<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.71039"
                        y3="-0.02315"
                        z3="-0.01645"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-7.37365"
                        y3="-1.15011"
                        z3="-0.1796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.4034"
                        y3="0.18276"
                        z3="-0.02498"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-7.65131"
                        y3="-1.64392"
                        z3="-1.50548"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-7.6237"
                        y3="-1.97326"
                        z3="0.97212"/>
                  <atom elementType="C"
                        id="a6"
                        x3="6.9045"
                        y3="-0.44585"
                        z3="-0.04162"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.76693"
                        y3="0.57734"
                        z3="0.07598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.27867"
                        y3="0.2317"
                        z3="0.04642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.39301"
                        y3="-0.10563"
                        z3="-0.01298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="9.41587"
                        y3="-0.79184"
                        z3="-0.07094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.26963"
                        y3="0.91728"
                        z3="0.10474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="10.79175"
                        y3="-0.1164"
                        z3="0.01692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.89663"
                        y3="0.59855"
                        z3="0.04897"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.45585"
                        y3="1.29326"
                        z3="0.13517"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.04437"
                        y3="1.61821"
                        z3="0.16371"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.37448"
                        y3="0.92366"
                        z3="0.07796"/>
                  <atom elementType="C"
                        id="a17"
                        x3="11.92716"
                        y3="-1.13092"
                        z3="-0.09939"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.98992"
                        y3="0.72686"
                        z3="-1.17044"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.00654"
                        y3="0.4599"
                        z3="1.24432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.85542"
                        y3="-0.37099"
                        z3="-0.08252"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.2246"
                        y3="0.0839"
                        z3="-1.24793"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.24124"
                        y3="-0.18318"
                        z3="1.16248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.81818"
                        y3="-0.99797"
                        z3="-0.99765"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.8098"
                        y3="-1.20876"
                        z3="0.75545"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.86284"
                        y3="1.33875"
                        z3="-0.72201"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.85423"
                        y3="1.12747"
                        z3="1.03278"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.37499"
                        y3="0.99353"
                        z3="-0.75109"/>
                  <atom elementType="H"
                        id="a28"
                        x3="8.36647"
                        y3="0.78298"
                        z3="1.00248"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.30616"
                        y3="-0.87184"
                        z3="0.78552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.31474"
                        y3="-0.66028"
                        z3="-0.97135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="9.33034"
                        y3="-1.34441"
                        z3="-1.02635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.32177"
                        y3="-1.55481"
                        z3="0.7256"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.32264"
                        y3="1.6707"
                        z3="-0.70131"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.31378"
                        y3="1.45739"
                        z3="1.0673"/>
                  <atom elementType="H"
                        id="a35"
                        x3="10.88015"
                        y3="0.43476"
                        z3="0.97357"/>
                  <atom elementType="H"
                        id="a36"
                        x3="10.88874"
                        y3="0.64552"
                        z3="-0.78112"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.99644"
                        y3="-0.16381"
                        z3="0.85103"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.98988"
                        y3="0.0414"
                        z3="-0.90773"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.57968"
                        y3="1.82627"
                        z3="1.09487"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.58528"
                        y3="2.03499"
                        z3="-0.67325"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.95831"
                        y3="2.18041"
                        z3="1.11681"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.95238"
                        y3="2.38434"
                        z3="-0.63409"/>
                  <atom elementType="H"
                        id="a43"
                        x3="11.89213"
                        y3="-1.66866"
                        z3="-1.05371"/>
                  <atom elementType="H"
                        id="a44"
                        x3="11.8831"
                        y3="-1.87978"
                        z3="0.69962"/>
                  <atom elementType="H"
                        id="a45"
                        x3="12.90482"
                        y3="-0.64033"
                        z3="-0.03527"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.50136"
                        y3="1.07451"
                        z3="-2.07986"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.53153"
                        y3="0.5998"
                        z3="2.21461"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.6979"
                        y3="-0.07066"
                        z3="-2.22501"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.72746"
                        y3="-0.54709"
                        z3="2.07571"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.30868"
                        y3="0.06363"
                        z3="-0.34053"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 O 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.31009999999975</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/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/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-6915.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=000202129.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">000202129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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="50">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 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 2 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">11 14 3 4 5 20 50 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 17 35 36 14 15 37 38 39 40 16 41 42 18 19 43 44 45 21 46 22 47 21 22 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8249 1.8248 1.6914 1.4418 1.4376 1.7092 0.9661 1.5345 1.5347 1.1074 1.1074 1.5369 1.1071 1.1071 1.5345 1.1071 1.1071 1.5239 1.1101 1.1101 1.5352 1.107 1.107 1.1046 1.1046 1.5271 1.1076 1.1076 1.5229 1.5395 1.1111 1.111 1.1047 1.1047 1.503 1.1099 1.1099 1.4057 1.4053 1.096 1.096 1.0957 1.3942 1.0893 1.3945 1.0893 1.4011 1.4009 1.0966 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 3 3 3 4 4 5 2 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 17 17 35 14 14 14 15 15 37 1 1 1 13 13 39 13 13 13 16 16 41 15 15 18 12 12 12 43 43 44 16 16 21 16 16 22 2 2 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 2 2 2 2 2 3 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 4 5 20 5 20 20 50 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 18 19 19 43 44 45 44 45 45 21 46 46 22 47 47 21 22 22 20 48 48 20 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">102.13 103.6929 105.7887 100.1592 120.4726 112.2965 111.716 116.3247 111.4084 109.9272 109.9259 109.8429 109.8431 105.7379 111.221 109.8228 109.8218 109.9584 109.958 105.9224 111.3904 109.9008 109.9008 109.8418 109.8415 105.8147 110.8699 109.5747 109.575 110.4927 110.4945 105.7024 111.4898 109.9808 109.9804 109.7694 109.7692 105.6884 106.1891 110.1226 110.1201 111.475 111.4731 107.4852 111.6971 109.8696 109.8696 109.6965 109.6965 105.8434 110.8383 110.6055 110.6122 109.4924 109.4952 105.6629 106.0677 110.0707 110.0601 111.642 111.6483 107.3756 110.4533 109.9788 109.9877 110.5905 110.5683 105.1402 120.1869 120.2106 119.6013 111.6249 111.6252 111.1923 107.3542 107.4068 107.4059 120.1086 120.0262 119.8649 120.1113 120.0494 119.8391 120.0449 120.0669 119.8879 120.1468 119.7833 120.0687 120.142 119.7796 120.0773</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">14 14 14 11 11 11 4 5 20 3 3 4 4 5 5 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 41 41 42 42 15 15 19 19 15 15 18 18 16 16 46 46 16 16 47 47 2 2 22 22 2 2 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">11 11 11 14 14 14 3 3 3 20 20 20 20 20 20 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">9 33 34 13 39 40 50 50 50 21 22 21 22 21 22 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 17 35 36 17 35 36 17 35 36 43 44 45 43 44 45 43 44 45 1 39 40 1 39 40 1 39 40 16 41 42 16 41 42 16 41 42 18 19 18 19 18 19 21 46 21 46 22 47 22 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-179.9734 -59.1518 59.2087 -179.8297 -58.9092 59.2481 43.8469 -83.8379 159.9748 -90.4028 89.4386 19.0725 -161.0861 157.9488 -22.2098 179.989 58.0376 -58.0607 57.9866 -63.9649 179.9368 -58.0092 -179.9606 63.9411 179.9887 -58.0406 58.0183 -57.9601 64.0106 -179.9305 57.939 179.9097 -64.0314 179.9965 57.773 -57.7775 -58.1308 179.6456 64.0951 58.1254 -64.0981 -179.6486 -179.9973 58.0017 -57.9968 57.9978 -64.0032 179.9983 -57.9926 -179.9936 64.0079 179.9897 60.0443 -60.0689 -58.3234 -178.2688 61.618 58.3012 -61.6442 178.2426 -179.9993 58.0293 -58.0281 -57.8763 -179.8477 64.0949 57.8783 -64.0931 179.8495 60.0991 -60.0541 -179.977 -177.83 62.0168 -57.9061 -61.9717 177.8751 57.9522 -179.9142 60.1853 -60.023 58.4479 -61.4526 178.3391 -58.2682 -178.1687 61.623 -179.9858 -57.6437 57.694 -57.6969 64.6453 179.9829 57.715 -179.9428 -64.6052 -89.4186 90.195 148.5988 -31.7877 32.5603 -147.8262 -179.9171 0.2372 0.467 -179.3786 179.9413 -0.2166 -0.4429 179.3992 -0.1329 -179.7376 179.713 0.1083 0.0847 179.7151 -179.7577 -0.1273 179.614 -0.7824 -0.2277 179.3759 -179.5898 0.7809 0.2518 -179.3775</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">278</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 94072 LenC2= 12230 LenP2D= 36751.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 7.18D-04 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 278</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="144">0.00119 0.00236 0.00242 0.00268 0.00294 0.00301 0.00305 0.00310 0.00368 0.00408 0.00415 0.00461 0.00671 0.00828 0.01617 0.01893 0.02042 0.02079 0.02090 0.02116 0.02127 0.02131 0.02242 0.03414 0.03420 0.03443 0.03481 0.03519 0.03625 0.03881 0.04243 0.04769 0.04773 0.04776 0.04797 0.04818 0.04849 0.04867 0.05070 0.05140 0.05441 0.05482 0.05564 0.05616 0.05668 0.08192 0.08293 0.08360 0.08397 0.08411 0.08423 0.08438 0.09240 0.10758 0.10775 0.11156 0.11964 0.12165 0.12224 0.12250 0.12272 0.12277 0.12288 0.12303 0.12799 0.13634 0.13723 0.14412 0.15782 0.15913 0.15976 0.15992 0.16000 0.16012 0.16022 0.16136 0.16515 0.19120 0.21717 0.21869 0.21903 0.21909 0.21914 0.21922 0.21963 0.22010 0.22055 0.22211 0.22832 0.23161 0.23411 0.24254 0.24345 0.24980 0.25046 0.26242 0.26630 0.27798 0.28638 0.28913 0.28966 0.29014 0.29124 0.29618 0.30030 0.30176 0.31515 0.32456 0.32503 0.32559 0.32604 0.32612 0.32621 0.32735 0.32856 0.32861 0.32884 0.32889 0.32908 0.32910 0.32916 0.32918 0.32930 0.33139 0.33171 0.33173 0.33221 0.33762 0.34050 0.34068 0.34135 0.34343 0.34691 0.34891 0.35231 0.41379 0.41866 0.45011 0.45063 0.45761 0.47691 0.54021 0.64886 0.98645</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.89533229D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092534 0.00000044</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000025 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="268">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 R45 R46 R47 R48 R49 R50 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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
