<?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">000118873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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="0.65113"
                        y3="-1.46623"
                        z3="0.53321"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.08973"
                        y3="0.44684"
                        z3="-2.09298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.43846"
                        y3="1.04405"
                        z3="1.36466"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.53309"
                        y3="-0.32689"
                        z3="0.19313"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.49884"
                        y3="0.12818"
                        z3="0.49327"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.6011"
                        y3="2.80649"
                        z3="-1.03131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.85358"
                        y3="0.99627"
                        z3="0.82031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.49408"
                        y3="-0.83139"
                        z3="-0.83543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.09333"
                        y3="-0.4466"
                        z3="-0.18791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.82044"
                        y3="2.19441"
                        z3="-0.14273"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.21021"
                        y3="0.91102"
                        z3="1.53508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.30575"
                        y3="-0.25254"
                        z3="-2.24851"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.40423"
                        y3="-2.36644"
                        z3="-0.87041"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37328"
                        y3="-1.10091"
                        z3="0.99413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.1421"
                        y3="0.11062"
                        z3="0.87152"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1777"
                        y3="-1.06293"
                        z3="0.03011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.17837"
                        y3="1.38949"
                        z3="0.34604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.91606"
                        y3="-1.03122"
                        z3="-1.16438"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.95436"
                        y3="1.64533"
                        z3="-0.80896"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.13718"
                        y3="-2.23962"
                        z3="0.79762"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.07597"
                        y3="2.40374"
                        z3="1.31198"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.55121"
                        y3="-2.1808"
                        z3="-1.6365"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.7642"
                        y3="-3.39013"
                        z3="0.3121"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.4556"
                        y3="-3.36814"
                        z3="-0.9045"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.73976"
                        y3="3.61264"
                        z3="1.08727"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.48562"
                        y3="3.78248"
                        z3="-0.09119"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.06092"
                        y3="1.16031"
                        z3="1.60384"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.52411"
                        y3="-0.55086"
                        z3="-0.4811"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.63095"
                        y3="0.5380"
                        z3="-0.42592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.97958"
                        y3="-1.07027"
                        z3="-1.1025"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.10957"
                        y3="3.11867"
                        z3="0.36712"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.50362"
                        y3="2.05695"
                        z3="-0.99091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.81633"
                        y3="2.3499"
                        z3="-0.55255"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.2587"
                        y3="0.02118"
                        z3="2.1756"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.37197"
                        y3="1.7884"
                        z3="2.16901"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.04684"
                        y3="0.85226"
                        z3="0.83018"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.05503"
                        y3="-0.6521"
