2.67474 2.65558 2.06994 2.66081 2.07030 2.69115 2.68519 2.81549 2.06921 2.06983 2.89973 2.08325 2.08382 2.08452 2.08607 2.09218 1.23883 1.74372 1.79499 1.71505 1.51265 2.02356 2.07352 2.05475 2.00974 1.85547 1.83383 1.93489 1.93966 1.88283 1.97047 1.86709 1.86066 1.93748 1.92973 1.89477 1.92777 1.89452 1.93027 1.92707 1.90654 1.87708 1.93371 1.89596 1.91174 1.92400 1.93026 1.86666 1.93224 1.93943 1.94716 1.88140 1.88046 1.88048 1.92860 1.94669 1.94598 1.87850 1.87798 1.88321 2.10254 2.07368 2.10663 2.08491 2.07748 2.12078 2.08716 2.10217 2.09371 2.07900 2.05323 2.15095 2.10616 2.11050 2.06644 2.10247 2.08184 2.09881 2.11294 2.01352 2.15669 1.96186 1.82491 1.84608 1.96612 1.94170 1.91611 1.93099 1.94832 1.91610 1.89495 1.88401 1.88778 -0.02425 1.72601 -1.54561 1.62369 -0.27898 2.89032 0.05014 -3.10080 1.50982 -2.63515 -0.61235 -1.83686 1.84425 2.87066 -1.26261 0.73070 -0.80444 1.34547 -2.94440 -0.47798 -2.61433 1.64426 -3.07051 1.07634 -0.94826 -3.00177 -0.88673 1.16866 1.17433 -2.99380 -0.93842 -0.91953 1.19552 -3.03228 3.09262 -1.07470 0.95850 -1.09415 1.02172 3.05492 1.00987 3.12574 -1.12424 -3.13412 1.05892 -1.04005 1.05347 -1.03668 -3.13565 -1.00731 -3.09746 1.08676 3.13307 1.04423 -1.06240 1.03383 -1.05501 3.12154 -1.02684 -3.11568 1.06088 -3.12169 0.01502 -0.00833 3.12838 3.11711 -0.04224 0.00329 3.12713 0.00879 3.13565 -3.12780 -0.00093 0.00134 3.13099 -3.12258 0.00706 -0.00423 -3.13146 3.13705 0.00982 -0.00089 -3.13042 3.14103 0.01150 -3.08120 0.05079 0.06006 -3.09113 -1.09037 1.02199 3.11523 3.13648 -1.03434 1.05889 0.97632 3.08869 -1.10127</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">0.000151 0.000020 0.005403 0.001501</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">-2.158941e-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 2 2 3 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 13 19 20 6 19 7 8 9 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 14 15 17 36 18 37 17 18 19 38 39 21 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">2.691 1.7085 1.8475 1.8712 1.8959 1.3106 1.2578 1.5075 1.5055 1.5379 1.1112 1.1017 1.5334 1.1018 1.1124 1.5448 1.1044 1.1069 1.5443 1.1045 1.1041 1.1044 1.106 1.1063 1.1043 1.1061 1.1066 1.4142 1.4154 1.4053 1.0954 1.4081 1.0956 1.4241 1.4209 1.4899 1.095 1.0953 1.5345 1.1024 1.1027 1.1031 1.1039 1.1071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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 A73 A74 A75 A76 A77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">3 3 4 19 1 3 3 7 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 30 30 31 10 10 10 33 33 34 1 1 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 2 2 5 2 2 2 21 21 40 20 20 20 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">4 13 13 20 6 7 8 8 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 14 15 15 17 36 36 18 37 37 18 19 19 16 38 38 16 39 39 5 16 16 21 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">71.0057 99.9072 102.8483 98.2687 86.6863 115.9488 118.793 117.7317 115.1461 106.3159 105.0717 110.8579 111.1344 107.8798 112.8961 106.9743 106.6094 111.0135 110.5655 108.5624 110.4531 108.544 110.5967 110.415 109.239 107.5482 110.7886 108.6358 109.5369 110.235 110.5977 106.9495 110.7134 111.1201 111.5655 107.7939 107.7408 107.7429 110.5045 111.5363 111.4953 107.6299 107.5983 107.8998 120.4642 118.8127 120.7042 119.4542 119.0318 121.5134 119.5842 120.4468 119.9612 119.1195 117.6398 123.2407 120.674 120.9245 118.3963 120.4619 119.2795 120.255 121.0626 115.3689 123.5663 112.4096 104.5592 105.7751 112.6483 111.2512 109.7822 110.6381 111.6299 109.7832 108.5736 107.9461 108.162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">4 13 3 3 4 4 20 20 19 19 19 1 1 3 3 3 8 8 8 3 3 3 7 7 7 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 15 15 1 1 14 14 13 13 36 36 13 13 37 37 18 18 19 19 17 17 19 19 17 17 18 18 2 2 2 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">3 3 13 13 13 13 19 19 20 20 20 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">6 6 14 15 14 15 5 16 21 40 41 7 8 9 22 23 9 22 23 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 2 5 2 5 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-1.3945 98.8947 -88.4878 93.0845 -15.8883 165.684 2.9204 -177.6081 86.4993 -150.9907 -35.0952 -105.2099 105.7017 164.4599 -72.362 41.8509 -46.1124 77.0656 -168.7214 -27.4234 -149.8283 94.1711 -175.9656 61.6294 -54.3712 -172.004 -50.8205 66.9416 67.2677 -171.5489 -53.7868 -52.7014 68.4821 -173.7558 177.1899 -61.5815 54.9136 -62.696 58.5326 175.0276 57.858 179.0866 -64.4183 -179.585 60.6593 -59.6022 60.3495 -59.4062 -179.6677 -57.7264 -177.4821 62.2564 179.5327 59.8492 -60.8504 59.2524 -60.4311 178.8693 -58.8119 -178.4954 60.805 -178.8668 0.8624 -0.4691 179.26 178.6034 -2.411 0.1797 179.1652 0.4989 179.6625 -179.2234 -0.0598 0.0825 179.4 -178.908 0.4094 -0.2409 -179.4252 179.7445 0.5601 -0.053 -179.3638 179.9625 0.6517 -176.6081 2.8485 3.3766 -177.1668 -62.4749 58.5558 178.4881 179.7053 -59.2641 60.6682 55.9428 176.9734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.500063"
                                 y3="0.592922"
                                 z3="-1.43063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.872331"
                                 y3="-0.296016"
                                 z3="1.125338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.811958"
                                 y3="-0.555336"
                                 z3="-0.157176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.109449"
                                 y3="1.873411"
                                 z3="-1.057347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.199316"
                                 y3="1.645346"
                                 z3="-0.619396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.100616"
                                 y3="-1.092402"
                                 z3="-0.452536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.048884"
                                 y3="-0.414051"
                                 z3="0.498617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.953518"
                                 y3="-2.560071"
                                 z3="-0.171684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.489457"
                                 y3="-0.693756"
                                 z3="0.043535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.588729"
                                 y3="-3.273407"
                                 z3="-1.484486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.490419"
                                 y3="0.058398"
                                 z3="0.915022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.488564"
                                 y3="-4.781925"
                                 z3="-1.282722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.231102"
                                 y3="0.668232"
                                 z3="-0.968372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.823255"
                                 y3="1.907961"
                                 z3="-0.731327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.972717"
                                 y3="-0.51029"
                                 z3="-0.925512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.95057"
                                 y3="0.791886"
                                 z3="-0.426037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.193851"
                                 y3="1.974353"
                                 z3="-0.466087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.344874"
                                 y3="-0.451478"
                                 z3="-0.653221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.401371"
                                 y3="0.891324"
                                 z3="-0.138029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.666236"
                                 y3="-0.002759"
                                 z3="1.322894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.939025"
                                 y3="0.336031"
                                 z3="2.769525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.89515"
                                 y3="-0.711296"
                                 z3="1.55533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.8412"
                                 y3="0.683109"
                                 z3="0.454415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.907416"
                                 y3="-2.963844"
                                 z3="0.23003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.175143"
                                 y3="-2.75018"
                                 z3="0.600848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.607365"
                                 y3="-0.391914"
                                 z3="-1.017981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.70102"
                                 y3="-1.78033"
                                 z3="0.072904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.346522"
                                 y3="-3.039042"
                                 z3="-2.25919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.631379"
                                 y3="-2.87517"
                                 z3="-1.873069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.51919"
                                 y3="-0.133512"
                                 z3="0.588917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.331643"
                                 y3="1.143216"
                                 z3="0.867004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.418684"
                                 y3="-0.236409"
                                 z3="1.967964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.222046"
                                 y3="-5.287388"
                                 z3="-2.218524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.437903"
                                 y3="-5.211094"
                                 z3="-0.941796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.724619"
                                 y3="-5.044232"
                                 z3="-0.541688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.217989"
                                 y3="2.821198"
                                 z3="-0.743508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.492105"
                                 y3="-1.47822"
                                 z3="-1.082494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.67556"
                                 y3="2.937869"
                                 z3="-0.290397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.930836"
                                 y3="-1.372029"
                                 z3="-0.622016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.196556"
                                 y3="-0.919675"
                                 z3="1.002929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.985623"
                                 y3="0.815654"
                                 z3="0.640347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.423286"
                                 y3="1.254459"
                                 z3="3.085209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.624032"
                                 y3="-0.461896"
                                 z3="3.455744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="8.013204"
                                 y3="0.499453"