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                     </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">0.000095 0.000009 0.004196 0.000925</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.682173e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 2 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">11 14 3 4 5 20 50 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 17 35 36 14 15 37 38 39 40 16 41 42 18 19 43 44 45 21 46 22 47 21 22 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8978 1.8944 1.8607 1.6184 1.6185 1.8689 1.0016 1.5457 1.5455 1.11 1.1099 1.5478 1.11 1.1101 1.5454 1.1103 1.1104 1.538 1.1081 1.1083 1.546 1.1103 1.1103 1.1053 1.1054 1.544 1.1093 1.1093 1.5378 1.5578 1.1072 1.1068 1.1057 1.1056 1.5195 1.1072 1.1071 1.4201 1.4203 1.1065 1.1065 1.1056 1.4113 1.096 1.4111 1.096 1.4034 1.4036 1.0944 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">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 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 3 3 3 4 4 5 2 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 17 17 35 14 14 14 15 15 37 1 1 1 13 13 39 13 13 13 16 16 41 15 15 18 12 12 12 43 43 44 16 16 21 16 16 22 2 2 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 2 2 2 2 2 3 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">14 4 5 20 5 20 20 50 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 17 35 36 35 36 36 15 37 38 37 38 38 13 39 40 39 40 40 16 41 42 41 42 42 18 19 19 43 44 45 44 45 45 21 46 46 22 47 47 21 22 22 20 48 48 20 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">98.8619 108.2985 108.3439 96.0278 120.5087 110.4389 110.381 107.322 113.2235 109.2888 109.2734 109.2718 109.2806 106.2663 112.7758 109.2679 109.2445 109.4554 109.4796 106.417 113.2864 109.2887 109.2924 109.2536 109.2407 106.2366 112.2094 109.5029 109.4005 109.4003 109.4679 106.7062 113.3171 109.3585 109.3456 109.1859 109.1842 106.2027 109.8159 108.0077 107.9519 111.0187 110.9537 108.9943 112.9634 109.1359 109.1423 109.5659 109.573 106.2364 111.7195 109.7231 109.7167 109.3393 109.4972 106.7153 109.4932 108.2234 108.149 111.0225 110.9898 108.8758 111.7781 108.7422 108.8651 110.1312 110.0963 107.099 120.5821 120.5056 118.8665 110.9712 110.9599 111.5741 107.5712 107.7948 107.7978 121.2188 119.5603 119.2202 121.2065 119.5685 119.2242 118.0541 118.0225 123.9183 117.3875 121.8757 120.7328 117.4014 121.8898 120.7047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">14 14 14 11 11 11 4 5 20 3 3 4 4 5 5 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 14 14 14 37 37 37 38 38 38 13 13 41 41 42 42 15 15 19 19 15 15 18 18 16 16 46 46 16 16 47 47 2 2 22 22 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">11 11 11 14 14 14 3 3 3 20 20 20 20 20 20 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">9 33 34 13 39 40 50 50 50 21 22 21 22 21 22 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 17 35 36 17 35 36 17 35 36 43 44 45 43 44 45 43 44 45 1 39 40 1 39 40 1 39 40 16 41 42 16 41 42 16 41 42 18 19 18 19 18 19 21 46 21 46 22 47 22 47 20 48 20 48 20 49 20 49 18 48 18 48 19 49 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">177.5372 -61.2634 56.4516 177.2896 -61.5668 56.2312 66.2697 -66.0278 -179.8535 -90.01 90.778 22.0931 -157.1188 157.8522 -21.3598 179.6498 57.6818 -58.368 57.5985 -64.3695 179.5807 -58.2986 179.7334 63.6836 179.7098 -58.2193 57.6528 -58.2294 63.8415 179.7137 57.6623 179.7331 -64.3947 179.3329 57.6494 -58.9692 -58.8049 179.5116 62.8931 57.4834 -64.2002 179.1813 179.9058 57.8501 -58.0503 57.8153 -64.2403 179.8593 -58.0084 179.9359 64.0356 179.1083 59.7362 -61.6298 -59.1495 -178.5216 60.1124 57.4489 -61.9232 176.7108 179.8989 57.7575 -57.9461 -57.9493 179.9094 64.2058 57.7649 -64.3764 179.92 59.7961 -59.7443 -179.9722 -178.3041 62.1556 -58.0723 -62.1171 178.3425 58.1146 178.2079 58.773 -62.4698 56.7754 -62.6595 176.0978 -60.1642 -179.5991 59.1581 179.573 -58.6283 57.7344 -58.7728 63.0259 179.3886 57.8185 179.6172 -64.0201 -90.68 86.8308 148.3244 -34.1648 30.4474 -152.0418 177.8643 -2.4276 0.3132 -179.9787 -177.893 2.4513 -0.34 -179.9957 -0.2054 -179.4815 -179.9145 0.8095 0.2571 179.5185 179.914 -0.8246 -179.0359 0.2489 0.1258 179.4106 179.0106 -0.26 -0.1513</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.710394"
                                 y3="-0.023153"
                                 z3="-0.01645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.373653"
                                 y3="-1.150106"
                                 z3="-0.179601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.403396"
                                 y3="0.182764"
                                 z3="-0.024976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.651314"
                                 y3="-1.643923"
                                 z3="-1.50548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.623699"
                                 y3="-1.973255"
                                 z3="0.972122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="6.904496"
                                 y3="-0.445845"
                                 z3="-0.041617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.766934"
                                 y3="0.577337"
                                 z3="0.07598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="8.278668"
                                 y3="0.231704"
                                 z3="0.046417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.393005"
                                 y3="-0.105634"
                                 z3="-0.012981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="9.41587"
                                 y3="-0.791836"
                                 z3="-0.070941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.269629"
                                 y3="0.917283"
                                 z3="0.104741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="10.791754"
                                 y3="-0.116404"
                                 z3="0.016915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.896625"
                                 y3="0.598552"
                                 z3="0.048974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.455851"
                                 y3="1.293263"
                                 z3="0.135171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.044369"
                                 y3="1.618211"
                                 z3="0.163705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.374477"
                                 y3="0.923657"
                                 z3="0.077961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="11.92716"
                                 y3="-1.130922"
                                 z3="-0.099385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.989917"
                                 y3="0.726858"
                                 z3="-1.170437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.006541"
                                 y3="0.459898"
                                 z3="1.244317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.855422"
                                 y3="-0.370993"
                                 z3="-0.082524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.224602"
                                 y3="0.083897"
                                 z3="-1.247925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.241243"
                                 y3="-0.183184"
                                 z3="1.162478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.818183"
                                 y3="-0.997974"
                                 z3="-0.99765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.809796"
                                 y3="-1.208755"
                                 z3="0.755445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.86284"
                                 y3="1.33875"
                                 z3="-0.722009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.854234"
                                 y3="1.127474"
                                 z3="1.032781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.374994"
                                 y3="0.993526"
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="8.366466"
                                 y3="0.782984"
                                 z3="1.002479">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.306158"
                                 y3="-0.871843"
                                 z3="0.785522">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.31474"
                                 y3="-0.660275"
                                 z3="-0.971346">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="9.330344"
                                 y3="-1.344409"
                                 z3="-1.026345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.321765"
                                 y3="-1.554809"
                                 z3="0.725598">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.322636"
                                 y3="1.6707"
                                 z3="-0.701313">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.31378"
                                 y3="1.457387"
                                 z3="1.067305">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="10.880152"
                                 y3="0.434763"
                                 z3="0.973569">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="10.888735"
                                 y3="0.645515"
                                 z3="-0.781117">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.996438"
                                 y3="-0.163812"
                                 z3="0.85103">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.989882"
                                 y3="0.041396"
                                 z3="-0.907732">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.579682"
                                 y3="1.826269"
                                 z3="1.094871">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.585284"
                                 y3="2.034988"
                                 z3="-0.673248">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.95831"
                                 y3="2.180412"
                                 z3="1.116809">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.952382"
                                 y3="2.384341"
                                 z3="-0.63409">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="11.892134"
                                 y3="-1.668664"