                        z3="-2.93888"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.32279"
                        y3="-0.48934"
                        z3="-2.66731"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.40656"
                        y3="0.84111"
                        z3="-2.24479"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.49061"
                        y3="-2.78233"
                        z3="0.14107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.20644"
                        y3="-2.79205"
                        z3="-1.48014"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.45222"
                        y3="-2.71632"
                        z3="-1.28222"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.84677"
                        y3="-2.06449"
                        z3="1.27247"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.40874"
                        y3="-0.45529"
                        z3="1.89543"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.63735"
                        y3="-2.26267"
                        z3="1.76764"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.46642"
                        y3="2.25439"
                        z3="2.20783"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.12257"
                        y3="-2.15627"
                        z3="-2.56657"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.71798"
                        y3="-4.3115"
                        z3="0.89358"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.9342"
                        y3="-4.27368"
                        z3="-1.27529"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.67454"
                        y3="4.41741"
                        z3="1.81795"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.01437"
                        y3="4.71828"
                        z3="-0.30695"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 3 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.3634999999997</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/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/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-12656.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=000118873.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">000118873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">14 15 18 19 15 7 8 9 15 16 17 19 26 10 11 27 12 13 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 18 20 19 21 22 23 45 25 46 24 47 24 48 49 26 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.8198 1.7972 1.7542 1.7616 1.2048 1.4989 1.4953 1.4941 1.4086 1.4471 1.4403 1.3476 1.36 1.5376 1.5358 1.1266 1.5386 1.5381 1.1248 1.5309 1.1135 1.1128 1.0944 1.0977 1.0956 1.0975 1.0944 1.0956 1.0944 1.0944 1.0983 1.0971 1.0938 1.0947 1.1091 1.1092 1.4046 1.4055 1.4148 1.4044 1.3957 1.3973 1.0915 1.3973 1.0938 1.3981 1.0918 1.3995 1.0905 1.0893 1.405 1.0889 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">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 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">14 18 7 7 8 15 15 16 19 4 4 4 10 10 11 4 4 4 12 12 13 4 4 4 14 14 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 1 1 9 9 43 1 1 3 5 5 18 5 5 19 2 2 16 2 2 6 16 16 23 17 17 25 18 18 24 20 20 24 22 22 23 21 21 26 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 19 8 9 9 16 17 17 26 10 11 27 11 27 27 12 13 28 13 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 43 44 43 44 44 3 5 5 18 20 20 19 21 21 16 22 22 6 17 17 23 45 45 25 46 46 24 47 47 24 48 48 23 49 49 26 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">101.1785 100.3574 116.6297 112.5478 114.6349 121.8385 119.5259 117.8254 117.6155 114.9098 109.5484 105.6113 110.7201 107.8783 107.8131 115.2224 108.35 106.7193 110.3311 107.9129 108.0337 106.8911 112.5696 110.6703 110.3437 110.301 106.1077 111.137 111.8981 111.3848 107.5349 107.249 107.4049 110.8345 110.8328 112.2155 107.7833 107.3541 107.6261 110.9892 112.3339 111.1181 107.13 107.6284 107.4095 110.6579 110.9879 112.232 107.9802 107.1072 107.6825 109.5927 107.0469 110.664 111.3636 111.3197 106.7437 122.9649 112.6751 124.3596 120.0127 120.0537 119.8976 120.0398 121.8547 118.0931 121.4152 118.0279 120.5508 115.4083 120.9409 123.6242 119.1207 121.0789 119.7952 118.6579 120.3555 120.9678 119.4242 120.518 120.0572 120.7172 119.4302 119.8513 120.1496 119.8493 119.994 119.4495 120.1999 120.3499 122.5563 115.8211 121.6225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="128">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 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">15 15 15 14 14 19 19 18 18 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 17 17 15 15 17 17 15 15 16 16 26 26 19 19 4 4 4 11 11 11 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 13 13 13 28 28 28 4 4 4 12 12 12 28 28 28 4 4 4 29 29 29 30 30 30 5 5 20 20 5 5 18 18 5 5 21 21 5 5 19 19 2 2 16 16 16 16 45 45 17 17 46 46 18 18 47 47 20 20 48 48 21 21 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">14 