                                 z3="2.938653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2953999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23NO3S2/c1-4-11-16(12-5-2)19-21(18)14-9-7-13(8-10-14)15(17)20-6-3/h7-10H,4-6,11-12H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,21,9,10,20,17,18,14,15,7,8,16,13,19,6,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,17.1,18.1,21.3/rA:44S3SOO1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 6.923192 0.000000 1.742831 6.811153 0.000000 1.466405 7.629927 2.607225 0.000000 6.829888 2.630571 7.363057 7.325426 0.000000 2.521657 8.166505 1.426996 3.185005 8.741394 0.000000 3.351489 8.943981 2.335351 3.378597 9.540455 1.504681 0.000000 3.693080 8.249371 2.307018 4.599197 9.184480 1.501522 2.500906 0.000000 4.443418 10.425696 3.685572 4.384831 10.961786 2.472158 1.536420 3.156016 0.000000 4.017038 8.446505 3.122985 5.186703 9.251819 2.466522 3.773681 1.537975 4.171771 0.000000 5.539987 11.370221 4.838830 5.135894 11.896333 3.832143 2.521447 4.532878 1.525500 5.664075 0.000000 5.466991 8.950135 4.425913 6.669934 10.042575 3.830979 4.968510 2.527296 5.241893 1.525244 6.653845 0.000000 1.793401 5.182123 2.515800 2.634113 5.075400 3.803454 4.652061 4.604178 5.966889 4.873842 7.006990 6.099148 0.000000 2.759739 4.969883 3.652647 2.950972 4.385363 4.947390 5.535543 5.877119 6.871657 6.249437 7.721475 7.485102 1.394189 0.000000 2.754426 4.411223 2.889080 3.898610 4.754431 4.141811 5.220525 4.492792 6.537003 4.542154 7.707747 5.509531 1.393106 2.430635 0.000000 4.566939 2.698789 4.956709 5.212681 2.413015 6.337831 7.162515 6.794010 8.582639 6.952032 9.563928 7.834887 2.775774 2.421631 2.420132 0.000000 4.060012 3.855057 4.747763 4.344901 3.027304 6.118542 6.753286 6.866082 8.149340 7.172809 8.999716 8.260702 2.410524 1.397603 2.806366 1.404441 0.000000 4.059394 3.094427 4.187613 5.040776 3.541984 5.486749 6.496789 5.722849 7.868984 5.744103 8.987867 6.520059 2.412696 2.808626 1.400149 1.401583 2.437721 0.000000 6.048701 1.796573 6.379549 6.648339 1.198741 7.766202 8.574155 8.124509 10.018679 8.247389 10.974232 8.998182 4.257979 3.766758 3.786861 1.482451 2.480669 2.509526 0.000000 8.638586 1.828421 8.624136 9.284299 2.939489 9.986535 10.754645 10.065450 12.242349 10.209451 13.163118 10.650823 6.863751 6.481597 6.142400 4.182869 5.206885 4.772897 2.839594 0.000000 9.430032 2.715522 9.270373 9.944012 4.028111 10.640324 11.245167 10.719166 12.765526 11.040958 13.559728 11.467066 7.686252 7.220081 7.068691 5.131003 5.972433 5.782870 3.898962 1.510607 0.000000 4.043932 8.787837 2.701238 4.086015 9.643262 2.192727 1.108436 2.699485 2.197191 4.184690 2.781698 5.157814 5.029724 5.861114 5.467276 7.283492 6.955197 6.624432 8.617895 10.587678 10.952192 0.000000 3.007067 8.794001 2.454712 2.588669 9.154775 2.126844 1.117518 3.420263 2.186625 4.580616 2.760577 5.891847 4.313721 4.966225 5.148028 6.849465 6.239910 6.386052 8.266458 10.565552 11.031475 1.777439 0.000000 4.604750 9.219698 3.215864 5.318746 10.242008 2.149213 2.567800 1.111003 2.773253 2.185024 4.034237 2.758075 5.635200 6.858421 5.583091 7.846522 7.880091 6.795826 9.166991 11.034695 11.618240 2.613531 3.654449 0.000000 3.969757 7.480969 2.350286 4.912384 8.671349 2.171254 2.996474 1.113021 3.940070 2.189392 5.158335 2.788199 4.465200 5.697663 4.154023 6.314559 6.522858 5.223722 7.553610 9.286531 9.863869 2.833109 3.818987 1.784356 0.000000 4.243832 10.697058 3.895229 4.167573 11.004256 2.663494 2.174724 3.529876 1.109877 4.199142 2.172341 5.391586 5.934144 6.835530 6.581796 8.659678 8.170849 7.960823 10.128959 12.500897 13.125815 3.107348 2.538299 3.325986 4.467905 0.000000 5.053808 10.728772 4.083914 5.246587 11.446915 2.740699 2.185750 2.866459 1.107368 3.786964 2.170998 4.600779 6.501522 7.537668 6.866484 9.039649 8.758832 8.187156 10.451820 12.556721 13.096621 2.569355 3.110147 2.154625 3.694745 1.768191 0.000000 4.157774 9.302084 3.597519 5.206436 9.882498 2.667185 3.871613 2.177509 3.923656 1.108758 5.436345 2.174218 5.311260 6.647875 5.179682 7.595382 7.684080 6.454968 8.942983 11.059189 11.936145 4.502217 4.632793 2.552738 3.104092 3.695849 3.544951 0.000000 3.498665 7.611880 2.891112 4.841795 8.286444 2.711980 4.186446 2.177625 4.828737 1.107298 6.323729 2.172324 4.104024 5.496103 3.643053 6.044457 6.334813 4.813824 7.320581 9.344268 10.262423 4.643375 4.791851 3.100199 2.536053 4.765102 4.641925 1.765689 0.000000 6.390318 12.404191 5.771229 6.000269 12.899021 4.639816 3.482798 5.226094 2.175116 6.202208 1.096149 7.100562 7.945752 8.689479 8.634115 10.559468 9.994963 9.947048 11.986597 14.205004 14.629269 3.794925 3.769956 4.602661 5.950288 2.510770 2.506795 5.827948 6.945818 0.000000 5.378300 11.298989 4.935745 4.697152 11.637205 4.144721 2.787791 5.119076 2.182165 6.248637 1.097427 7.382268 6.831093 7.371029 7.700706 9.378426 8.669023 8.951876 10.782909 13.056261 13.430628 3.138392 2.565976 4.811502 5.701391 2.536606 3.094415 6.014592 6.763720 1.765682 0.000000 6.035815 11.322570 5.083292 5.672156 12.050451 4.195369 2.794010 4.688803 2.185419 5.984256 1.095785 6.831875 7.325305 8.020609 7.942293 9.724791 9.218885 9.149689 11.080640 13.102894 13.393975 2.600771 3.127262 4.094604 5.118173 3.098110 2.547545 5.929735 6.680934 1.767335 1.767217 0.000000 5.976628 9.296526 5.177803 7.255209 10.280886 4.635570 5.871082 3.487530 6.074071 2.174716 7.524330 1.096472 6.561267 7.953531 5.890590 8.180864 8.677791 6.833225 9.293793 10.930256 11.850261 6.162943 6.738924 3.772896 3.793215 6.071849 5.445490 2.514192 2.507394 7.905941 8.231764 7.787865 0.000000 6.138468 9.873754 4.993537 7.208908 11.032509 4.161341 5.045761 2.802789 5.058270 2.184088 6.366567 1.096203 6.930280 8.299561 6.446037 8.781478 9.141860 7.495180 9.966934 11.590910 12.337955 5.166517 6.070723 2.577548 3.167082 5.285534 4.233374 2.541985 3.096343 6.691922 7.212679 6.488393 1.764699 0.000000 5.711230 8.297245 4.506181 6.947502 9.627947 4.185484 5.284224 2.796096 5.783004 2.184348 7.132439 1.096152 6.053028 7.406795 5.289572 7.478706 8.038698 6.137312 8.539410 9.964917 10.722411 5.280438 6.186645 3.112582 2.602121 6.078374 5.180979 3.098575 2.546782 7.679225 7.841785 7.172709 1.765881 1.767278 0.000000 2.896386 5.905295 3.983146 2.532541 5.119731 5.139462 5.496901 6.272439 6.749021 6.750624 7.442212 8.088489 2.164717 1.095672 3.420753 3.418464 2.167519 3.904126 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2.742168 4.428407 5.521376 7.195241 7.158405 7.072591 5.428233 8.603388 8.669404 6.698096 4.963705 10.592607 9.712732 9.767863 6.665663 7.443219 5.929991 4.995743 2.484094 4.330168 0.000000 9.156492 2.409555 9.090210 9.932160 3.633213 10.400960 11.268092 10.348653 12.724245 10.367212 13.722159 10.674396 7.411142 7.184855 6.528603 4.795809 5.963259 5.147899 3.520591 1.106504 2.182655 11.107408 11.166998 11.316987 9.557257 12.973165 12.959674 11.237866 9.488296 14.742545 13.685253 13.666488 10.870361 11.631421 9.949129 8.108303 7.043481 6.082166 4.587095 0.000000 8.737587 2.436602 8.939412 9.312430 2.337998 10.323143 11.103720 10.528126 12.580228 10.625608 13.500096 11.171003 6.945017 6.406981 6.353352 4.173655 5.052510 4.981515 2.699991 1.112510 2.183027 11.025425 10.829231 11.537385 9.830380 12.758982 12.961946 11.402597 9.705265 14.535927 13.323222 13.510916 11.410584 12.143919 10.564269 7.192922 7.099001 4.893539 4.777114 1.785308 0.000000 9.143845 2.941178 9.033696 9.505337 3.921096 10.427277 10.915160 10.634023 12.448324 11.072493 13.149298 11.616274 7.424172 6.808330 6.993492 4.960099 5.569387 5.789605 3.822208 2.178388 1.099615 10.614841 10.611654 11.518226 9.805211 12.817304 12.856233 11.935070 10.320658 14.232026 12.946854 12.976406 12.069263 12.460465 10.918619 7.457845 7.747012 5.317333 5.730547 3.108166 2.546787 0.000000 9.538879 2.920062 9.177573 10.104224 4.803858 10.499570 11.075108 10.454187 12.587039 10.825222 13.368425 11.142491 7.856179 7.536365 7.150882 5.489491 6.398638 5.932529 4.436962 2.182118 1.098547 10.692379 10.947150 11.294971 9.529541 13.024062 12.848688 11.777695 10.117902 14.434586 13.308925 13.129234 11.564419 11.963936 10.328467 8.333655 7.696041 6.417352 5.576394 2.560009 3.112771 1.767334 0.000000 10.469079 3.712946 10.355218 10.969224 4.678755 11.728221 12.340269 11.802706 13.861000 12.091303 14.650757 12.490000 8.709446 8.194389 8.094431 6.085796 6.901627 6.777595 4.760764 2.162687 1.099623 12.049415 12.113301 12.705599 10.946591 14.211593 14.194713 12.983909 11.294190 15.721869 14.507956 14.483201 12.839172 13.371465 11.733304 8.928280 8.754870 6.697991 6.481610 2.535324 2.537344 1.766169 1.766741 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4717171 0.0924294 0.0854454</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-14.04461 -10.01254 -9.94150 -9.94025 -9.93369 -9.93226 -9.93135 -9.93039 -9.92995 -9.92429 -9.91493 -9.89534 -9.89465 -9.89226 -9.88412 -9.87912 -7.82824 -7.69872 -5.84897 -5.84665 -5.83837 -5.72111 -5.71525 -5.70976 -1.03532 -1.00941 -0.97862 -0.82111 -0.79353 -0.75927 -0.73635 -0.71675 -0.70847 -0.69273 -0.67302 -0.64159 -0.62489 -0.58851 -0.57779 -0.56429 -0.54731 -0.53309 -0.52004 -0.51502 -0.47960 -0.45811 -0.45186 -0.44231 -0.43239 -0.42038 -0.41860 -0.41264 -0.40757 -0.40631 -0.40254 -0.39043 -0.38653 -0.37512 -0.37190 -0.36551 -0.35905 -0.35786 -0.35187 -0.34803 -0.34297 -0.33971 -0.32958 -0.32253 -0.31774 -0.31558 -0.30366 -0.29944 -0.29606 -0.28975 -0.28348 -0.27007 -0.25725 -0.25454 -0.24469 -0.22792 -0.22514 -0.21299 -0.18905</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.09621 -0.06234 -0.05117 -0.02036 0.01671 0.02525 0.04545 0.04780 0.05621 0.07692 0.08329 0.08518 0.09113 0.09729 0.09967 0.11275 0.11630 0.11994 0.12532 0.13307 0.14134 0.14161 0.14559 0.15341 0.16036 0.16354 0.16658 0.17351 0.17651 0.18109 0.18452 0.18508 0.18994 0.19133 0.19295 0.19533 0.19742 0.19895 0.20807 0.21907 0.22670 0.23352 0.23716 0.24302 0.24565 0.25534 0.26470 0.26770 0.27092 0.27829 0.28065 0.28436 0.28859 0.28949 0.29247 0.30128 0.30659 0.31303 0.31768 0.32589 0.33551 0.33797 0.34543 0.34678 0.34864 0.35500 0.36541 0.37092 0.37666 0.38476 0.38841 0.39103 0.40108 0.41415 0.41541 0.42545 0.42954 0.43437 0.44905 0.45933 0.46180 0.47005 0.47747 0.48273 0.48924 0.51575 0.52598 0.54248 0.55533 0.56987 0.58875 0.59207 0.60376 0.62139 0.62375 0.64431 0.65113 0.66493 0.68102 0.69970 0.71152 0.72084 0.74479 0.75200 0.76140 0.76530 0.78086 0.79400 0.81332 0.82864 0.83957 0.85480 0.86651 0.88487 0.90564 0.91385 0.91842 0.92370 0.93482 0.95251 0.95601 0.96888 0.99146 1.01575 1.01973 1.03155 1.03484 1.04412 1.05275 1.05706 1.06528 1.07620 1.07989 1.08387 1.08827 1.10487 1.11954 1.12861 1.13482 1.15356 1.16354 1.19225 1.19959 1.22241 1.23585 1.24751 1.27247 1.33577 1.34733 1.40272 1.44933 1.51421 1.59905 1.64243 1.69469 5.03023 5.13652 5.14986 5.16017 5.17729 5.28373 7.39551 7.44678 22.27825 22.49200 22.49998 22.50442 22.52850 22.55506 22.57585 22.61202 22.62748 22.62862 22.64869 22.66096 22.67162 22.70434 22.78233 31.50765 41.46622 41.51920 41.53554 191.64929 191.70982</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4393 5.2170 4.6549</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1767 -2.3109 -5.8658 3.4393 5.2170 4.6549</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.8895 87.4320 69.0349 -47.2811 -35.6158 105.5139 -36.8040 27.7714 25.9968 10.6594</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12213.1090 -2577.8382 -1236.5364 -1102.9005 -309.8068 -897.7842 -102.7354 -732.0881 -123.7551 -2726.0886 -2401.1272 -643.2795 40.0651 -246.1631 -321.0135</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                                 x3="-0.618187"
                                 y3="-1.86514"
                                 z3="-2.367617">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.401174"
                                 y3="0.824164"
                                 z3="0.563358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.643046"
                                 y3="-3.282635"
                                 z3="-0.322681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.083384"
                                 y3="-1.141761"
                                 z3="-1.868758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.35909"
                                 y3="2.558545"
                                 z3="1.141435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.613036"
                                 y3="-2.401669"
                                 z3="-0.297835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.569781"
                                 y3="-1.404575"
                                 z3="0.832039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.963832"
                                 y3="-2.79513"
                                 z3="-0.833624">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a9"