                                 z3="-1.053707">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="11.883098"
                                 y3="-1.879779"
                                 z3="0.699616">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="12.90482"
                                 y3="-0.640334"
                                 z3="-0.035265">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.501363"
                                 y3="1.074505"
                                 z3="-2.079858">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.531531"
                                 y3="0.599799"
                                 z3="2.214611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.697898"
                                 y3="-0.070657"
                                 z3="-2.225007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.72746"
                                 y3="-0.547094"
                                 z3="2.075707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.308679"
                                 y3="0.063625"
                                 z3="-0.340529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.31009999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1004731 0.0351927 0.0348399</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.4622 3.3016 13.1606 -18.3204 2.6705 -1.4872</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.9401 44.6479 17.2497 56.7288 174.0679 -24.9428 1.1460 24.6500 2.6177 9.2221</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-38014.8010 -1022.7004 -565.6371 -1322.7891 239.4376 -377.2265 -25.3723 -153.0361 -36.3506 -7032.4323 -6497.2568 -277.2200 -87.4494 -31.7336 -187.6992</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.682105"
                                 y3="-0.443649"
                                 z3="-0.025306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.737087"
                                 y3="-0.923939"
                                 z3="-0.241727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.685874"
                                 y3="0.651075"
                                 z3="0.043216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.014119"
                                 y3="-1.416746"
                                 z3="-1.758128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.010061"
                                 y3="-1.916131"
                                 z3="1.007491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.071491"
                                 y3="-0.509632"
                                 z3="-0.01426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.836899"
                                 y3="0.420068"
                                 z3="0.013369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="8.412828"
                                 y3="0.257929"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.31009999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.793150 18.269921 2.404950 2.405072 0.000000 7.271724 2.815973 3.518642 3.150654 4.108652 12.602225 11.349743 13.910753 10.042820 15.172636 8.820764 16.479947 4.630159 6.064943 3.857070 2.467008 17.740827 1.411323 2.837537 1.403449 0.000000 7.218162 2.815650 3.527073 4.106948 3.145820 12.563287 11.338819 13.897285 10.001927 15.135005 8.811495 16.464039 4.603381 6.048461 3.856282 2.466852 17.703929 2.837271 1.411099 1.403608 2.477545 0.000000 5.464779 14.781030 15.844870 15.066553 15.178835 1.109964 2.180562 2.180121 2.799977 2.812640 4.234754 4.254232 8.228570 7.009051 9.548790 10.767548 5.277612 11.361987 11.484636 13.127948 12.559037 12.671617 0.000000 5.474785 14.813065 15.847623 15.273937 15.060698 1.109924 2.180333 2.180207 2.805244 2.808325 4.231140 4.252409 8.229161 6.988905 9.524928 10.761489 5.272953 11.550693 11.297987 13.147333 12.744860 12.513345 1.775981 0.000000 4.550860 13.780120 14.599080 14.149147 14.335732 2.180301 1.109978 2.807399 2.184500 4.251872 2.796992 5.279867 6.969789 5.539612 8.032088 9.411588 6.684724 10.032946 10.257279 12.007165 11.351803 11.553076 2.537350 3.095513 0.000000 4.556100 13.808038 14.596525 14.363347 14.203457 2.180057 1.110058 2.812443 2.184873 4.252058 2.786947 5.283585 6.964902 5.509410 7.999266 9.399508 6.684970 10.241207 10.042023 12.022320 11.551609 11.373028 3.095540 2.532129 1.777849 0.000000 6.963814 16.310279 17.166702 16.659417 16.815614 2.180598 2.812005 1.110310 4.251148 2.180044 5.265054 2.810106 9.510774 8.087898 10.598015 11.977038 4.249832 12.604822 12.780013 14.553972 13.912056 14.073018 2.533763 3.095877 2.581128 3.141673 0.000000 6.968508 16.335868 17.165041 16.844055 16.706027 2.180678 2.807641 1.110352 4.251963 2.179908 5.257723 2.811431 9.507162 8.065765 10.571603 11.967126 4.249572 12.770872 12.608366 14.567664 14.076052 13.926821 3.095902 2.537714 3.126262 2.581830 1.776255 0.000000 2.977521 12.247949 13.281884 12.750612 12.502041 2.803538 2.183700 4.249881 1.108077 5.273669 2.173806 6.685246 5.708646 4.570242 7.052866 8.230285 7.810065 9.051998 8.738415 10.581033 10.220903 9.940659 3.118446 2.575340 3.099165 2.543432 4.785435 4.449137 0.000000 2.962771 12.209380 13.275434 12.502476 12.646508 2.812416 2.182538 4.251519 1.108295 5.282606 2.174841 6.688995 5.704659 4.594481 7.077961 8.233536 7.819018 8.805397 8.975714 10.555576 9.985438 10.137967 2.579231 3.142559 2.532808 3.098693 4.439700 4.787632 1.778260 0.000000 8.022725 17.361418 18.423405 17.640851 17.731889 2.811128 4.255071 2.181377 5.275490 1.110275 6.672863 2.179658 10.785190 9.516838 12.071321 13.325279 2.802653 13.932524 14.026223 15.709026 15.140255 15.227716 2.585263 3.130429 4.449900 4.788992 2.537303 3.096415 5.448432 5.164486 0.000000 8.028220 17.386984 18.423144 17.816869 17.629712 2.812483 4.252874 2.181194 5.277477 1.110254 6.668020 2.179620 10.783217 9.499029 12.049107 13.317514 2.801167 14.084052 13.871313 15.723108 15.292340 15.094135 3.139803 2.582065 4.786862 4.442207 3.096359 2.535537 5.157380 5.468013 1.775754 0.000000 2.473899 11.246332 12.011619 11.643755 11.871401 4.267367 2.824080 5.298314 2.192404 6.707120 1.105320 7.843629 4.447738 3.020628 5.455575 6.832104 9.220302 7.442569 7.746381 9.452388 8.778367 9.040640 4.461939 4.796710 2.605025 3.142479 5.186132 5.471688 3.100725 2.539517 6.836743 7.056375 0.000000 2.473172 11.270922 12.004080 11.894652 11.696137 4.269416 2.838179 5.310658 2.191647 6.710320 1.105406 7.854124 4.437912 2.972606 5.412174 6.814782 9.223920 7.722724 7.451724 9.464639 9.033330 8.799644 4.801290 4.445460 3.181370 2.610110 5.504606 5.191727 2.525679 3.100592 7.063663 6.823402 1.799723 0.000000 9.467983 18.875525 19.734640 19.349000 19.225850 4.250538 5.277105 2.807572 6.684428 2.178319 7.798869 1.109346 12.063941 10.632482 13.145793 14.537623 2.182179 15.316495 15.176870 17.121361 16.616414 16.486102 4.785718 4.444342 5.452138 5.161265 3.129178 2.579448 6.811194 7.038855 3.093429 2.533893 7.958046 7.771022 0.000000 9.464618 18.853310 19.736391 19.188397 19.320723 4.250637 5.280412 2.809139 6.684104 2.178383 7.804570 1.109320 12.067197 10.650003 13.167822 14.546306 2.182252 15.178921 15.319980 17.109846 16.478115 16.609821 4.442512 4.784174 5.160856 5.464153 2.579738 3.133895 7.034982 6.806915 2.532848 3.093431 7.765850 7.984385 1.774655 0.000000 2.950583 6.699534 7.648763 7.410191 7.039917 8.259493 7.071993 9.612992 5.704747 10.829660 4.592583 12.172134 1.107222 2.177170 2.189802 2.783047 13.398516 3.808493 3.131427 4.983688 4.827788 4.306707 8.390326 8.219449 7.369299 7.167472 9.834120 9.685190 5.648027 5.894557 10.932212 10.799895 4.994887 4.679360 12.226370 12.344673 0.000000 2.981968 6.688104 7.651607 7.049183 7.370236 8.269282 7.057557 9.601953 5.717360 10.837888 4.574416 12.163766 1.106785 2.176762 2.191524 2.777830 13.405935 3.180441 3.754921 4.973378 4.338705 4.781284 8.229081 8.434571 7.119630 7.350384 9.647190 9.819444 5.952904 5.656964 10.810470 10.965761 4.624428 4.969795 12.332917 12.196531 1.776467 0.000000 2.474146 8.769318 9.372847 9.515684 9.246146 6.867001 5.458362 7.990602 4.455771 9.373669 3.026139 10.547449 2.192552 1.105657 2.813516 4.228059 11.907968 5.279676 4.844852 6.931905 6.578881 6.230566 7.235962 6.977031 5.646393 5.306369 8.122363 7.887326 4.629121 5.002506 9.650465 9.454368 3.310839 2.700014 10.466271 10.645338 2.547705 3.102813 0.000000 2.473050 8.767733 9.392732 9.237448 9.506017 6.848766 5.414544 7.952757 4.438818 9.354880 2.972636 10.513576 2.192082 1.105582 2.842678 4.242868 11.889056 4.856773 5.288073 6.934497 6.236409 6.582047 7.011136 7.199709 5.292081 5.536410 7.871037 8.034237 4.965427 4.677119 9.478523 9.615184 2.694411 3.169957 10.571742 10.449451 3.102106 2.524212 1.798812 0.000000 4.527611 6.658276 6.983549 7.573434 7.238894 9.422155 8.012045 10.555220 6.953092 11.943696 5.522205 13.114172 2.181977 2.782873 1.107154 2.166227 14.481997 3.408609 2.710209 4.817498 4.596418 4.098200 9.725630 9.523398 8.117589 7.870110 10.637479 10.447585 7.094242 7.355074 12.187988 12.023485 5.629633 5.272159 13.024514 13.178180 2.529148 3.096359 2.578322 3.177055 0.000000 4.547462 6.657017 6.994304 7.230720 7.572015 9.426574 7.993849 10.539554 6.960054 11.946571 5.501993 13.100702 2.183521 2.777630 1.107069 2.165719 14.484015 2.694585 3.419753 4.816403 4.087575 4.604039 9.583509 9.706866 7.884570 8.030753 10.458108 10.565892 7.337718 7.163720 12.074961 12.169168 5.296174 5.525396 13.118346 13.032865 3.096363 2.539796 3.121763 2.605401 1.781056 0.000000 10.625033 19.974670 21.034420 20.249205 20.325524 5.316035 6.723434 4.283919 7.852961 2.842852 9.221078 2.198021 13.383294 12.086987 14.645301 15.922152 1.106505 16.537485 16.612374 18.322461 17.752985 17.823745 5.201503 5.491946 6.847190 7.073469 4.473788 4.814349 7.970095 7.780704 2.616258 3.162998 9.351687 9.520987 3.108455 2.548284 13.522066 13.423836 12.164720 12.023803 14.721868 14.627351 0.000000 10.627410 19.995103 21.032130 20.401715 20.234132 5.315353 6.720268 4.282408 7.852617 2.842266 9.215640 2.197865 13.379720 12.070864 14.624784 15.913557 1.106490 16.663997 16.479053 18.332633 17.881574 17.707158 5.498657 5.196087 7.070169 6.840255 4.813212 4.470716 7.771401 7.984991 3.164565 2.614023 9.512320 9.341131 2.548263 3.108391 13.412846 13.547992 12.006798 12.130318 14.583059 14.703464 1.785470 0.000000 11.484367 20.913737 21.870322 21.281822 21.263976 6.098457 7.360371 4.781170 8.665972 3.540035 9.920755 2.204947 14.178946 12.797742 15.344767 16.694210 1.105607 17.388964 17.364787 19.203830 18.656417 18.633616 6.267180 6.263670 7.462970 7.464941 4.938652 4.938855 8.782413 8.788564 3.819347 3.818033 10.038201 10.045906 2.530815 2.531178 14.334608 14.331718 12.742093 12.714031 15.311725 15.303487 1.787305 1.787328 0.000000 5.962883 4.984514 5.489707 5.138776 6.213247 11.062390 9.750116 12.281663 8.563265 13.596223 7.274807 14.832434 3.490279 4.636066 2.757171 2.180235 16.140282 1.095951 3.439649 3.401423 2.168658 3.933221 11.011919 11.348698 9.607241 9.987181 12.168323 12.469460 8.929710 8.491626 13.559282 13.831150 7.037674 7.554900 14.984731 14.735934 4.154206 3.083589 5.287087 4.502606 3.731100 2.486275 16.147629 16.375769 17.011175 0.000000 5.847807 4.984054 5.499236 6.211308 5.133041 10.984603 9.728050 12.255116 8.479091 13.522619 7.255375 14.801620 3.427970 4.598569 2.755947 2.180535 16.069217 3.439689 1.095972 3.401575 3.933506 2.168518 11.236038 10.887497 10.019610 9.621215 12.489073 12.172222 8.356444 8.803119 13.730162 13.443912 7.598209 7.054858 14.730307 14.993331 2.984777 4.073248 4.486742 5.296319 2.515248 3.749862 16.283937 16.039977 16.967467 4.346470 0.000000 7.984904 2.928704 3.576634 2.703271 4.418639 13.239788 12.007666 14.543001 10.709673 15.789936 9.517636 17.094212 5.455377 6.843319 4.747374 3.467395 18.343402 2.195598 3.931611 2.176473 1.094351 3.460175 13.127771 13.433424 11.945265 12.275103 14.490749 14.764345 10.946999 10.566969 15.699790 15.953899 9.394716 9.810226 17.279513 17.046781 5.734855 5.006683 7.444927 6.903544 5.557462 4.809598 18.305484 18.523090 19.258141 2.524415 5.027568 0.000000 7.899592 2.927585 3.590587 4.414350 2.694459 13.175170 11.990033 14.520890 10.642773 15.726925 9.503029 17.067798 5.415847 6.818100 4.746585 3.467425 18.281237 3.931360 2.195558 2.176335 3.459969 1.094370 13.316806 13.046285 12.279801 11.979319 14.761554 14.514320 10.484715 10.819370 15.848072 15.619572 9.822073 9.430521 17.059527 17.270201 4.953552 5.670618 6.899377 7.445943 4.825464 5.569116 18.426295 18.227124 19.219873 5.027295 2.524509 4.348852 0.000000 11.375678 2.361151 1.001603 3.034059 3.033192 16.757942 15.497362 18.074045 14.181670 19.339583 12.941891 20.653372 8.662446 10.103730 7.666330 6.200039 21.915657 5.653841 5.658523 3.670092 4.412243 4.418201 16.786748 16.793094 15.577727 15.578888 18.143044 18.144819 14.223978 14.213804 19.367739 19.370732 12.992946 12.989019 20.712235 20.710919 8.590629 8.593371 10.362991 10.381870 7.977885 7.988755 21.980722 21.981328 22.835995 6.409463 6.416648 4.332246 4.342274 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1777206 0.0331535 0.0329718</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= 238 238 238 238 238 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 19306 NPrTT= 94072 LenC2= 11988 LenP2D= 35951.