14 14 15 15 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 19 19 26 26 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">9 43 44 3 5 16 22 6 17 10 11 27 10 11 27 12 13 28 12 13 28 14 29 30 14 29 30 1 3 1 3 18 20 18 20 19 21 19 21 2 17 25 51 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 43 44 1 43 44 1 43 44 2 22 2 22 23 45 23 45 2 6 2 6 25 46 25 46 24 47 24 47 24 48 24 48 26 50 26 50 23 49 23 49 22 49 22 49 6 51 6 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-84.5943 154.5029 38.5461 -4.3635 175.3922 -28.3851 150.7233 -151.8898 29.9202 64.9831 -60.3864 -176.2526 -70.5025 164.1281 48.2619 -81.9922 153.8916 37.7755 52.5828 -71.5334 172.3505 -92.8126 28.4974 147.0482 130.7758 -107.9142 10.6366 6.5703 -173.678 -162.8958 16.8558 -129.8204 52.3618 39.8173 -138.0005 131.9014 -46.7916 -37.9841 143.3228 -177.6137 0.5219 -0.7367 179.3513 -177.2735 -57.039 63.201 -52.5161 67.7184 -172.0417 65.2383 -174.5273 -54.2873 -48.7167 -168.3504 71.2937 -176.4636 63.9027 -56.4533 65.7421 -53.8915 -174.2475 178.8724 -61.2157 59.1437 -58.0583 61.8536 -177.787 59.7641 179.676 -59.9646 -50.3458 -170.2121 69.2402 -177.3368 62.7969 -57.7508 64.9151 -54.9512 -175.4988 -173.214 -54.9614 64.0337 64.0763 -177.671 -58.6759 -52.8383 65.4143 -175.5905 -2.3065 178.6074 175.5148 -3.5714 -178.0218 2.8126 4.1579 -175.0077 -0.8105 -178.847 177.9311 -0.1054 178.6042 0.1677 -0.1133 -178.5498 -178.6585 1.0642 0.458 -179.8193 -1.703 178.7209 177.4735 -2.1026 -0.0906 -179.7833 178.3359 -1.3568 2.0227 -178.9472 -177.7014 1.3288 -1.3996 179.5717 178.1748 -0.8539 0.5356 -179.5574 -179.7722 0.1348</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">284</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 23005 NPrTT= 114145 LenC2= 18706 LenP2D= 55506.</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= 326 RedAO= T EigKep= 5.78D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 284</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="147">0.00209 0.00223 0.00266 0.00292 0.00304 0.00365 0.00488 0.00621 0.00831 0.01000 0.01234 0.01574 0.01586 0.01723 0.01731 0.01833 0.01889 0.01944 0.02031 0.02059 0.02071 0.02078 0.02098 0.02103 0.02107 0.02113 0.02121 0.02132 0.02154 0.02232 0.02955 0.03722 0.04125 0.04609 0.04996 0.05004 0.05154 0.05296 0.05379 0.05423 0.05442 0.05483 0.05505 0.05531 0.05539 0.05552 0.05591 0.05760 0.05987 0.06127 0.08794 0.11582 0.12620 0.13767 0.15357 0.15749 0.15777 0.15954 0.15995 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16001 0.16002 0.16006 0.16016 0.16032 0.16059 0.16106 0.16205 0.16298 0.17500 0.18794 0.18967 0.20802 0.21312 0.21953 0.22085 0.22285 0.22489 0.22578 0.22744 0.23027 0.23590 0.24566 0.24630 0.24926 0.24988 0.25171 0.25454 0.25781 0.26506 0.27367 0.28406 0.28776 0.28807 0.28876 0.28987 0.29282 0.30914 0.31013 0.32086 0.32329 0.32570 0.32682 0.32761 0.33038 0.33827 0.33925 0.33950 0.34006 0.34093 0.34152 0.34170 0.34255 0.34279 0.34295 0.34323 0.34341 0.34384 0.34538 0.34599 0.34620 0.34768 0.34910 0.34945 0.35262 0.37160 0.37956 0.39009 0.40933 0.41601 0.42726 0.43645 0.43870 0.44681 0.45396 0.45511 0.45939 0.46596 0.47053 0.51942 0.54598 0.94658</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.07554027D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00239660 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000066 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="274">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 R51 R52 R53 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 A93 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 D127 D128</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">0.000047 0.000010 0.008571 0.002397</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">-1.304258e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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 R51 R52 R53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 20 20 21 21 22 22 23 23 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">14 15 18 19 15 7 8 9 15 16 17 19 26 10 11 27 12 13 28 14 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 18 20 19 21 22 23 45 25 46 24 47 24 48 49 26 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="53">1.9029 1.8678 1.8355 1.8429 1.2574 1.4894 1.4851 1.4702 1.4111 1.4485 1.4432 1.3496 1.3648 1.5562 1.5473 1.1085 1.5582 1.5494 1.1073 1.5459 1.1109 1.1049 1.1062 1.1061 1.1055 1.104 1.1059 1.1064 1.1064 1.1062 1.103 1.1038 1.1063 1.1069 1.1024 1.1016 1.4164 1.4155 1.4223 1.4129 1.4124 1.41 1.0938 1.4129 1.0917 1.4118 1.0948 1.4147 1.0946 1.0949 1.4118 1.0938 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">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 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">14 18 7 7 8 15 15 16 19 4 4 4 10 10 11 4 4 4 12 12 13 4 4 4 14 14 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 1 1 9 9 43 1 1 3 5 5 18 5 5 19 2 2 16 2 2 6 16 16 23 17 17 25 18 18 24 20 20 24 22 22 23 21 21 26 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 4 4 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 19 