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                                 y3="-0.171032"
                                 z3="0.649868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.884568"
                                 y3="-3.88469"
                                 z3="-1.90962">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.195572"
                                 y3="0.866378"
                                 z3="1.761138">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.29751"
                                 y3="-4.300287"
                                 z3="-2.373928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.655686"
                                 y3="-0.878616"
                                 z3="-1.463644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.320732"
                                 y3="0.368719"
                                 z3="-0.887529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.977955"
                                 y3="-1.377878"
                                 z3="-1.387991">
                              <property dictRef="g:atomicType">
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                                 x3="2.968529"
                                 y3="-0.625245"
                                 z3="-0.728501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.64634"
                                 y3="1.473704"
                                 z3="0.573375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.198793"
                                 y3="2.17721"
                                 z3="1.625156">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.095413"
                                 y3="1.879338"
                                 z3="3.126902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.84558"
                                 y3="-1.963225"
                                 z3="1.752099">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.510519"
                                 y3="-1.11416"
                                 z3="0.917417">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.431016"
                                 y3="-1.88008"
                                 z3="-1.231597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.560563"
                                 y3="-3.147793"
                                 z3="0.036361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.269061"
                                 y3="0.266758"
                                 z3="-0.343995">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.537932"
                                 y3="-0.460884"
                                 z3="0.677151">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.300882"
                                 y3="-3.49615"
                                 z3="-2.76304">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.334095"
                                 y3="-4.755818"
                                 z3="-1.51314">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.845173"
                                 y3="1.751037"
                                 z3="1.638686">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.145242"
                                 y3="1.211838"
                                 z3="1.733271">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.385426"
                                 y3="0.445295"
                                 z3="2.766403">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234746"
                                 y3="-5.078936"
                                 z3="-3.154532">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.853512"
                                 y3="-3.443783"
                                 z3="-2.799053">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.894316"
                                 y3="-4.711988"
                                 z3="-1.537906">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.708227"
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                                 z3="-0.97284">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.229756"
                                 y3="-2.350932"
                                 z3="-1.823892">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.080731"
                                 y3="2.083623"
                                 z3="0.2246">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.98786"
                                 y3="-1.020902"
                                 z3="-0.664309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.24229"
                                 y3="2.226696"
                                 z3="1.273039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.672699"
                                 y3="3.110964"
                                 z3="1.365751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.039592"
                                 y3="1.842472"
                                 z3="3.444179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.573892"
                                 y3="0.918603"
                                 z3="3.385059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.597035"
                                 y3="2.68056"
                                 z3="3.703251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2953999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,16,13,19,5,4,2,1;11,12,9,10,7,8,6,3/E:(3,4)(5,6);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1;8.1/rA:44SSO1O1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.679686 7.519171 8.025464 4.389904 2.763017 4.556546 5.561576 2.678076 4.337976 5.274944 6.109880 4.206406 3.100952 4.607924 7.684083 6.875102 7.541816 0.000000 2.939798 5.083118 4.256794 4.479652 5.845642 5.077800 5.566427 6.287962 6.584730 6.304341 7.255184 7.795015 2.185221 3.452194 1.095558 3.447352 3.923405 2.173399 4.730902 6.939254 7.572902 6.220696 4.799378 6.703610 7.085475 6.267326 7.458491 5.725511 6.069305 8.106809 6.669883 7.773028 8.058002 8.214894 8.465041 4.344639 0.000000 5.019825 4.513005 6.042781 4.979646 2.501411 5.833927 5.085543 7.097161 5.096419 8.051699 4.704190 9.390879 3.435941 2.180671 3.922684 2.170304 1.094976 3.436589 2.660074 5.307059 5.797596 5.841759 4.173774 6.943400 7.695930 4.748156 6.184553 7.697947 8.323964 5.135638 3.666470 5.393648 10.129463 9.369014 9.896365 2.540547 5.018152 0.000000 4.982938 2.628477 6.077768 6.190744 4.058141 6.753714 6.737130 8.148986 7.620304 8.469192 7.813214 9.994762 3.429661 3.927939 2.165841 2.187945 3.450154 1.095309 2.805629 4.511961 5.217897 7.309097 5.722126 8.481597 8.836863 7.377233 8.648831 7.978552 8.263240 8.622288 6.953306 8.263466 10.379081 10.357611 10.585117 5.022932 2.490893 4.345070 0.000000 9.580429 2.420837 10.575834 10.401230 3.899576 11.000767 10.471741 12.459292 10.995027 13.087602 10.537441 14.599605 7.779188 7.485193 6.912833 5.065194 6.217112 5.514052 3.739972 1.102417 2.207440 10.933895 9.375471 12.625565 13.027734 10.814095 12.097595 12.656990 12.976063 11.103684 9.453439 10.878965 15.121246 14.840361 15.120092 8.395318 7.461311 6.251760 4.989141 0.000000 8.847310 2.438650 9.861493 9.418309 2.389199 10.090097 9.413470 11.514423 9.740274 12.288555 9.156458 13.757083 7.006615 6.421895 6.433034 4.192769 5.053631 5.065341 2.722978 1.102707 2.190261 9.922587 8.345735 11.564678 12.068925 9.537704 10.839246 11.883856 12.300268 9.618408 8.053692 9.545535 14.369404 13.898340 14.262736 7.199502 7.201388 4.841882 4.902259 1.803924 0.000000 8.918174 3.076820 9.225704 9.373886 2.939299 9.517254 8.675779 10.994026 9.180171 11.878728 8.461874 13.358126 7.121073 6.572921 6.564613 4.476028 5.281239 5.271640 3.212267 2.182806 1.103079 8.917533 7.617752 11.198781 11.343674 9.266437 10.231855 11.687342 11.757170 9.066819 7.412607 8.566937 14.036057 13.622854 13.686945 7.333150 7.296053 5.108466 5.117101 3.116626 2.515902 0.000000 9.621254 3.057153 9.945644 10.334221 4.249496 10.439712 9.773527 11.942895 10.466535 12.668254 9.903650 14.189184 7.859077 7.593379 7.012737 5.283461 6.384193 5.683616 4.096861 2.195917 1.103901 9.984886 8.693624 12.257820 12.317688 10.545827 11.519913 12.441879 12.424154 10.597155 8.879059 9.989734 14.770940 14.550397 14.539442 8.488489 7.529579 6.443648 5.181373 2.572643 3.113873 1.791956 0.000000 10.467964 3.838647 10.939231 11.000322 4.130627 11.254472 10.438520 12.731784 10.899538 13.582004 10.146832 15.071315 8.640843 8.112451 7.982954 5.879768 6.769184 6.613231 4.467575 2.174957 1.107140 10.702089 9.375137 12.913948 13.111360 10.933732 11.958823 13.339169 13.458743 10.684856 9.081044 10.272469 15.723549 15.323304 15.432217 8.889311 8.656694 6.548813 6.291597 2.555049 2.550206 1.787495 1.790607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5608126 0.0933443 0.0856145</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= 251 252 252 252 252 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 79909 LenC2= 12894 LenP2D= 38380.</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= 272 RedAO= T EigKep= 7.72D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 252 253 253 253 253 MxSgAt= 44 MxSgA2= 44.</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">-1659.79984689490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1659.31409168971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485755205189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1659.87563365586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.561541966147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.08108672973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205453073879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.42868100805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347594278313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.45672572134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028044713295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47189027467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015164553328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47497333788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003083063210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47511301181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139673927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47512262541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009613599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507649195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046133454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507374143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002750525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507719889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003457465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507712160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507730363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507730938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507730958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507730975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.47507730972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1660.47507731</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">1.655832520691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.782376064874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.528635974328e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.86415371e-01 -1.38031405e+00 4.72941551e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 16 8 8 8 7 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049924309 -0.110980864 -0.094167791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015651863 -0.027451367 0.015728218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029342859 -0.017694628 0.038454227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068487318 0.152520063 0.041750683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049536078 0.062613021 -0.039993552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038231829 -0.020385245 0.020474389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005429572 