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 8.40D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50.</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">-1684.00310594648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.10416951105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101063564568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.63706569651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.532896185460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.58927171866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047793977854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.79994418916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210672470500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.81610548904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016161299883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.81951881182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003413322781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82043889424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000920082415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82047434200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035447763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061785826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143516258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061575684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002101419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061850909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002752249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061849663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061855972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061857128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061857182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061857183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.82061857189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-1684.82061857</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.680269700735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.714513949028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.472598811497e+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=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</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=  42778 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.91738207e+00 1.89027134e+00 3.46902589e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">16 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003729541 -0.023223366 -0.002780417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022220445 0.102173447 0.008334791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004562549 0.061183479 0.018800417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027732531 -0.072230634 -0.178529269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026207728 -0.114613530 0.156109018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711307 0.005426056 0.000697305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001436963 -0.004870126 -0.000623700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831917 -0.006079006 -0.000770291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007892009 0.001034182 0.000206221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002071921 0.005518371 0.000715176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007546152 0.008139573 0.000997211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000912792 -0.000582648 -0.000102735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831538 -0.001074087 -0.000097727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004454942 0.010294770 0.001142174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612728 0.008764136 0.001033934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005593834 0.010473339 0.001250282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006162401 0.001174788 0.000206718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001003006 -0.001272370 -0.000751342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000918347 -0.001261104 0.000529818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056616845 0.029875196 0.004307238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009688012 -0.002794981 -0.016135749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009339292 -0.006764137 0.015074024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059620 0.000468879 -0.001858404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054474 -0.000007342 0.001886333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170839 0.000237846 -0.001959801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171707 -0.000259862 0.001977785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032178 0.000297952 -0.002024683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035231 -0.000225453 0.002053730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833510 0.002095470 0.000348704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000865841 0.002163870 0.000135989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000034396 0.000245380 -0.002194634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000033621 -0.000290706 0.002157782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000653149 -0.000527824 -0.001817678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629219 -0.000904188 0.001650042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000831045 -0.000050673 0.001232906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853725 0.000285827 -0.001199348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001419665 0.002439055 -0.000714374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424757 0.002222327 0.001239757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121357 -0.000582356 0.001758326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128097 -0.000127994 -0.001820893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000447963 -0.003121508 0.000237698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000511613 -0.002960219 -0.000983346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001053869 -0.002919788 -0.006095683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151518 -0.004238839 0.005216918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006705500 0.002277434 0.000310505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001481859 0.001880064 -0.003189225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444370 0.001202047 0.003469082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001190852 -0.000695775 0.001168404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094715 -0.000401719 -0.001416981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022042726 -0.007793252 -0.009182012</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.178529269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025590974</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">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">-1684.90441002584</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90443884967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028823828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486237087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000423521202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484229457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020076302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486274829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020453719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486372389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000975604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486384697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486387441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486387664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486387670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90486387672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1684.90486388</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.678151068552e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.598188476735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416105912570e+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=927854709.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277946 IEndB=      277946 NGot=   939524096 MDV=    24246120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24246120 LenY=    24160415</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=  42778 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">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-88.321181 -88.070214 -18.803025 -18.785218 -18.785210 -9.973479 -9.948324 -9.946553 -9.946480 -9.937272 -9.937189 -9.930260 -9.924191 -9.923310 -9.916731 -9.900159 -9.895617 -9.890710 -9.888491 -9.888478 -9.886614 -9.879603 -7.911718 -7.671072 -5.931309 -5.930409 -5.928824 -5.694576 -5.690084 -5.679599 -1.004108 -0.918434 -0.901037 -0.820565 -0.759682 -0.742063 -0.728449 -0.714868 -0.712610 -0.692304 -0.671665 -0.647669 -0.624281 -0.595649 -0.586358 -0.565830 -0.546372 -0.536946 -0.524911 -0.516795 -0.510820 -0.500133 -0.477270 -0.459222 -0.442854 -0.434751 -0.427818 -0.420032 -0.415334 -0.412252 -0.408241 -0.398561 -0.387716 -0.385618 -0.378967 -0.371981 -0.364697 -0.361582 -0.358422 -0.351620 -0.349064 -0.338445 -0.335667 -0.325940 -0.318063 -0.315239 -0.307965 -0.303494 -0.292777 -0.292458 -0.286916 -0.280439 -0.279956 -0.276911 -0.273685 -0.271843 -0.266538 -0.261422 -0.261252 -0.257177 -0.251157 -0.247044 -0.184901 -0.121529 -0.087934 -0.070267 -0.038967 -0.004403 -0.000510 0.011882 0.026406 0.048645 0.063581 0.073083 0.078022 0.080815 0.087664 0.088723 0.092832 0.110242 0.112050 0.117593 0.121359 0.130668 0.133952 0.136854 0.138967 0.143987 0.146153 0.149999 0.155240 0.157735 0.159569 0.163436 0.168814 0.172926 0.175769 0.177913 0.181519 0.184382 0.187364 0.193221 0.196167 0.199661 0.209267 0.211955 0.214687 0.224954 0.226902 0.232048 0.238134 0.240022 0.253702 0.262665 0.263647 0.272137 0.278417 0.279013 0.286203 0.289996 0.293767 0.296536 0.302377 0.304937 0.312022 0.313772 0.314890 0.319324 0.325361 0.333352 0.337204 0.339882 0.345992 0.356682 0.356967 0.364552 0.370039 0.373645 0.377795 0.386587 0.390719 0.400416 0.411866 0.415962 0.416720 0.429286 0.430535 0.438120 0.443617 0.446687 0.479141 0.482691 0.486176 0.489276 0.494875 0.497438 0.512634 0.515707 0.528079 0.528829 0.545971 0.558649 0.563240 0.592803 0.593601 0.595806 0.609988 0.620403 0.625692 0.630779 0.648003 0.669221 0.696575 0.704215 0.709700 0.724011 0.733897 0.770090 0.783161 0.791026 0.795657 0.811835 0.825839 0.833775 0.838510 0.851672 0.870575 0.886739 0.899798 0.912272 0.934367 0.947675 0.954073 0.963536 0.968310 0.972756 0.981250 0.992127 1.001828 1.006255 1.009896 1.015958 1.027100 1.029312 1.051835 1.055282 1.073828 1.083749 1.089750 1.098883 1.106100 1.134814 1.144659 1.150690 1.159963 1.166362 1.170647 1.179870 1.183915 1.186079 1.220485 1.234923 1.263629 1.295821 1.311950 1.339579 1.377508 1.390376 1.418350 1.466641 1.529973 1.587306 5.007475 5.048243 5.078738 5.156319 5.162309 5.313183 7.305729 7.405030 22.295438 22.474605 22.493052 22.530657 22.543108 22.547958 22.583584 22.602557 22.616630 22.640456 22.645772 22.654822 22.665630 22.678670 22.680816 22.686674 22.752280 41.352859 41.406605 41.447603 191.537400 191.647642</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.678151068552D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6466.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 03:23:40 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">0.206078 1.148105 -0.630407 -0.548714 -0.524977 -0.384506 -0.380693 -0.379988 -0.350510 -0.359775 -0.701131 -0.359641 -0.352453 -0.685756 -0.568788 0.540909 -0.709321 -0.393543 -0.394861 -0.120257 -0.236989 -0.220650 0.197610 0.197640 0.195301 0.195354 0.194254 0.194281 0.217712 0.217655 0.192664 0.192684 0.253403 0.253519 0.196604 0.196587 0.235519 0.235210 0.252669 0.252564 0.215412 0.215109 0.213481 0.213496 0.218478 0.254430 0.254732 0.275241 0.275269 0.400988</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202129</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28O3S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.68211"