8 9 9 16 17 17 26 10 11 27 11 27 27 12 13 28 13 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 9 43 44 43 44 44 3 5 5 18 20 20 19 21 21 16 22 22 6 17 17 23 45 45 25 46 46 24 47 47 24 48 48 23 49 49 26 50 50 25 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">96.633 97.3216 119.5167 115.5137 118.4392 123.6048 119.0407 117.0731 117.9149 114.3164 111.8207 105.0988 110.7901 107.0335 107.2568 114.9039 110.827 105.8483 110.1948 107.3661 107.2759 109.6863 112.0206 110.4406 108.7491 109.1407 106.7184 110.3757 111.2084 111.063 107.6823 107.9206 108.4622 110.3012 110.4069 111.7331 108.7823 108.1572 107.3536 110.2392 111.3412 111.3738 107.3285 108.3243 108.0882 110.324 110.9564 110.8966 108.8785 108.178 107.5091 112.7497 105.137 106.2023 111.7156 110.844 109.9051 121.9539 115.0465 122.9709 119.3292 120.9001 119.646 119.5716 122.6633 117.7512 120.2446 119.507 120.2433 116.4915 119.7029 123.7946 120.0007 119.4053 120.5823 118.8828 119.8028 121.2878 119.8236 119.621 120.5515 120.1092 119.6163 120.2695 120.0342 119.675 120.2745 118.9983 120.7761 120.2235 122.6213 115.9085 121.4702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="127">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 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">15 15 15 14 14 19 19 18 18 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 17 17 15 15 17 17 15 15 16 16 26 26 19 19 4 4 4 11 11 11 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 13 13 13 28 28 28 4 4 4 12 12 12 28 28 28 4 4 4 29 29 29 30 30 30 5 5 20 20 5 5 18 18 5 5 21 21 5 5 19 19 2 2 16 16 16 16 45 45 17 17 46 46 18 18 47 47 20 20 48 48 21 21 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">14 14 14 15 15 18 18 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 19 19 26 26 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">9 43 44 3 5 16 22 6 17 10 11 27 10 11 27 12 13 28 12 13 28 14 29 30 14 29 30 1 3 1 3 18 20 18 20 19 21 19 21 2 17 25 51 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1 43 44 1 43 44 1 43 44 2 22 2 22 23 45 23 45 2 6 2 6 25 46 25 46 24 47 24 47 24 48 24 48 26 50 26 50 23 49 23 49 22 49 22 49 6 51 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-82.6519 155.4055 38.9251 -2.4568 175.6517 -33.5972 145.5883 -148.4913 32.6698 60.5822 -66.3222 177.6377 -90.6523 142.4433 26.4031 -94.5441 139.7361 23.742 55.8586 -69.8611 174.1448 -87.3281 33.532 152.3412 121.1119 -118.028 0.7812 8.0347 -173.8784 -165.6869 12.4 -128.2313 55.8408 45.6047 -130.3232 127.6198 -50.9929 -46.5091 134.8782 -178.9373 -0.1509 -1.4318 178.5588 172.6994 -67.8498 53.0442 -59.8661 59.5847 -179.5212 56.7617 176.2125 -62.8935 -53.515 -173.7743 66.8265 177.6954 57.436 -61.9631 61.2054 -59.0539 -178.4531 175.1737 -65.8218 54.9 -58.7796 60.2248 -179.0534 57.7441 176.7486 -62.5296 -56.0401 -176.7932 63.7956 175.646 54.8929 -64.5183 59.0659 -61.6872 178.9016 175.2018 -66.6476 56.2932 52.3837 170.5343 -66.5249 -63.6804 54.4702 177.411 -0.0528 -179.2322 175.9269 -3.2525 -179.7242 -0.9615 4.3607 -176.8766 1.7805 -176.969 -179.5392 1.7113 176.9476 -1.202 -1.689 -179.8386 -179.1766 0.1103 0.0088 179.2958 -2.2364 178.5716 179.0157 -0.1763 0.2551 -179.2081 178.3762 -1.087 2.1364 -179.3269 -177.1438 1.3929 -1.0258 -179.5536 178.1609 -0.3669 1.3828 -178.6073 -179.151</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.651127"
                                 y3="-1.466227"
                                 z3="0.533209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.089726"
                                 y3="0.44684"
                                 z3="-2.092982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.438458"
                                 y3="1.044049"
                                 z3="1.364661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.533089"
                                 y3="-0.326891"
                                 z3="0.193131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.49884"
                                 y3="0.12818"
                                 z3="0.493273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.601104"
                                 y3="2.806489"
                                 z3="-1.03131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.853576"
                                 y3="0.996272"
                                 z3="0.820308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.494084"
                                 y3="-0.831393"
                                 z3="-0.835433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.093325"
                                 y3="-0.446595"
                                 z3="-0.187906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.820438"
                                 y3="2.194414"
                                 z3="-0.142728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.210209"
                                 y3="0.911021"
                                 z3="1.535084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.305746"
                                 y3="-0.252537"