0.008716805 -0.007405138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003317871 -0.002892259 -0.010584775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078775 -0.000527606 -0.003848103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001906024 0.000561821 -0.000556832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005855934 0.001717050 0.000844543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002451696 -0.005298139 -0.003679185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024078109 0.002970403 0.006778104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126054 0.013614988 0.000591785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002643333 -0.011998201 -0.002320010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005228595 0.006513181 -0.001701403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236275 0.007036424 -0.001201531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002062497 -0.009326850 0.000612919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040975100 -0.044033572 0.024079230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019319151 0.001922016 -0.010927188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007808459 0.004820817 0.014340903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001631468 -0.004861198 0.001811173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001826071 -0.008321626 -0.002581159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200198 0.003217601 -0.002886560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001118522 0.004123473 -0.000281347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002320029 0.000477675 0.002169453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263813 -0.000411003 0.001224358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080566 0.000621775 0.002975822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847941 0.000772712 0.001043552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840489 -0.001126211 -0.001450099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001739907 0.005217790 -0.000795844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000900872 -0.002330596 0.006566647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001467917 -0.003171529 -0.004798652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006083819 -0.001726474 0.002224055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004758825 -0.001131702 0.004882716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001998130 -0.000558564 -0.000622549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001136418 -0.001307291 -0.001323059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673645 0.001398413 0.000310419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001840351 -0.000843790 0.000591240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001378409 0.001251102 0.001447696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005309531 -0.002572127 0.002016818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002390261 0.002581342 -0.001074747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600328 -0.003770746 0.001535636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005041628 0.000053113 -0.000255062</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.152520063</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023785815</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">-1660.57390781687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391851897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010702100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391431204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004206930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391854502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004232984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391875121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391877968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391878614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391878677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57391878681</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">-1660.57391878680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1660.57391879</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">1.654072783636e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.762763237338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.520708838409e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679682.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243854 IEndB=      243854 NGot=   939524096 MDV=   250017487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017487 LenY=   249943062</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-88.139710 -88.089665 -18.781621 -18.767563 -18.766069 -14.131801 -10.007146 -9.947489 -9.944481 -9.943174 -9.933006 -9.927567 -9.926651 -9.925290 -9.922571 -9.919813 -9.908793 -9.899949 -9.896791 -9.891783 -9.889668 -7.737907 -7.691077 -5.761461 -5.755273 -5.748497 -5.713519 -5.708705 -5.701979 -1.021664 -0.963377 -0.880262 -0.798248 -0.780216 -0.732938 -0.730782 -0.716377 -0.693845 -0.690363 -0.655738 -0.643835 -0.627731 -0.576150 -0.569258 -0.561917 -0.549236 -0.539094 -0.518535 -0.502118 -0.467485 -0.454110 -0.443830 -0.432302 -0.430859 -0.420535 -0.415080 -0.408661 -0.395851 -0.390764 -0.386823 -0.384853 -0.375601 -0.371192 -0.370043 -0.355645 -0.355382 -0.348392 -0.341876 -0.339765 -0.336458 -0.332236 -0.325650 -0.321767 -0.313625 -0.311997 -0.308093 -0.307603 -0.300964 -0.295000 -0.284963 -0.268685 -0.244215 -0.240154 -0.220929 -0.219456 -0.216731 -0.213954 -0.193539 -0.112484 -0.089728 -0.052772 -0.032550 -0.004061 0.000260 0.019370 0.027856 0.056469 0.066822 0.081767 0.092969 0.097208 0.105278 0.105456 0.108650 0.111640 0.117673 0.118322 0.128364 0.136013 0.141544 0.144747 0.154397 0.157697 0.163274 0.166502 0.168047 0.170340 0.172145 0.172541 0.179998 0.181770 0.191081 0.193346 0.194568 0.197016 0.203467 0.206946 0.211929 0.219013 0.229636 0.237854 0.252795 0.254379 0.258005 0.263393 0.267420 0.272345 0.276717 0.278218 0.281242 0.285360 0.287395 0.300032 0.307638 0.308165 0.314935 0.316543 0.325681 0.328699 0.337093 0.345055 0.346301 0.355785 0.358953 0.366874 0.372862 0.377986 0.383897 0.391108 0.395097 0.401096 0.411519 0.412646 0.417462 0.427789 0.429950 0.449401 0.454046 0.460695 0.481050 0.485369 0.494795 0.506979 0.514524 0.519899 0.543337 0.555872 0.569791 0.581435 0.594389 0.609442 0.621870 0.624747 0.645247 0.659059 0.674507 0.680897 0.693843 0.703640 0.742315 0.748349 0.750358 0.765347 0.784444 0.789891 0.812888 0.819057 0.834758 0.842607 0.864043 0.881114 0.893535 0.903195 0.916973 0.925193 0.932737 0.941651 0.950760 0.962803 0.982493 0.991959 1.018192 1.023059 1.030109 1.035493 1.052053 1.062297 1.065749 1.071555 1.078638 1.089032 1.092857 1.105125 1.112229 1.119018 1.132156 1.168826 1.170070 1.183300 1.202606 1.216714 1.224249 1.239149 1.253887 1.272980 1.295803 1.352040 1.399853 1.465135 1.471023 1.517599 1.669192 1.706178 5.115901 5.132242 5.136806 5.160777 5.193053 5.287828 7.401369 7.472129 22.274562 22.468879 22.491679 22.511373 22.526224 22.561124 22.586129 22.593903 22.610165 22.625861 22.646313 22.658881 22.662826 22.703577 22.773305 31.404174 41.417482 41.517960 41.534751 191.641126 191.727149</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">121.096380 121.095968 29.118419 29.120584 29.116952 22.049164 15.955867 15.954581 15.956921 15.956920 15.953955 15.958039 15.954483 15.954818 15.954439 15.954266 15.958001 15.957785 15.957468 15.957728 15.957646 18.396655 18.392178 17.456267 17.465677 17.475397 17.453088 17.460576 17.470584 2.443683 2.644728 2.676994 1.558852 1.919702 1.796119 1.407129 1.718182 1.615928 1.557853 1.897663 1.454538 2.164739 1.635825 1.555383 1.798928 1.352027 1.626185 1.504966 1.398130 1.229285 1.294144 1.620989 1.543627 1.529094 1.476334 1.273041 1.276004 1.157416 1.217234 2.012311 1.248786 1.135040 1.206825 1.239289 1.262401 1.456300 1.437332 1.435943 1.531996 1.496535 1.331723 1.371888 1.579430 1.436199 1.442127 1.210591 1.223542 1.230222 1.095312 1.716223 1.844243 1.158978 1.980786 2.312553 2.350956 2.331569 2.018999 2.082764 2.483475 2.091127 1.414158 2.578537 1.896375 1.994022 2.364340 2.527427 1.837342 1.179561 1.261164 1.164295 1.729999 1.050369 1.606513 1.255192 1.303123 1.248447 1.055904 1.226473 1.357830 1.258204 1.376406 1.348772 1.309156 1.190264 0.995241 1.166773 1.187692 1.286331 1.382594 1.240043 1.119656 1.246283 1.283734 1.345446 1.311851 1.336342 1.449847 1.233693 1.398773 1.665497 1.655682 1.385140 1.401374 1.340984 1.404460 1.321089 1.349431 1.402427 1.632952 1.279714 1.631373 1.747165 1.427006 1.486979 1.676390 1.412456 1.477362 1.305902 1.402969 1.520098 1.890063 1.577478 1.673351 1.789840 1.636525 1.806686 2.101337 1.914557 1.687688 2.001877 1.818717 2.449973 2.507651 1.960821 2.389179 2.229654 2.635290 1.988233 1.997586 2.166596 2.044260 2.431543 2.283782 2.011401 2.381990 2.258170 2.588334 2.455629 2.177390 2.430027 3.271845 2.535181 2.700929 2.678883 2.003311 2.543003 2.436936 2.554095 2.635495 2.663569 2.613379 2.484511 2.495215 2.466103 2.505192 2.564003 2.584582 2.533357 2.518849 2.822661 2.806877 3.041916 2.986172 2.908165 3.072144 2.880969 3.109476 2.959445 2.929726 2.955500 3.079558 2.968972 2.873140 2.931483 2.936876 2.777960 2.711666 2.795034 2.585138 2.757136 2.645234 2.766489 2.781105 2.668521 2.718528 2.764432 2.844674 2.814362 2.838870 2.915387 2.701310 2.729969 2.664321 2.726860 3.007094 2.759344 2.814184 2.800232 2.983849 3.772526 4.539405 5.132035 5.148163 13.854062 13.847886 13.843174 13.879101 13.865271 13.870062 29.729286 29.777003 57.409759 57.409116 57.409825 57.408321 57.413566 57.407352 57.402278 57.397914 57.399393 57.380163 57.375427 57.378114 57.388611 57.397472 57.382644 80.068570 105.853853 105.843660 105.844239 495.225485 495.295185</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.654072783636D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16011.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 04:08:30 2018</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O N 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.939045 0.185577 -0.427501 -0.624948 -0.126247 -0.056259 -0.338309 -0.336465 -0.360001 -0.361748 -0.692807 -0.694767 -0.202569 -0.254800 -0.172621 0.431431 -0.375721 -0.318024 -0.287778 -0.626477 -0.634487 0.198717 0.251684 0.203423 0.225403 0.222723 0.192907 0.220826 0.193585 0.221446 0.222182 0.210660 0.225207 0.212935 0.211582 0.286492 0.254377 0.269250 0.265309 0.264708 0.290810 0.237148 0.229377 0.224725</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-14.13180 -10.00715 -9.94749 -9.94448 -9.94317 -9.93301 -9.92757 -9.92665 -9.92529 -9.92257 -9.91981 -9.90879 -9.89995 -9.89679 -9.89178 -9.88967 -7.73791 -7.69108 -5.76146 -5.75527 -5.74850 -5.71352 -5.70870 -5.70198 -1.02166 -0.96338 -0.88026 -0.79825 -0.78022 -0.73294 -0.73078 -0.71638 -0.69385 -0.69036 -0.65574 -0.64384 -0.62773 -0.57615 -0.56926 -0.56192 -0.54924 -0.53909 -0.51854 -0.50212 -0.46748 -0.45411 -0.44383 -0.43230 -0.43086 -0.42053 -0.41508 -0.40866 -0.39585 -0.39076 -0.38682 -0.38485 -0.37560 -0.37119 -0.37004 -0.35564 -0.35538 -0.34839 -0.34188 -0.33977 -0.33646 -0.33224 -0.32565 -0.32177 -0.31362 -0.31200 -0.30809 -0.30760 -0.30096 -0.29500 -0.28496 -0.26869 -0.24422 -0.24015 -0.22093 -0.21946 -0.21673 -0.21395 -0.19354</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.11248 -0.08973 -0.05277 -0.03255 -0.00406 0.00026 0.01937 0.02786 0.05647 0.06682 0.08177 0.09297 0.09721 0.10528 0.10546 0.10865 0.11164 0.11767 0.11832 0.12836 0.13601 0.14154 0.14475 0.15440 0.15770 0.16327 0.16650 0.16805 0.17034 0.17214 0.17254 0.18000 0.18177 0.19108 0.19335 0.19457 0.19702 0.20347 0.20695 0.21193 0.21901 0.22964 0.23785 0.25279 0.25438 0.25800 0.26339 0.26742 0.27235 0.27672 0.27822 0.28124 0.28536 0.28740 0.30003 0.30764 0.30817 0.31493 0.31654 0.32568 0.32870 0.33709 0.34506 0.34630 0.35579 0.35895 0.36687 0.37286 0.37799 0.38390 0.39111 0.39510 0.40110 0.41152 0.41265 0.41746 0.42779 0.42995 0.44940 0.45405 0.46070 0.48105 0.48537 0.49479 0.50698 0.51452 0.51990 0.54334 0.55587 0.56979 0.58143 0.59439 0.60944 0.62187 0.62475 0.64525 0.65906 0.67451 0.68090 0.69384 0.70364 0.74231 0.74835 