                        y3="-0.44365"
                        z3="-0.02531"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-7.73709"
                        y3="-0.92394"
                        z3="-0.24173"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-8.68587"
                        y3="0.65108"
                        z3="0.04322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-8.01412"
                        y3="-1.41675"
                        z3="-1.75813"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-8.01006"
                        y3="-1.91613"
                        z3="1.00749"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.07149"
                        y3="-0.50963"
                        z3="-0.01426"/>
                  <atom elementType="C"
                        id="a7"
                        x3="5.8369"
                        y3="0.42007"
                        z3="0.01337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="8.41283"
                        y3="0.25793"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.49962"
                        y3="-0.35885"
                        z3="-0.01017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="9.64817"
                        y3="-0.67036"
                        z3="-0.02015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.28048"
                        y3="0.57771"
                        z3="0.03425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="10.99033"
                        y3="0.09677"
                        z3="-0.00798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.99809"
                        y3="0.3997"
                        z3="0.03287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.42785"
                        y3="0.9682"
                        z3="0.12442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.07452"
                        y3="1.51406"
                        z3="0.19523"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48395"
                        y3="0.95535"
                        z3="0.09459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="12.21884"
                        y3="-0.83836"
                        z3="-0.02599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14764"
                        y3="0.89052"
                        z3="-1.15921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.13937"
                        y3="0.44077"
                        z3="1.24478"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.03821"
                        y3="-0.15717"
                        z3="-0.10476"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.43912"
                        y3="0.33335"
                        z3="-1.27529"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.43077"
                        y3="-0.12165"
                        z3="1.1601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.02668"
                        y3="-1.15187"
                        z3="-0.91844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.03267"
                        y3="-1.1962"
                        z3="0.85698"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.87831"
                        y3="1.10985"
                        z3="-0.85527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.87854"
                        y3="1.05668"
                        z3="0.92178"/>
                  <atom elementType="H"
                        id="a27"
                        x3="8.45386"
                        y3="0.94125"
                        z3="-0.87392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="8.4558"
                        y3="0.90444"
                        z3="0.90196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.46126"
                        y3="-1.05411"
                        z3="0.85179"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.45302"
                        y3="-0.98271"
                        z3="-0.92502"/>
                  <atom elementType="H"
                        id="a31"
                        x3="9.60656"
                        y3="-1.31861"
                        z3="-0.92056"/>
                  <atom elementType="H"
                        id="a32"
                        x3="9.60998"
                        y3="-1.35269"
                        z3="0.85486"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.27813"
                        y3="1.26669"
                        z3="-0.83006"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.27132"
                        y3="1.1707"
                        z3="0.96709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="11.03032"
                        y3="0.7454"
                        z3="0.89109"/>
                  <atom elementType="H"
                        id="a36"
                        x3="11.02836"
                        y3="0.7772"
                        z3="-0.88328"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.14494"
                        y3="-0.36889"
                        z3="0.81623"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.13588"
                        y3="-0.10793"
                        z3="-0.94095"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.59145"
                        y3="1.47471"
                        z3="1.09352"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.62042"
                        y3="1.68798"
                        z3="-0.69237"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.92969"
                        y3="2.00848"
                        z3="1.17521"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.91373"
                        y3="2.28339"
                        z3="-0.58443"/>
                  <atom elementType="H"
                        id="a43"
                        x3="12.21808"
                        y3="-1.47582"
                        z3="-0.93043"/>
                  <atom elementType="H"
                        id="a44"
                        x3="12.21938"
                        y3="-1.50814"
                        z3="0.85475"/>
                  <atom elementType="H"
                        id="a45"
                        x3="13.1651"
                        y3="-0.26665"
                        z3="-0.01636"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.65225"
                        y3="1.28389"
                        z3="-2.05417"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.63777"
                        y3="0.48498"
                        z3="2.21822"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.95701"
                        y3="0.27038"
                        z3="-2.23728"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.94291"
                        y3="-0.52835"
                        z3="2.03757"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.66046"
                        y3="0.42314"
                        z3="0.00536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 O 3 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.31009999999975</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/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/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-3094.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=000202129-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">000202129</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">32 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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">0.000149 0.000030 0.065265 0.024148</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.455689e-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">1819.0265873128</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.682105"
                                 y3="-0.443649"
                                 z3="-0.025306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.737087"
                                 y3="-0.923939"
                                 z3="-0.241727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.685874"
                                 y3="0.651075"
                                 z3="0.043216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-8.014119"
                                 y3="-1.416746"
                                 z3="-1.758128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-8.010061"
                                 y3="-1.916131"
                                 z3="1.007491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.071491"
                                 y3="-0.509632"
                                 z3="-0.01426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.836899"
                                 y3="0.420068"
                                 z3="0.013369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="8.412828"
                                 y3="0.257929"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.499625"
                                 y3="-0.358848"
                                 z3="-0.010169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="9.648166"
                                 y3="-0.670361"
                                 z3="-0.020149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.280476"
                                 y3="0.577705"
                                 z3="0.034252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="10.990328"
                                 y3="0.096765"
                                 z3="-0.00798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.99809"
                                 y3="0.399696"
                                 z3="0.032866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.427854"
                                 y3="0.968195"
                                 z3="0.124418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.074522"
                                 y3="1.514055"
                                 z3="0.195234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.483951"
                                 y3="0.955353"
                                 z3="0.094592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="12.218837"
                                 y3="-0.83836"
                                 z3="-0.025993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.147635"
                                 y3="0.890519"
                                 z3="-1.159205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.139372"
                                 y3="0.440773"
                                 z3="1.244779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.03821"