                                 z3="-2.248505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.404228"
                                 y3="-2.366435"
                                 z3="-0.870409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.373279"
                                 y3="-1.100906"
                                 z3="0.994126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.142098"
                                 y3="0.110615"
                                 z3="0.871517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.177697"
                                 y3="-1.062933"
                                 z3="0.030107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.178369"
                                 y3="1.389486"
                                 z3="0.34604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.916055"
                                 y3="-1.031222"
                                 z3="-1.164377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.954361"
                                 y3="1.645329"
                                 z3="-0.808964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.137178"
                                 y3="-2.23962"
                                 z3="0.797619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.075968"
                                 y3="2.403735"
                                 z3="1.311975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.551212"
                                 y3="-2.180804"
                                 z3="-1.636501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.764201"
                                 y3="-3.390126"
                                 z3="0.312095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.4556"
                                 y3="-3.36814"
                                 z3="-0.904501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.739762"
                                 y3="3.61264"
                                 z3="1.087272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.485622"
                                 y3="3.782483"
                                 z3="-0.091185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.060922"
                                 y3="1.160311"
                                 z3="1.603842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.52411"
                                 y3="-0.550859"
                                 z3="-0.481104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.630954"
                                 y3="0.537995"
                                 z3="-0.425917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.979575"
                                 y3="-1.070272"
                                 z3="-1.1025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.109567"
                                 y3="3.118669"
                                 z3="0.367124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.503618"
                                 y3="2.056953"
                                 z3="-0.990913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.816325"
                                 y3="2.349902"
                                 z3="-0.552552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.258702"
                                 y3="0.021178"
                                 z3="2.175597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.371974"
                                 y3="1.788395"
                                 z3="2.16901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.046841"
                                 y3="0.852255"
                                 z3="0.830181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.055033"
                                 y3="-0.652099"
                                 z3="-2.938878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.322789"
                                 y3="-0.489336"
                                 z3="-2.667312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.406558"
                                 y3="0.841105"
                                 z3="-2.244794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.490613"
                                 y3="-2.782327"
                                 z3="0.141073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.20644"
                                 y3="-2.792052"
                                 z3="-1.48014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.45222"
                                 y3="-2.716322"
                                 z3="-1.282222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.846772"
                                 y3="-2.064491"
                                 z3="1.272472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.408735"
                                 y3="-0.455294"
                                 z3="1.895434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.637351"