0.75036 0.76535 0.78444 0.78989 0.81289 0.81906 0.83476 0.84261 0.86404 0.88111 0.89353 0.90320 0.91697 0.92519 0.93274 0.94165 0.95076 0.96280 0.98249 0.99196 1.01819 1.02306 1.03011 1.03549 1.05205 1.06230 1.06575 1.07156 1.07864 1.08903 1.09286 1.10512 1.11223 1.11902 1.13216 1.16883 1.17007 1.18330 1.20261 1.21671 1.22425 1.23915 1.25389 1.27298 1.29580 1.35204 1.39985 1.46514 1.47102 1.51760 1.66919 1.70618 5.11590 5.13224 5.13681 5.16078 5.19305 5.28783 7.40137 7.47213 22.27456 22.46888 22.49168 22.51137 22.52622 22.56112 22.58613 22.59390 22.61017 22.62586 22.64631 22.65888 22.66283 22.70358 22.77330 31.40417 41.41748 41.51796 41.53475 191.64113 191.72715</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</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">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  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="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|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|43  H  1S|2S|44  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">0.74117 1.22714 0.98028 1.00494 1.12713 0.83106 1.78715 1.80147 1.80241 0.21204 0.21003 0.21047 0.55860 0.74154 0.74634 0.22018 0.61949 0.70135 0.74107 1.22731 0.97834 1.00742 1.07807 0.86051 1.79158 1.79964 1.80365 0.21190 0.21090 0.21047 0.61112 0.71140 0.76040 0.40784 0.66236 0.79827 1.13277 0.85888 0.98534 0.96493 1.03467 1.06703 1.17753 0.29971 0.32645 0.41589 1.13287 0.85894 0.97867 1.01192 0.96775 1.13948 1.12989 0.38527 0.48188 0.46375 1.13254 0.85914 0.97611 0.86479 1.26616 1.05071 1.05018 0.40450 0.24526 0.34416 1.15968 0.83057 0.87471 0.69866 0.94643 0.95799 0.98385 0.08094 0.13952 0.23958 1.17439 0.81410 0.74336 0.61619 0.96106 0.84721 0.81136 0.19393 0.08537 0.08526 1.17436 0.81414 0.74304 0.61595 0.76946 0.94222 0.91425 0.06985 0.13597 0.12967 1.17426 0.81431 0.72457 0.61392 0.89715 0.85504 0.91768 0.15579 0.07100 0.14560 1.17426 0.81426 0.72398 0.61993 0.88787 0.89325 0.88873 0.09561 0.14384 0.13811 1.17424 0.81436 0.72219 0.70200 0.92200 0.89423 0.88796 0.22557 0.17826 0.16696 1.17425 0.81438 0.72330 0.69104 0.86972 0.91781 0.91573 0.14375 0.21907 0.21608 1.17448 0.81392 0.75011 0.64602 0.88704 0.87916 0.79340 0.03441 0.06999 0.18647 1.17436 0.81403 0.75142 0.53395 0.94968 0.87047 0.80088 0.15603 -0.01335 0.14178 1.17436 0.81408 0.75088 0.53719 0.89467 0.91220 0.81152 -0.06158 0.19455 0.20887 1.17436 0.81392 0.75452 0.43097 0.89572 0.88717 0.82418 -0.16725 -0.15276 0.11197 1.17441 0.81398 0.75580 0.56015 0.89997 0.91358 0.78775 0.04876 0.20252 0.20872 1.17440 0.81399 0.75503 0.56196 0.93917 0.88027 0.78526 0.15820 0.06164 0.17179 1.17467 0.81377 0.77703 0.62173 0.87048 0.82734 0.75518 0.12511 0.12864 0.17689 1.17437 0.81423 0.72433 0.76200 0.91839 0.85544 0.85358 0.20967 0.17937 0.10596 1.17426 0.81442 0.72740 0.66071 0.93565 0.92375 0.84563 0.23467 0.21611 0.09050 0.50976 0.26178 0.51067 0.22638 0.51196 0.23616 0.51016 0.27770 0.50886 0.23742 0.51601 0.27540 0.51091 0.25900 0.51039 0.26100 0.51013 0.26497 0.50995 0.27038 0.51019 0.27998 0.51043 0.26148 0.51046 0.27725 0.51056 0.28296 0.50879 0.21703 0.51300 0.23877 0.51020 0.21404 0.51250 0.23610 0.51029 0.23820 0.50438 0.20721 0.50852 0.24027 0.50918 0.26681 0.50838 0.27416</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O N 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.477203 0.127762 -0.263200 -0.550431 -0.193566 0.088064 -0.332237 -0.308915 -0.369320 -0.379848 -0.687794 -0.685128 -0.235012 -0.179258 -0.236739 0.427209 -0.365645 -0.301720 -0.270837 -0.597359 -0.623095 0.228462 0.262954 0.251880 0.212142 0.253718 0.208593 0.230087 0.228604 0.224906 0.219663 0.209828 0.228095 0.212283 0.206478 0.274180 0.248230 0.275757 0.251405 0.251510 0.288413 0.251203 0.224012 0.217464</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04959755e+00 -3.70125696e-01 5.98814607e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6678 -0.9408 1.5220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2123</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.8820 -144.1658 -141.9327</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3740 -0.8648 2.2568</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.1115 -10.1723 -7.9392 5.3740 -0.8648 2.2568</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.4771 237.0438 113.9584 -76.3178 64.5443 74.8080 -47.0107 71.1831 18.1150 13.2310</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10272.8416 -3782.0887 -2175.3145 -1703.3293 -818.6034 -2123.7973 -950.7516 -1099.3266 -962.3311 -2254.4710 -2139.4394 -935.6316 -188.0353 -342.5444 -679.9763</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">-1660.5739188</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.338E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.768E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.465443,-7.5628425,-5.9026005,3.9954051,-0.642933,1.6778487</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23N1O3S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0495976 -0.3701257 0.5988146</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="-0.61818745"
                        y3="-1.86513989"
                        z3="-2.36761739">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000110478 -0.000024663 -0.000070679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004106 -0.000018481 -0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000117511 -0.000082789 0.000012842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000122141 0.000034125 0.000056398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011602 -0.000056815 -0.000008118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037255 0.000084785 0.000014354</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
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                  <bond atomRefs2="a21 a43" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23NO3S2)]</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>
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                      id="zmat"
                      spinMultiplicity="1">
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                  <atom elementType="H"
                        id="a27"
                        x3="-4.53793"
                        y3="-0.46088"
                        z3="0.67715"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.30088"
                        y3="-3.49615"
                        z3="-2.76304"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3341"
                        y3="-4.75582"
                        z3="-1.51314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.84517"
                        y3="1.75104"
                        z3="1.63869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.14524"
                        y3="1.21184"
                        z3="1.73327"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.38543"
                        y3="0.4453"
                        z3="2.7664"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.23475"
                        y3="-5.07894"
                        z3="-3.15453"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.85351"
                        y3="-3.44378"
                        z3="-2.79905"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.89432"
                        y3="-4.71199"
                        z3="-1.53791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.70823"
                        y3="0.7345"
                        z3="-0.97284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.22976"
                        y3="-2.35093"
                        z3="-1.82389"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.08073"
                        y3="2.08362"
                        z3="0.2246"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.98786"
                        y3="-1.0209"
                        z3="-0.66431"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.24229"
                        y3="2.2267"
                        z3="1.27304"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.6727"
                        y3="3.11096"
                        z3="1.36575"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.03959"
                        y3="1.84247"
                        z3="3.44418"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.57389"
                        y3="0.9186"
                        z3="3.38506"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.59703"
                        y3="2.68056"
                        z3="3.70325"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <formula concise="C15H23NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2953999999998</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/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,16,13,19,5,4,2,1;11,12,9,10,7,8,6,3/E:(3,4)(5,6);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1;8.1/rA:44SSO1O1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/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-1870.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=000229827-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">32 32 16 16 16 14 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 0 0 0 2 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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">0.000346 0.000081 0.098171 0.025745</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">-2.871076e-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">1927.4076395273</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">620</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="-0.618187"
                                 y3="-1.86514"
                                 z3="-2.367617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.401174"
                                 y3="0.824164"
                                 z3="0.563358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.643046"
                                 y3="-3.282635"
                                 z3="-0.322681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.083384"
                                 y3="-1.141761"
                                 z3="-1.868758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.35909"
                                 y3="2.558545"
                                 z3="1.141435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.613036"
                                 y3="-2.401669"
                                 z3="-0.297835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.569781"
                                 y3="-1.404575"
                                 z3="0.832039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.963832"
                                 y3="-2.79513"
                                 z3="-0.833624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.470001"
                                 y3="-0.171032"
                                 z3="0.649868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.884568"
                                 y3="-3.88469"
                                 z3="-1.90962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.195572"
                                 y3="0.866378"
                                 z3="1.761138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.29751"
                                 y3="-4.300287"
                                 z3="-2.373928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.655686"
                                 y3="-0.878616"
                                 z3="-1.463644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.320732"
                                 y3="0.368719"
                                 z3="-0.887529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.977955"
                                 y3="-1.377878"
                                 z3="-1.387991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.648357"
                                 y3="0.627457"
                                 z3="-0.139194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.312188"
                                 y3="1.112552"
                                 z3="-0.225311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.968529"