                                 y3="-0.157169"
                                 z3="-0.104758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.439116"
                                 y3="0.333354"
                                 z3="-1.275289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.43077"
                                 y3="-0.121652"
                                 z3="1.160102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="7.026685"
                                 y3="-1.151869"
                                 z3="-0.918441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="7.032667"
                                 y3="-1.196198"
                                 z3="0.856976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.878308"
                                 y3="1.109852"
                                 z3="-0.85527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.87854"
                                 y3="1.056682"
                                 z3="0.921784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.453856"
                                 y3="0.941252"
                                 z3="-0.873916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="8.455801"
                                 y3="0.904435"
                                 z3="0.901957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.461255"
                                 y3="-1.054111"
                                 z3="0.851789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.453016"
                                 y3="-0.982705"
                                 z3="-0.925018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="9.606565"
                                 y3="-1.318614"
                                 z3="-0.920564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.609985"
                                 y3="-1.352685"
                                 z3="0.85486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.278131"
                                 y3="1.266688"
                                 z3="-0.830056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.271316"
                                 y3="1.170704"
                                 z3="0.967093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="11.030318"
                                 y3="0.745398"
                                 z3="0.891088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="11.028356"
                                 y3="0.7772"
                                 z3="-0.883281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.144939"
                                 y3="-0.368888"
                                 z3="0.816227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.135878"
                                 y3="-0.107926"
                                 z3="-0.940945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.591451"
                                 y3="1.474711"
                                 z3="1.093518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.620423"
                                 y3="1.687977"
                                 z3="-0.692371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.929691"
                                 y3="2.00848"
                                 z3="1.175213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.913732"
                                 y3="2.283392"
                                 z3="-0.584426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="12.218077"
                                 y3="-1.475819"
                                 z3="-0.930427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="12.219381"
                                 y3="-1.508144"
                                 z3="0.854751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="13.165104"
                                 y3="-0.26665"
                                 z3="-0.016364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.652245"
                                 y3="1.283892"
                                 z3="-2.054166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.63777"
                                 y3="0.484976"
                                 z3="2.218225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.957007"
                                 y3="0.270376"
                                 z3="-2.23728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.942914"
                                 y3="-0.528345"
                                 z3="2.037573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.66046"
                                 y3="0.423138"
                                 z3="0.005364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.31009999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 9.433912 0.000000 10.425838 1.860661 0.000000 9.897795 1.618356 2.823469 0.000000 9.857634 1.618489 2.824375 2.810347 0.000000 5.389801 14.816119 15.800161 15.213138 15.181417 0.000000 4.243797 13.642746 14.524641 14.084132 14.077798 1.545743 0.000000 6.767237 16.194910 17.103275 16.605452 16.596757 1.545492 2.581060 0.000000 2.818837 12.251941 13.224227 12.679444 12.647253 2.576286 1.547762 3.961525 0.000000 7.969288 17.388514 18.381709 17.763276 17.731919 2.581690 3.964330 1.545380 5.157966 0.000000 1.897762 11.122850 11.966578 11.608546 11.603561 3.944167 2.561364 5.142417 1.537995 6.489076 0.000000 9.323913 18.756667 19.684075 19.144784 19.133680 3.965481 5.163604 2.582547 6.506675 1.545972 7.724953 0.000000 2.810349 6.873245 7.691900 7.465372 7.448536 8.120790 6.835047 9.412042 5.549965 10.700028 4.282268 11.992314 0.000000 1.894430 8.389308 9.119605 8.972114 8.960891 6.807431 5.437880 8.017462 4.284679 9.365891 2.880636 10.599188 1.537820 0.000000 4.241873 6.180566 6.669169 6.905362 6.903373 9.369565 7.988771 10.564108 6.838813 11.926419 5.438628 13.143071 1.557840 2.562199 0.000000 5.353477 4.661975 5.211068 5.438920 5.437323 10.657175 9.336561 11.917577 8.091699 13.232861 6.775229 14.500084 2.547954 3.911940 1.519463 0.000000 10.544122 19.957274 20.957818 20.315199 20.283934 5.157846 6.504946 3.960839 7.734107 2.576161 9.050037 1.544026 13.274916 11.929524 14.487336 15.805363 0.000000 6.087003 4.125311 4.700932 4.542233 5.243109 11.363983 10.064153 12.629717 8.812282 13.930467 7.529876 15.202411 3.403171 4.752770 2.553644 1.420101 16.496503 0.000000 6.023696 4.125008 4.707299 5.242279 4.538010 11.321303 10.052004 12.615070 8.766217 13.889956 7.519193 15.185374 3.367206 4.732118 2.552858 1.420317 16.457279 2.445706 0.000000 7.726037 1.868925 2.772234 2.867819 2.866922 13.114750 11.889717 14.457380 10.540189 15.694997 9.348651 17.030706 5.072657 6.567263 4.312054 2.793150 18.269920 2.404950 2.405072 0.000000 7.271725 2.815974 3.518642 3.150655 4.108653 12.602226 11.349743 13.910753 10.042821 15.172637 8.820765 16.479948 4.630160 6.064944 3.857070 2.467008 17.740827 1.411323 2.837537 1.403449 0.000000 7.218162 2.815650 3.527073 4.106949 3.145821 12.563287 11.338819 13.897285 10.001927 15.135005 8.811495 16.464039 4.603381 6.048461 3.856282 2.466851 17.703929 2.837272 1.411099 1.403608 2.477545 0.000000 5.464778 14.781030 15.844870 15.066553 15.178835 1.109964 2.180561 2.180120 2.799977 2.812640 4.234753 4.254232 8.228569 7.009051 9.548790 10.767548 5.277613 11.361987 11.484636 13.127947 12.559037 12.671617 0.000000 5.474784 14.813065 15.847623 15.273938 15.060698 1.109924 2.180332 2.180207 2.805245 2.808325 4.231140 4.252409 8.229161 6.988905 9.524929 10.761489 5.272954 11.550694 11.297987 13.147332 12.744860 12.513345 1.775980 0.000000 4.550860 13.780121 14.599080 14.149148 14.335733 2.180301 1.109978 2.807399 2.184500 4.251872 2.796991 5.279867 6.969789 5.539612 8.032088 9.411589 6.684724 10.032947 10.257280 12.007165 11.351804 11.553076 2.537349 3.095513 0.000000 4.556099 13.808038 14.596525 14.363347 14.203457 2.180057 1.110058 2.812443 2.184873 4.252058 2.786946 5.283586 6.964901 5.509410 7.999266 9.399508 6.684971 10.241206 10.042023 12.022319 11.551609 11.373028 3.095539 2.532129 1.777849 0.000000 6.963814 16.310280 17.166703 16.659417 16.815615 2.180598 2.812005 1.110310 4.251148 2.180044 5.265054 2.810106 9.510774 8.087899 10.598015 11.977038 4.249832 12.604822 12.780013 14.553972 13.912056 14.073018 2.533763 3.095878 2.581128 3.141674 0.000000 6.968508 16.335868 17.165041 16.844055 16.706027 2.180677 2.807641 1.110353 4.251963 2.179907 5.257723 2.811431 9.507162 8.065765 10.571603 11.967126 4.249572 12.770872 12.608366 14.567664 14.076052 13.926821 3.095902 2.537714 3.126262 2.581830 1.776256 0.000000 2.977521 12.247950 13.281884 12.750613 12.502042 2.803539 2.183701 4.249881 1.108077 5.273669 2.173805 6.685246 5.708646 4.570242 7.052866 8.230285 7.810066 9.051998 8.738415 10.581033 10.220903 9.940659 3.118445 2.575340 3.099165 2.543431 4.785436 4.449137 0.000000 2.962771 12.209380 13.275434 12.502477 12.646508 2.812417 2.182539 4.251519 1.108295 5.282606 2.174840 6.688996 5.704659 4.594481 7.077961 8.233536 7.819019 8.805397 8.975714 10.555575 9.985438 10.137966 2.579231 3.142560 2.532808 3.098693 4.439701 4.787632 1.778260 0.000000 8.022725 17.361419 18.423406 17.640852 17.731890 2.811128 4.255071 2.181377 5.275491 1.110275 6.672863 2.179658 10.785190 9.516839 12.071322 13.325280 2.802653 13.932524 14.026223 15.709025 15.140256 15.227716 2.585264 3.130429 4.449900 4.788992 2.537303 3.096415 5.448432 5.164487 0.000000 8.028220 17.386985 18.423145 17.816870 17.629713 2.812483 4.252874 2.181195 5.277477 1.110254 6.668020 2.179620 10.783217 9.499029 12.049108 13.317515 2.801168 14.084052 13.871314 15.723108 15.292341 15.094135 3.139803 2.582065 4.786862 4.442208 3.096360 2.535537 5.157381 5.468014 1.775754 0.000000 2.473899 11.246333 12.011619 11.643756 11.871402 4.267366 2.824079 5.298313 2.192403 6.707120 1.105320 7.843629 4.447738 3.020629 5.455576 6.832105 9.220302 7.442570 7.746382 9.452388 8.778368 9.040640 4.461938 4.796710 2.605025 3.142479 5.186132 5.471687 3.100725 2.539516 6.836743 7.056375 0.000000 2.473173 11.270923 12.004081 11.894653 11.696138 4.269416 2.838179 5.310657 2.191646 6.710319 1.105407 7.854124 4.437912 2.972606 5.412175 6.814783 9.223919 7.722725 7.451725 9.464639 9.033330 8.799644 4.801289 4.445460 3.181370 2.610109 5.504606 5.191727 2.525678 3.100592 7.063663 6.823402 1.799723 0.000000 9.467983 18.875525 19.734640 19.349000 19.225850 4.250537 5.277104 2.807573 6.684428 2.178318 7.798868 1.109345 12.063940 10.632482 13.145793 14.537623 2.182179 15.316495 15.176870 17.121360 16.616414 16.486102 4.785718 4.444342 5.452137 5.161265 3.129178 2.579447 6.811194 7.038855 3.093429 2.533892 7.958045 7.771021 0.000000 9.464618 18.853310 19.736392 19.188398 19.320724 4.250637 5.280412 2.809140 6.684105 2.178383 7.804570 1.109320 12.067197 10.650004 13.167823 14.546306 2.182252 15.178922 15.319980 17.109846 16.478116 16.609822 4.442512 4.784174 5.160856 5.464154 2.579739 3.133896 7.034983 6.806916 2.532847 3.093432 7.765850 7.984385 1.774655 0.000000 2.950584 6.699535 7.648763 7.410192 7.039918 8.259494 7.071994 9.612992 5.704747 10.829660 4.592583 12.172134 1.107222 2.177170 2.189802 2.783047 13.398517 3.808493 3.131427 4.983687 4.827788 4.306707 8.390326 8.219449 7.369299 7.167472 9.834120 9.685190 5.648027 5.894557 10.932212 10.799895 4.994888 4.679360 12.226370 12.344673 0.000000 2.981968 6.688105 7.651607 7.049184 7.370237 8.269282 7.057557 9.601953 5.717360 10.837887 4.574416 12.163766 1.106785 2.176762 2.191524 2.777831 13.405935 3.180442 3.754922 4.973378 4.338706 4.781285 8.229080 8.434571 7.119630 7.350383 9.647190 9.819443 5.952903 5.656963 10.810470 10.965761 4.624428 4.969795 12.332917 12.196531 1.776467 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4.332246 4.342274 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28O3S2</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="1.719425"
                                 y3="0.392777"
                                 z3="-0.02818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-7.704482"
                                 y3="0.814175"