                                 y3="-0.625245"
                                 z3="-0.728501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.64634"
                                 y3="1.473704"
                                 z3="0.573375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.198793"
                                 y3="2.17721"
                                 z3="1.625156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.095413"
                                 y3="1.879338"
                                 z3="3.126902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.84558"
                                 y3="-1.963225"
                                 z3="1.752099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.510519"
                                 y3="-1.11416"
                                 z3="0.917417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.431016"
                                 y3="-1.88008"
                                 z3="-1.231597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.560563"
                                 y3="-3.147793"
                                 z3="0.036361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.269061"
                                 y3="0.266758"
                                 z3="-0.343995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.537932"
                                 y3="-0.460884"
                                 z3="0.677151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.300882"
                                 y3="-3.49615"
                                 z3="-2.76304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.334095"
                                 y3="-4.755818"
                                 z3="-1.51314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.845173"
                                 y3="1.751037"
                                 z3="1.638686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.145242"
                                 y3="1.211838"
                                 z3="1.733271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.385426"
                                 y3="0.445295"
                                 z3="2.766403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.234746"
                                 y3="-5.078936"
                                 z3="-3.154532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.853512"
                                 y3="-3.443783"
                                 z3="-2.799053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.894316"
                                 y3="-4.711988"
                                 z3="-1.537906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.708227"
                                 y3="0.734495"
                                 z3="-0.97284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.229756"
                                 y3="-2.350932"
                                 z3="-1.823892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.080731"
                                 y3="2.083623"
                                 z3="0.2246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.98786"
                                 y3="-1.020902"
                                 z3="-0.664309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.24229"
                                 y3="2.226696"
                                 z3="1.273039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.672699"
                                 y3="3.110964"
                                 z3="1.365751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.039592"
                                 y3="1.842472"
                                 z3="3.444179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.573892"
                                 y3="0.918603"
                                 z3="3.385059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.597035"
                                 y3="2.68056"
                                 z3="3.703251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2953999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,16,13,19,5,4,2,1;11,12,9,10,7,8,6,3/E:(3,4)(5,6);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1;8.1/rA:44SSO1O1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 7.214962 0.000000 2.690983 8.201945 0.000000 1.708490 8.111637 2.677236 0.000000 6.906603 2.740868 7.828434 7.236992 0.000000 2.924258 8.681890 1.310572 2.082234 7.895664 0.000000 3.776061 8.281038 2.391511 2.756802 7.138176 1.507542 0.000000 3.796229 10.136774 2.425855 2.709468 9.283743 1.505500 2.579041 0.000000 4.484201 8.927242 3.737070 3.034551 7.370801 2.570656 1.537924 3.054588 0.000000 3.867504 10.701118 2.811631 3.281706 10.163405 2.532587 3.923816 1.533359 4.529249 0.000000 5.581283 8.679891 4.895605 4.294849 6.797871 3.906258 2.532206 4.552983 1.544814 6.043329 0.000000 5.275040 12.220863 4.312579 4.534544 11.590430 3.888613 5.109195 2.533127 5.434508 1.544250 6.943439 0.000000 1.847471 5.433954 3.516429 2.781343 5.090079 3.789900 3.993799 5.040823 4.689232 5.463450 5.317557 6.926543 0.000000 2.839429 5.303149 4.184240 3.004020 4.259537 4.077963 3.802177 5.326381 4.126085 6.068007 4.430293 7.454773 1.414195 0.000000 2.817276 4.513887 4.227840 4.096506 4.878622 4.828435 5.060746 6.133576 5.940503 6.397295 6.459031 7.902211 1.415409 2.459157 0.000000 4.674315 2.847854 5.808496 5.339560 2.423686 6.073140 5.683433 7.477792 6.220491 8.134678 6.149785 9.613194 2.827218 2.458615 2.455667 0.000000 4.145175 4.174323 5.297222 4.394628 2.854592 5.269003 4.745904 6.593664 5.028206 7.403756 4.932188 8.809284 2.434998 1.405278 2.827952 1.424107 0.000000 4.133833 3.112467 5.337887 5.204690 3.712912 5.873246 5.806507 7.264784 6.600067 7.680102 6.813177 9.194605 2.440056 2.832681 1.408056 1.420935 2.452877 0.000000 6.163076 1.871215 7.169608 6.755324 1.257809 7.413320 6.855039 8.838400 7.304335 9.570383 6.970752 11.046177 4.315885 3.796696 3.842133 1.489919 2.493310 2.561229 0.000000 8.874348 1.895876 9.751842 9.582143 2.905738 10.114957 9.505057 11.577941 9.997550 12.284765 9.486352 13.788242 7.043067 6.643480 6.287542 4.256790 5.332601 4.881399 2.848891 0.000000 9.448983 2.857817 9.921156 10.048700 3.448313 10.290429 9.546521 11.778150 10.091425 12.577384 9.445306 14.079971 7.633482 7.193370 6.924390 4.910884 5.891055 5.560078 3.561320 1.534489 0.000000 4.684331 8.785875 2.737087 3.790297 7.701769 2.109156 1.111155 2.937434 2.194714 4.263767 2.851180 5.338344 4.876089 4.736151 5.785265 6.361758 5.536930 6.461225 7.439549 9.947864 9.828364 0.000000 3.485925 7.187069 2.501538 2.844593 6.103445 2.085680 1.101665 3.451166 2.191037 4.615635 2.733825 5.943539 3.227596 2.968205 4.189738 4.630972 3.772499 4.796869 5.780017 8.412342 8.467175 1.788853 0.000000 3.978496 10.354070 3.250548 2.542138 9.274612 2.109270 2.819378 1.101798 2.717408 2.185585 4.245682 2.813029 5.189539 5.268262 6.430519 7.589375 6.553842 7.522033 8.930256 11.730962 11.997310 3.379787 3.705968 0.000000 4.792352 10.737335 2.942618 3.713497 9.823665 2.112167 2.763173 1.112355 3.229059 2.187882 4.577295 2.771430 5.882893 6.086581 6.921965 8.139525 7.260042 7.977186 9.433975 12.109652 12.180859 2.699653 3.770238 1.797664 0.000000 3.958177 8.735386 3.904173 2.390535 7.168764 2.748273 2.159954 3.177672 1.104446 4.479347 2.190098 5.393805 4.239002 3.632140 5.596957 5.931938 4.660182 6.312768 7.079623 9.857365 10.116369 3.089623 2.567210 2.597478 3.670396 0.000000 5.158192 10.022481 4.164410 3.601396 8.467318 2.902149 2.188187 2.839144 1.106903 4.340589 2.176829 4.962566 5.633043 5.171371 6.896555 7.313936 6.124871 7.638706 8.410452 11.096644 11.160015 2.505314 3.106401 2.380938 2.762355 1.783882 0.000000 3.164397 10.269168 2.957932 2.797354 9.811192 2.783569 4.223007 2.157215 4.767909 1.104526 6.285772 2.187366 4.918775 5.618794 5.851834 7.699490 6.997186 7.189364 9.170333 11.903239 12.323865 4.789952 4.735508 2.496839 3.089465 4.473507 4.751636 0.000000 4.057377 10.571328 2.539115 3.840853 10.263791 2.745708 4.161114 2.168550 5.071226 1.104120 6.507624 2.191680 5.563587 6.325348 6.296349 8.164381 7.595013 7.576303 9.585769 12.198022 12.428633 4.324235 4.742859 3.090691 2.547729 5.157267 4.969211 1.774857 0.000000 6.288135 9.354697 5.833882 4.875894 7.266411 4.744812 3.497884 5.176295 2.193824 6.659838 1.104354 7.404652 6.066074 5.064319 7.270468 6.825630 5.520917 7.594526 7.571959 10.053012 10.052189 3.848089 3.765660 4.665485 5.203630 2.542836 2.509394 6.870547 7.248060 0.000000 5.349483 7.646397 4.967839 4.303239 5.697505 4.171529 2.799655 5.094312 2.200245 6.501577 1.106034 7.562367 4.736609 3.696007 5.783568 5.179403 3.974887 5.965388 5.912390 8.400390 8.384280 3.251439 2.545340 4.855426 5.264946 2.543851 3.104570 6.611919 6.896773 1.785902 0.000000 6.273267 9.066493 5.145463 5.069396 7.252230 4.253392 2.798046 4.878022 2.206067 6.392426 1.106306 7.252559 5.998052 5.205064 7.024870 6.699419 5.609203 7.330290 7.437253 9.806081 9.595454 2.668560 3.060380 4.741796 4.663085 3.117690 2.552333 6.790941 6.735629 1.785518 1.786899 0.000000 5.679818 12.719752 4.913897 5.204387 12.273568 4.711883 6.041168 3.495369 6.455641 2.190664 7.979273 1.104344 7.429602 8.104294 8.297081 10.188155 9.475083 9.644413 11.649381 14.360463 14.705322 6.284170 6.794857 3.817897 3.790202 6.351337 6.041006 2.529488 2.532005 8.458982 8.544559 8.306298 0.000000 5.485151 12.497565 4.887373 4.514268 11.680215 4.224071 5.303403 2.802597 5.318560 2.205047 6.814505 1.106105 7.122714 7.504025 8.221371 9.794469 8.873082 9.489982 11.216155 14.015250 14.360688 5.652671 6.172591 2.631650 3.130319 5.145368 4.765756 2.553421 3.118088 7.121314 7.481179 7.224312 1.784086 0.000000 6.052314 12.753524 4.646840 5.232512 12.069177 4.200256 5.254346 2.810183 5.593205 2.204922 7.020333 1.106620 7.589650 8.053781 8.550521 10.170709 9.358519 9.793193 11.564792 14.272677 14.455435 5.260667 6.179859 3.202308 2.589193 5.753720 4.981781 3.115303 2.560716 7.487350 7.736140 7.170716 1.784142 1.788994 0.000000 2.951544 6.300216 4.175395 2.492802 4.933598 3.730878 3.361338 4.803811 3.328747 5.683623 3.698502 6.955113 2.168703 1.095366 3.442389 3.460214 2.187191 3.927738 4.679686 7.519171 8.025464 4.389905 2.763018 4.556546 5.561577 2.678077 4.337977 5.274944 6.109881 4.206407 3.100952 4.607925 7.684083 6.875101 7.541816 0.000000 2.939798 5.083118 4.256795 4.479652 5.845641 5.077801 5.566428 6.287963 6.584731 6.304341 7.255185 7.795015 2.185221 3.452195 1.095558 3.447352 3.923406 2.173399 4.730903 6.939255 7.572902 6.220696 4.799379 6.703611 7.085475 6.267327 7.458492 5.725511 6.069307 8.106809 6.669884 7.773028 8.058002 8.214894 8.465041 4.344640 0.000000 5.019825 4.513006 6.042781 4.979646 2.501411 5.833926 5.085543 7.097160 5.096419 8.051699 4.704190 9.390879 3.435941 2.180671 3.922684 2.170303 1.094975 3.436590 2.660074 5.307059 5.797596 5.841759 4.173774 6.943400 7.695930 4.748156 6.184553 7.697947 8.323964 5.135639 3.666470 5.393648 10.129464 9.369014 9.896365 2.540547 5.018153 0.000000 4.982937 2.628477 6.077767 6.190744 4.058140 6.753714 6.737130 8.148985 7.620304 8.469191 7.813214 9.994762 3.429660 3.927939 2.165841 2.187945 3.450154 1.095309 2.805629 4.511961 5.217897 7.309097 5.722126 8.481596 8.836863 7.377233 8.648830 7.978552 8.263240 8.622287 6.953306 8.263466 10.379080 10.357610 10.585116 5.022932 2.490892 4.345070 0.000000 9.580428 2.420837 10.575833 10.401230 3.899575 11.000766 10.471740 12.459291 10.995027 13.087602 10.537441 14.599605 7.779187 7.485192 6.912833 5.065194 6.217112 5.514051 3.739971 1.102416 2.207440 10.933895 9.375471 12.625565 13.027734 10.814095 12.097595 12.656989 12.976063 11.103683 9.453439 10.878965 15.121246 14.840360 15.120091 8.395318 7.461311 6.251760 4.989141 0.000000 8.847310 2.438650 9.861493 9.418309 2.389199 10.090096 9.413470 11.514423 9.740275 12.288555 9.156458 13.757083 7.006614 6.421895 6.433034 4.192769 5.053631 5.065342 2.722978 1.102707 2.190261 9.922587 8.345735 11.564679 12.068926 9.537705 10.839246 11.883856 12.300269 9.618409 8.053692 9.545535 14.369404 13.898339 14.262736 7.199502 7.201388 4.841882 4.902259 1.803924 0.000000 8.918174 3.076820 9.225704 9.373886 2.939299 9.517254 8.675779 10.994025 9.180171 11.878728 8.461874 13.358126 7.121073 6.572920 6.564613 4.476028 5.281239 5.271640 3.212267 2.182806 1.103078 8.917533 7.617752 11.198781 11.343674 9.266437 10.231855 11.687342 11.757171 9.066819 7.412607 8.566937 14.036057 13.622854 13.686945 7.333150 7.296053 5.108466 5.117101 3.116626 2.515901 0.000000 9.621253 3.057153 9.945643 10.334221 4.249495 10.439711 9.773527 11.942894 10.466535 12.668253 9.903650 14.189184 7.859076 7.593378 7.012736 5.283460 6.384193 5.683615 4.096860 2.195917 1.103902 9.984886 8.693623 12.257820 12.317688 10.545827 11.519912 12.441878 12.424154 10.597154 8.879059 9.989733 14.770940 14.550396 14.539441 8.488488 7.529578 6.443647 5.181373 2.572643 3.113872 1.791956 0.000000 10.467963 3.838648 10.939230 11.000323 4.130627 11.254472 10.438520 12.731784 10.899538 13.582004 10.146833 15.071315 8.640843 8.112450 7.982955 5.879768 6.769184 6.613231 4.467575 2.174957 1.107140 10.702089 9.375137 12.913949 13.111360 10.933732 11.958823 13.339169 13.458744 10.684856 9.081045 10.272469 15.723549 15.323304 15.432218 8.889311 8.656694 6.548813 6.291597 2.555049 2.550206 1.787495 1.790607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23NO3S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.88404"