                                 z3="0.077108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.639466"
                                 y3="-0.784529"
                                 z3="-0.101799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-7.998096"
                                 y3="1.412211"
                                 z3="1.551972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-7.973785"
                                 y3="1.712151"
                                 z3="-1.242218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="7.108095"
                                 y3="0.499652"
                                 z3="-0.000374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.880482"
                                 y3="-0.439198"
                                 z3="0.028769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="8.454974"
                                 y3="-0.256536"
                                 z3="0.051038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.537507"
                                 y3="0.328993"
                                 z3="-0.014425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="9.683406"
                                 y3="0.680396"
                                 z3="0.014795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.325529"
                                 y3="-0.617775"
                                 z3="-0.001413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="11.031086"
                                 y3="-0.075184"
                                 z3="0.068523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.954056"
                                 y3="-0.473358"
                                 z3="-0.047375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.476662"
                                 y3="-1.035864"
                                 z3="-0.086392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.021035"
                                 y3="-1.604813"
                                 z3="-0.138097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.435246"
                                 y3="-1.051298"
                                 z3="-0.089178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="12.252661"
                                 y3="0.868341"
                                 z3="0.02935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.110158"
                                 y3="-0.901943"
                                 z3="1.151335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.084402"
                                 y3="-0.625566"
                                 z3="-1.278568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.999036"
                                 y3="0.052779"
                                 z3="0.009219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.406551"
                                 y3="-0.347938"
                                 z3="1.216719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.38048"
                                 y3="-0.068566"
                                 z3="-1.244886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="7.050897"
                                 y3="1.204662"
                                 z3="0.855025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="7.071861"
                                 y3="1.1217"
                                 z3="-0.918893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.919346"
                                 y3="-1.064622"
                                 z3="0.944949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.934511"
                                 y3="-1.138928"
                                 z3="-0.831282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="8.493363"
                                 y3="-0.875122"
                                 z3="0.972269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="8.510348"
                                 y3="-0.96564"
                                 z3="-0.801598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.501584"
                                 y3="0.960384"
                                 z3="-0.92431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.478546"
                                 y3="1.016422"
                                 z3="0.852918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="9.629402"
                                 y3="1.391161"
                                 z3="0.866033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="9.647877"
                                 y3="1.297947"
                                 z3="-0.907177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.320674"
                                 y3="-1.24305"
                                 z3="0.910035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.328658"
                                 y3="-1.276148"
                                 z3="-0.889366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="11.08347"
                                 y3="-0.786244"
                                 z3="-0.781357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="11.066445"
                                 y3="-0.690831"
                                 z3="0.99065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.099653"
                                 y3="0.235953"
                                 z3="-0.885003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.103865"
                                 y3="0.101655"
                                 z3="0.886376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.65223"
                                 y3="-1.609236"
                                 z3="-1.015315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.667339"
                                 y3="-1.693749"
                                 z3="0.781446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.864224"
                                 y3="-2.16705"
                                 z3="-1.07889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.86146"
                                 y3="-2.315031"
                                 z3="0.696006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="12.239538"
                                 y3="1.568945"
                                 z3="0.885701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="12.255994"
                                 y3="1.473275"
                                 z3="-0.897129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="13.203049"
                                 y3="0.304777"
                                 z3="0.068397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.619692"
                                 y3="-1.226315"
                                 z3="2.076179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.574126"
                                 y3="-0.735514"
                                 z3="-2.242252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.933151"
                                 y3="-0.220212"
                                 z3="2.167499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.887945"
                                 y3="0.270215"
                                 z3="-2.153376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.615951"
                                 y3="-0.562041"
                                 z3="-0.08827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 3 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">316.31009999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1777204 0.0331535 0.0329718</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= 19306 NPrTT= 94072 LenC2= 11988 LenP2D= 35951.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 292 RedAO= T EigKep= 8.40D-04 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 237 237 237 237 237 MxSgAt= 50 MxSgA2= 50.</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">-1684.04671211762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1683.51133227741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.535379840209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.31357078776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.802238510349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1682.70500611852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.608564669236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.79675991616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.091753797638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.87692518183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080165265669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90036183817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023436656345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90309886071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002737022536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90399233038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000893469668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90436823563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000375905258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90440280744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034571808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484339277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000440585324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90483507949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008313274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484407213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008992640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484429670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484433882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484435101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484435451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484435477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484435481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1684.90484435478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1684.90484435</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.678151079447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.598188386826e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.416105875711e+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=927855197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      278434 IEndB=      278434 NGot=   939524096 MDV=    24245632</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    24245632 LenY=    24159927</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=  42778 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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 939523300 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=927591647.</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= 42778 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="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.12D+02 9.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.90D+02 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 9.85D-01 2.65D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 5.93D-04 3.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.35D-07 4.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 9.36D-12 3.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.70D-15 8.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 692 with 153 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 248.22 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">365.101 -19.003 183.890 -1.734 -3.027 195.667</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">466.042 -43.484 368.946 -4.584 -11.737 448.449</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">PT3794.