                                 y3="-1.735195"
                                 z3="-0.700746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.217341"
                                 y3="-0.988909"
                                 z3="0.333238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.887538"
                                 y3="-0.634341"
                                 z3="1.540349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.735601"
                                 y3="-0.312622"
                                 z3="-1.11314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.310516"
                                 y3="1.315884"
                                 z3="-0.840624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.354198"
                                 y3="0.319308"
                                 z3="0.771986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.620974"
                                 y3="1.63504"
                                 z3="0.834533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.829268"
                                 y3="0.352868"
                                 z3="0.472701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.926954"
                                 y3="2.609009"
                                 z3="-0.315672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.481828"
                                 y3="-1.033413"
                                 z3="0.532547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.979332"
                                 y3="3.827654"
                                 z3="-0.257625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.003314"
                                 y3="-0.934014"
                                 z3="0.287783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.135655"
                                 y3="-1.149143"
                                 z3="-0.587419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.240275"
                                 y3="0.096665"
                                 z3="-1.141121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.824711"
                                 y3="-1.983726"
                                 z3="0.032701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.561937"
                                 y3="-0.315025"
                                 z3="-0.444567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.580904"
                                 y3="0.510859"
                                 z3="-1.063899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.167648"
                                 y3="-1.566127"
                                 z3="0.101633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.963866"
                                 y3="0.187876"
                                 z3="-0.405288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.743662"
                                 y3="0.129506"
                                 z3="0.215605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.888811"
                                 y3="1.051183"
                                 z3="1.43384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.877153"
                                 y3="2.088818"
                                 z3="1.815921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.552611"
                                 y3="1.366949"
                                 z3="0.854418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.944486"
                                 y3="0.800944"
                                 z3="-0.527255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.290182"
                                 y3="1.034352"
                                 z3="1.221348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.805195"
                                 y3="2.071559"
                                 z3="-1.272815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.975499"
                                 y3="2.959387"
                                 z3="-0.260696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.01308"
                                 y3="-1.677496"
                                 z3="-0.232575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.275632"
                                 y3="-1.49654"
                                 z3="1.513403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.20028"
                                 y3="4.533667"
                                 z3="-1.077579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.922684"
                                 y3="3.515865"
                                 z3="-0.355585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.081575"
                                 y3="4.37716"
                                 z3="0.697101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.467129"
                                 y3="-1.935596"
                                 z3="0.323605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.227444"
                                 y3="-0.496284"
                                 z3="-0.702988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.497536"
                                 y3="-0.308784"
                                 z3="1.055533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.523082"
                                 y3="0.715193"
                                 z3="-1.625411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.526415"
                                 y3="-2.941844"
                                 z3="0.472333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.89949"
                                 y3="1.468192"
                                 z3="-1.489326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.90483"
                                 y3="-2.211424"
                                 z3="0.591383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.590588"
                                 y3="-0.567902"
                                 z3="0.107618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.618353"
                                 y3="0.711039"
                                 z3="-0.712877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.028092"
                                 y3="1.737167"
                                 z3="1.507125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.960809"
                                 y3="0.475761"
                                 z3="2.373151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.805589"
                                 y3="1.663681"
                                 z3="1.333215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                        </bondArray>
                        <formula concise="C15H23NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2953999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,16,13,19,5,4,2,1;11,12,9,10,7,8,6,3/E:(3,4)(5,6);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1;8.1/rA:44SSO1O1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5608125 0.0933443 0.0856145</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= 16290 NPrTT= 79909 LenC2= 12894 LenP2D= 38380.</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= 272 RedAO= T EigKep= 7.72D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 252 253 253 253 253 MxSgAt= 44 MxSgA2= 44.</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">-1659.93748253901</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1659.35844167514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.579040863870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1659.78479037592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.426348700777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1659.10847419055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.676316185371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.49472702929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.386252838740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.41067994447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084047084822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.28380242992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126877514548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.55995501051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276152580589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.56821369716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008258686654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57339919024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005185493083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57374506964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345879393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57376138747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016317835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382197475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060587278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57374429895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000077675796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57381734984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073050888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382455438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007204541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382458343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382467774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382467961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382467974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382467992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1660.57382467985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1660.57382468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.654073489510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.762764626465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.520709672748e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680134.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244306 IEndB=      244306 NGot=   939524096 MDV=   250017035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017035 LenY=   249942610</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523380 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=699448926.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.04D+03 2.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 9.54D+02 5.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.60D+00 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.96D-04 2.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.64D-08 2.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 5.85D-12 3.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.36D-15 4.