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 03:41:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-88.32118 -88.07022 -18.80302 -18.78522 -18.78521 -9.97348 -9.94832 -9.94655 -9.94648 -9.93727 -9.93719 -9.93026 -9.92419 -9.92331 -9.91673 -9.90016 -9.89562 -9.89071 -9.88849 -9.88848 -9.88661 -9.87960 -7.91172 -7.67107 -5.93131 -5.93041 -5.92882 -5.69458 -5.69008 -5.67960 -1.00411 -0.91843 -0.90104 -0.82057 -0.75968 -0.74206 -0.72845 -0.71487 -0.71261 -0.69230 -0.67167 -0.64767 -0.62428 -0.59565 -0.58636 -0.56583 -0.54637 -0.53695 -0.52491 -0.51680 -0.51082 -0.50014 -0.47727 -0.45922 -0.44285 -0.43475 -0.42782 -0.42003 -0.41533 -0.41225 -0.40824 -0.39856 -0.38772 -0.38562 -0.37897 -0.37198 -0.36470 -0.36158 -0.35842 -0.35162 -0.34906 -0.33844 -0.33567 -0.32594 -0.31806 -0.31524 -0.30797 -0.30349 -0.29278 -0.29246 -0.28691 -0.28044 -0.27996 -0.27691 -0.27369 -0.27184 -0.26654 -0.26142 -0.26125 -0.25718 -0.25115 -0.24704 -0.18490</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="199">-0.12153 -0.08793 -0.07027 -0.03897 -0.00440 -0.00051 0.01188 0.02641 0.04865 0.06358 0.07308 0.07802 0.08082 0.08766 0.08872 0.09283 0.11024 0.11205 0.11759 0.12136 0.13067 0.13395 0.13685 0.13897 0.14398 0.14616 0.15000 0.15524 0.15773 0.15957 0.16344 0.16881 0.17293 0.17577 0.17791 0.18152 0.18438 0.18736 0.19322 0.19617 0.19966 0.20927 0.21195 0.21469 0.22495 0.22690 0.23205 0.23814 0.24002 0.25370 0.26267 0.26364 0.27214 0.27842 0.27901 0.28620 0.28999 0.29377 0.29653 0.30238 0.30494 0.31201 0.31377 0.31489 0.31932 0.32536 0.33335 0.33721 0.33989 0.34595 0.35668 0.35697 0.36455 0.37004 0.37365 0.37780 0.38656 0.39071 0.40042 0.41186 0.41596 0.41672 0.42929 0.43053 0.43812 0.44362 0.44669 0.47914 0.48269 0.48617 0.48929 0.49488 0.49743 0.51264 0.51571 0.52808 0.52883 0.54598 0.55865 0.56324 0.59280 0.59360 0.59580 0.60998 0.62040 0.62569 0.63078 0.64800 0.66923 0.69658 0.70422 0.70971 0.72401 0.73389 0.77010 0.78316 0.79102 0.79566 0.81184 0.82583 0.83378 0.83851 0.85167 0.87058 0.88674 0.89980 0.91227 0.93437 0.94767 0.95408 0.96353 0.96831 0.97275 0.98125 0.99213 1.00183 1.00626 1.00990 1.01596 1.02711 1.02931 1.05184 1.05528 1.07384 1.08375 1.08975 1.09888 1.10610 1.13481 1.14466 1.15069 1.15996 1.16636 1.17065 1.17988 1.18391 1.18608 1.22048 1.23492 1.26363 1.29582 1.31195 1.33958 1.37751 1.39038 1.41835 1.46665 1.52998 1.58731 5.00749 5.04824 5.07875 5.15631 5.16230 5.31320 7.30573 7.40503 22.29544 22.47461 22.49305 22.53066 22.54311 22.54796 22.58358 22.60256 22.61663 22.64046 22.64577 22.65483 22.66563 22.67867 22.68081 22.68667 22.75228 41.35286 41.40661 41.44760 191.53740 191.64764</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">S S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">0.160210 0.993257 -0.569209 -0.504637 -0.504830 -0.375986 -0.367589 -0.370963 -0.344315 -0.352701 -0.671377 -0.356364 -0.348255 -0.655310 -0.555286 0.519235 -0.695661 -0.388106 -0.382600 -0.058721 -0.234570 -0.237380 0.193256 0.193268 0.191364 0.190605 0.189161 0.188878 0.213547 0.213040 0.188607 0.188461 0.249867 0.247915 0.194689 0.194855 0.229287 0.231335 0.248121 0.247097 0.213074 0.212457 0.210085 0.210011 0.215623 0.249693 0.249887 0.282292 0.282538 0.382147</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.160210 0.993257 -0.187062 -0.504637 -0.504830 0.010538 0.014379 0.007077 0.082272 0.024367 -0.173595 0.033180 0.112366 -0.160091 -0.129755 0.519235 -0.059941 -0.138413 -0.132714 -0.058721 0.047722 0.045157</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">1.98190427e+00 -1.81227964e+00 -1.22544801e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.65101359e+02 -1.90029613e+01 1.83889513e+02 -1.73385577e+00 -3.02681964e+00 1.95666951e+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">-3.0513 -0.0018 -0.0017 0.0011 2.0807 7.5543 10.1311 13.8331 19.7364</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">8.8083 13.3178 19.4860 33.8468 34.4557 38.8198 42.2917 63.8132 69.8957 82.6578 85.2307 88.0723 99.3387 113.1491 132.8827 135.2499 140.9895 150.9902 157.7511 172.9009 200.5918 210.3132 232.5083 259.5473 269.7872 286.5642 305.1787 319.7166 333.7828 358.4529 386.8659 395.1404 407.2989 432.2050 443.2914 474.1786 515.8112 565.1770 612.8944 620.2971 702.6516 720.7452 722.7554 730.1557 733.8229 749.0277 756.7643 786.6716 805.6957 835.5225 835.8966 849.3389 852.6504 853.2321 888.8648 926.4181 966.1394 968.4759 985.8985 986.4295 993.2567 998.5238 1014.7994 1016.8101 1018.8079 1039.3761 1047.4495 1056.7885 1059.1438 1065.5773 1070.7980 1076.3732 1080.2438 1090.8480 1119.7473 1129.6927 1184.8779 1185.3119 1205.7657 1214.1846 1219.4825 1227.7027 1248.6454 1251.1134 1256.6535 1278.8626 1281.2304 1282.3661 1285.1352 1294.2059 1297.8629 1298.5753 1302.1565 1318.8930 1338.7838 1345.3082 1354.7235 1355.7534 1389.4724 1390.9567 1401.5568 1451.1595 1458.3301 1462.6888 1463.4059 1467.1081 1469.0548 1471.8516 1474.7379 1477.8481 1478.8385 1485.3431 1488.7455 1489.2192 1592.8428 1594.7055 2950.8488 2953.1976 2955.7046 2962.5405 2968.4622 2972.2538 2979.5418 2983.3388 2985.5198 2989.2514 2993.6239 2996.3395 2998.1999 3004.5253 3020.5252 3030.5865 3033.6069 3043.4833 3049.6079 3068.7257 3070.9550 3071.2682 3074.3102 3137.4559 3139.1025 3165.2443 3167.9445 3481.6385</array>
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                        x3="-0.99809"
                        y3="0.399696"
                        z3="0.032866"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.427854"
                        y3="0.968195"
                        z3="0.124418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.074522"
                        y3="1.514055"
                        z3="0.195234"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.483951"
                        y3="0.955353"
                        z3="0.094592"/>
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                        id="a17"
                        x3="12.218837"
                        y3="-0.83836"
                        z3="-0.025993"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.147635"
                        y3="0.890519"
                        z3="-1.159205"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.139372"
                        y3="0.440773"
                        z3="1.244779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-6.03821"
                        y3="-0.157169"
                        z3="-0.104758"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.439116"
                        y3="0.333354"
                        z3="-1.275289"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.43077"
                        y3="-0.121652"
                        z3="1.160102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.026685"
                        y3="-1.151869"
                        z3="-0.918441"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.032667"
                        y3="-1.196198"
                        z3="0.856976"/>
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                        id="a25"
                        x3="5.878308"
                        y3="1.109852"
                        z3="-0.85527"/>
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                        id="a26"
                        x3="5.87854"
                        y3="1.056682"
                        z3="0.921784"/>
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                        id="a27"
                        x3="8.453856"
                        y3="0.941252"
                        z3="-0.873916"/>
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                        id="a28"
                        x3="8.455801"
                        y3="0.904435"
                        z3="0.901957"/>
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                        id="a29"
                        x3="4.461255"
                        y3="-1.054111"
                        z3="0.851789"/>
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                        id="a30"
                        x3="4.453016"
                        y3="-0.982705"
                        z3="-0.925018"/>
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                        id="a31"
                        x3="9.606565"
                        y3="-1.318614"
                        z3="-0.920564"/>
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                        id="a32"
                        x3="9.609985"
                        y3="-1.352685"
                        z3="0.85486"/>
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                        id="a33"
                        x3="3.278131"
                        y3="1.266688"
                        z3="-0.830056"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.271316"
                        y3="1.170704"
                        z3="0.967093"/>
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                        id="a35"
                        x3="11.030318"
                        y3="0.745398"
                        z3="0.891088"/>
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                        id="a36"
                        x3="11.028356"
                        y3="0.7772"
                        z3="-0.883281"/>
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                        id="a37"
                        x3="-1.144939"
                        y3="-0.368888"
                        z3="0.816227"/>
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                        id="a38"
                        x3="-1.135878"
                        y3="-0.107926"
                        z3="-0.940945"/>
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                        id="a39"
                        x3="0.591451"
                        y3="1.474711"
                        z3="1.093518"/>
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                        id="a40"
                        x3="0.620423"
                        y3="1.687977"
                        z3="-0.692371"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.929691"
                        y3="2.00848"
                        z3="1.175213"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.913732"
                        y3="2.283392"
                        z3="-0.584426"/>
                  <atom elementType="H"
                        id="a43"
                        x3="12.218077"
                        y3="-1.475819"
                        z3="-0.930427"/>
                  <atom elementType="H"
                        id="a44"
                        x3="12.219381"
                        y3="-1.508144"
                        z3="0.854751"/>
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                        id="a45"
                        x3="13.165104"
                        y3="-0.26665"
                        z3="-0.016364"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.652245"
                        y3="1.283892"
                        z3="-2.054166"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.63777"
                        y3="0.484976"
                        z3="2.218225"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.957007"
                        y3="0.270376"
                        z3="-2.23728"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.942914"
                        y3="-0.528345"
                        z3="2.037573"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.66046"
                        y3="0.423138"
                        z3="0.005364"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">316.31009999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28O3S2/c1-2-3-4-5-6-7-14-21-15-8-9-16-10-12-17(13-11-16)22(18,19)20/h10-13,18H,2-9,14-15H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,12,10,8,6,7,9,13,15,18,19,21,22,11,14,16,20,3,4,5,1,2/E:(10,11)(12,13)(19,20)/CRV:10.3,11.3,12.3,13.3,16.3,17.3,19.1,20.1/rA:50SSOO1O1CCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s1s9;s10;;s1s13;s13;s15;s12;s16;s16;s2;s18s20;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s18;s19;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