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 622 with 135 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 260.20 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">411.748 -3.245 212.681 -0.992 -9.013 156.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">653.244 -32.097 468.240 -25.556 -40.274 399.057</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">PT3902.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 04:25:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-88.13967 -88.08966 -18.78160 -18.76754 -18.76607 -14.13178 -10.00714 -9.94747 -9.94448 -9.94317 -9.93300 -9.92756 -9.92665 -9.92528 -9.92256 -9.91981 -9.90880 -9.89995 -9.89680 -9.89178 -9.88966 -7.73788 -7.69107 -5.76143 -5.75524 -5.74846 -5.71352 -5.70870 -5.70197 -1.02165 -0.96338 -0.88025 -0.79824 -0.78021 -0.73293 -0.73078 -0.71637 -0.69385 -0.69036 -0.65573 -0.64384 -0.62772 -0.57615 -0.56926 -0.56191 -0.54924 -0.53909 -0.51853 -0.50211 -0.46748 -0.45411 -0.44383 -0.43229 -0.43086 -0.42053 -0.41508 -0.40866 -0.39585 -0.39077 -0.38682 -0.38485 -0.37560 -0.37119 -0.37004 -0.35564 -0.35538 -0.34838 -0.34187 -0.33976 -0.33646 -0.33223 -0.32565 -0.32176 -0.31362 -0.31199 -0.30809 -0.30760 -0.30096 -0.29500 -0.28496 -0.26868 -0.24422 -0.24015 -0.22092 -0.21946 -0.21672 -0.21395 -0.19353</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.11248 -0.08973 -0.05277 -0.03253 -0.00406 0.00026 0.01939 0.02786 0.05647 0.06682 0.08177 0.09297 0.09721 0.10528 0.10546 0.10866 0.11164 0.11768 0.11832 0.12837 0.13602 0.14154 0.14475 0.15440 0.15770 0.16328 0.16650 0.16805 0.17035 0.17215 0.17255 0.18001 0.18178 0.19108 0.19335 0.19457 0.19702 0.20347 0.20695 0.21194 0.21902 0.22964 0.23786 0.25282 0.25436 0.25802 0.26340 0.26743 0.27236 0.27673 0.27824 0.28126 0.28536 0.28741 0.30005 0.30766 0.30818 0.31496 0.31655 0.32570 0.32870 0.33710 0.34506 0.34630 0.35583 0.35902 0.36690 0.37287 0.37799 0.38393 0.39110 0.39510 0.40114 0.41153 0.41266 0.41749 0.42782 0.42996 0.44941 0.45404 0.46074 0.48105 0.48539 0.49480 0.50700 0.51455 0.51991 0.54334 0.55589 0.56983 0.58143 0.59440 0.60946 0.62189 0.62476 0.64530 0.65901 0.67457 0.68092 0.69385 0.70364 0.74234 0.74835 0.75038 0.76537 0.78446 0.78992 0.81293 0.81907 0.83479 0.84263 0.86405 0.88112 0.89354 0.90321 0.91699 0.92520 0.93274 0.94165 0.95078 0.96280 0.98249 0.99197 1.01817 1.02307 1.03012 1.03546 1.05206 1.06229 1.06574 1.07155 1.07864 1.08903 1.09285 1.10513 1.11223 1.11902 1.13216 1.16883 1.17006 1.18331 1.20261 1.21671 1.22425 1.23915 1.25390 1.27299 1.29581 1.35204 1.39986 1.46514 1.47102 1.51764 1.66920 1.70620 5.11591 5.13226 5.13678 5.16079 5.19308 5.28781 7.40138 7.47213 22.27457 22.46888 22.49169 22.51138 22.52622 22.56113 22.58614 22.59390 22.61017 22.62587 22.64631 22.65888 22.66283 22.70358 22.77331 31.40420 41.41750 41.51798 41.53475 191.64115 191.72716</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S S O O O N 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.477062 0.127627 -0.263270 -0.550514 -0.193608 0.088198 -0.332100 -0.308991 -0.369399 -0.379837 -0.687842 -0.685146 -0.234570 -0.179589 -0.236734 0.427253 -0.365643 -0.301797 -0.270644 -0.597237 -0.623064 0.228447 0.262896 0.251898 0.212130 0.253736 0.208603 0.230082 0.228597 0.224914 0.219672 0.209848 0.228101 0.212297 0.206484 0.274238 0.248257 0.275726 0.251436 0.251478 0.288370 0.251184 0.223998 0.217454</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S S O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.477062 0.127627 -0.263270 -0.550514 -0.193608 0.088198 0.159243 0.155037 0.092940 0.078843 -0.033408 -0.038263 -0.234570 0.094649 0.011522 0.427253 -0.089918 -0.050360 -0.270644 -0.057389 0.069571</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.28786818e-01 6.93022635e-01 5.04140094e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.11748047e+02 -3.24526399e+00 2.12681082e+02 -9.91708995e-01 -9.01281812e+00 1.56180558e+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">-7.6322 -6.5077 -3.5745 -0.0005 0.0012 0.0021 12.7845 17.6946 21.3283</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                  <atom elementType="O"
                        id="a5"
                        x3="3.35909"
                        y3="2.558545"
                        z3="1.141435"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.613036"
                        y3="-2.401669"
                        z3="-0.297835"/>
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                        id="a7"
                        x3="-2.569781"
                        y3="-1.404575"
                        z3="0.832039"/>
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                        id="a8"
                        x3="-3.963832"
                        y3="-2.79513"
                        z3="-0.833624"/>
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                        id="a9"
                        x3="-3.470001"
                        y3="-0.171032"
                        z3="0.649868"/>
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                        id="a10"
                        x3="-3.884568"
                        y3="-3.88469"
                        z3="-1.90962"/>
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                        id="a11"
                        x3="-3.195572"
                        y3="0.866378"
                        z3="1.761138"/>
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                        id="a12"
                        x3="-5.29751"
                        y3="-4.300287"
                        z3="-2.373928"/>
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                        id="a13"
                        x3="0.655686"
                        y3="-0.878616"
                        z3="-1.463644"/>
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                        id="a14"
                        x3="0.320732"
                        y3="0.368719"
                        z3="-0.887529"/>
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                        id="a15"
                        x3="1.977955"
                        y3="-1.377878"
                        z3="-1.387991"/>
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                        id="a16"
                        x3="2.648357"
                        y3="0.627457"
                        z3="-0.139194"/>
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                        id="a17"
                        x3="1.312188"
                        y3="1.112552"
                        z3="-0.225311"/>
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                        id="a18"
                        x3="2.968529"
                        y3="-0.625245"
                        z3="-0.728501"/>
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                        id="a19"
                        x3="3.64634"
                        y3="1.473704"
                        z3="0.573375"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.198793"
                        y3="2.17721"
                        z3="1.625156"/>
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                        id="a21"
                        x3="6.095413"
                        y3="1.879338"
                        z3="3.126902"/>
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                        id="a22"
                        x3="-2.84558"
                        y3="-1.963225"
                        z3="1.752099"/>
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                        id="a23"
                        x3="-1.510519"
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                        x3="-4.431016"
                        y3="-1.88008"
                        z3="-1.231597"/>
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                        id="a25"
                        x3="-4.560563"
                        y3="-3.147793"
                        z3="0.036361"/>
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                        id="a26"
                        x3="-3.269061"
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                        z3="-0.343995"/>
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                        id="a27"
                        x3="-4.537932"
                        y3="-0.460884"
                        z3="0.677151"/>
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                        id="a28"
                        x3="-3.300882"
                        y3="-3.49615"
                        z3="-2.76304"/>
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                        id="a29"
                        x3="-3.334095"
                        y3="-4.755818"
                        z3="-1.51314"/>
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                        id="a30"
                        x3="-3.845173"
                        y3="1.751037"
                        z3="1.638686"/>
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                        id="a31"
                        x3="-2.145242"
                        y3="1.211838"
                        z3="1.733271"/>
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                        id="a32"
                        x3="-3.385426"
                        y3="0.445295"
                        z3="2.766403"/>
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                        id="a33"
                        x3="-5.234746"
                        y3="-5.078936"
                        z3="-3.154532"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.853512"
                        y3="-3.443783"
                        z3="-2.799053"/>
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                        id="a35"
                        x3="-5.894316"
                        y3="-4.711988"
                        z3="-1.537906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.708227"
                        y3="0.734495"
                        z3="-0.97284"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.229756"
                        y3="-2.350932"
                        z3="-1.823892"/>
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                        id="a38"
                        x3="1.080731"
                        y3="2.083623"
                        z3="0.2246"/>
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                        id="a39"
                        x3="3.98786"
                        y3="-1.020902"
                        z3="-0.664309"/>
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                        id="a40"
                        x3="7.24229"
                        y3="2.226696"
                        z3="1.273039"/>
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                        id="a41"
                        x3="5.672699"
                        y3="3.110964"
                        z3="1.365751"/>
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                        id="a42"
                        x3="5.039592"
                        y3="1.842472"
                        z3="3.444179"/>
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                        id="a43"
                        x3="6.573892"
                        y3="0.918603"
                        z3="3.385059"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.597035"
                        y3="2.68056"
                        z3="3.703251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2953999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H9O2S2.C6H14NO/c1-2-12-9(10)7-3-5-8(13-11)6-4-7;1-3-5-7(8)6-4-2/h3-6H,2H2,1H3;3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,20,17,18,14,15,16,13,19,5,4,2,1;11,12,9,10,7,8,6,3/E:(3,4)(5,6);(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1;8.1/rA:44SSO1O1O1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s3;s6;s6;s7;s8;s9;s10;s1;s13;s13;;s14s16;s15s16;s2s5s16;s2;s20;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s17;s18;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