                                 y3="-2.262674"
                                 z3="1.767643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.466421"
                                 y3="2.254392"
                                 z3="2.207826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.122566"
                                 y3="-2.156271"
                                 z3="-2.566574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.717977"
                                 y3="-4.311497"
                                 z3="0.893579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.934195"
                                 y3="-4.273679"
                                 z3="-1.275291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.674538"
                                 y3="4.417411"
                                 z3="1.817954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.014366"
                                 y3="4.718281"
                                 z3="-0.306951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.3634999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2693662 0.0982111 0.0829998</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-13.97780 -10.03020 -9.97613 -9.97294 -9.96690 -9.94921 -9.94514 -9.93017 -9.92392 -9.92384 -9.92158 -9.92101 -9.92007 -9.91921 -9.91814 -9.91735 -9.91470 -9.87476 -9.87408 -9.87323 -9.87320 -7.71279 -7.69529 -5.73557 -5.73005 -5.72202 -5.71810 -5.71208 -5.70540 -1.00963 -0.91199 -0.88337 -0.83136 -0.80843 -0.76856 -0.75528 -0.74029 -0.70870 -0.70838 -0.69595 -0.68427 -0.65676 -0.63451 -0.62054 -0.61045 -0.60421 -0.59700 -0.56897 -0.55717 -0.54416 -0.53622 -0.51999 -0.51194 -0.47943 -0.46380 -0.45510 -0.44568 -0.44534 -0.43735 -0.43498 -0.41783 -0.41161 -0.40640 -0.39988 -0.39828 -0.38761 -0.38648 -0.38138 -0.37402 -0.37297 -0.36838 -0.36026 -0.35910 -0.35701 -0.34563 -0.34193 -0.33733 -0.33243 -0.33110 -0.32833 -0.31776 -0.31272 -0.30577 -0.30503 -0.29781 -0.29386 -0.29074 -0.28409 -0.27538 -0.26996 -0.26190 -0.25005 -0.23804 -0.22806 -0.21786 -0.21077 -0.18937 -0.15428</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.07018 -0.06170 -0.05637 -0.04721 -0.01922 0.01702 0.02790 0.03864 0.05127 0.07933 0.07958 0.08641 0.09069 0.09833 0.10292 0.10393 0.10973 0.11403 0.11661 0.11782 0.12292 0.12414 0.13345 0.13562 0.13704 0.13960 0.14047 0.14417 0.14808 0.15220 0.15900 0.16377 0.17067 0.17558 0.17753 0.17940 0.18364 0.18938 0.19073 0.19233 0.19524 0.20297 0.21176 0.21490 0.22136 0.22473 0.23167 0.23654 0.24012 0.24575 0.24767 0.24898 0.25341 0.25877 0.26296 0.27006 0.27646 0.28241 0.28579 0.29119 0.29688 0.30481 0.30876 0.31475 0.32002 0.32405 0.32644 0.32908 0.33306 0.33496 0.33912 0.34095 0.34651 0.35119 0.35388 0.35615 0.36019 0.36305 0.36778 0.37045 0.37539 0.38468 0.39038 0.39600 0.40108 0.40790 0.40949 0.41287 0.41758 0.42241 0.42338 0.43111 0.43469 0.44131 0.45233 0.45732 0.46062 0.46519 0.47009 0.47208 0.47487 0.49208 0.50357 0.50917 0.51743 0.52451 0.53500 0.54111 0.55270 0.55880 0.56307 0.58238 0.58479 0.59050 0.60009 0.61041 0.61728 0.62467 0.63347 0.63847 0.65151 0.66249 0.68115 0.68491 0.69373 0.70677 0.71710 0.74314 0.75118 0.76089 0.77324 0.78477 0.79924 0.81068 0.82981 0.84848 0.86993 0.87235 0.87395 0.89514 0.90123 0.91289 0.91848 0.92324 0.93613 0.94137 0.95177 0.95503 0.96763 0.97190 0.97609 0.99191 0.99888 1.00627 1.01712 1.02889 1.04079 1.05023 1.07420 1.07707 1.08576 1.11361 1.11731 1.12193 1.12607 1.13042 1.13696 1.14460 1.16367 1.16749 1.18892 1.20881 1.22515 1.23348 1.23755 1.25644 1.27664 1.28671 1.30201 1.31375 1.33515 1.36258 1.42485 1.45196 1.46201 1.47398 1.50553 1.52145 1.68230 5.11991 5.14052 5.15705 5.20022 5.27864 5.33874 7.48479 7.52736 22.28579 22.34558 22.42600 22.47940 22.49096 22.53517 22.54781 22.55584 22.57020 22.57538 22.63464 22.63899 22.64897 22.65591 22.65849 22.66564 22.67991 22.69431 22.72582 22.78401 31.52247 31.53530 31.55729 41.53756 191.75176 191.81019</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.467824"
                                 y3="-1.342595"
                                 z3="0.669798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.077073"
                                 y3="-0.136837"
                                 z3="0.68259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.29988"
                                 y3="-1.129148"
                                 z3="0.029557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.057256"
                                 y3="1.296277"
                                 z3="0.406697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.112594"
                                 y3="-1.012904"
                                 z3="-1.124587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.830827"
                                 y3="1.703781"
                                 z3="-0.715063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.384451"
                                 y3="-2.292731"
                                 z3="0.831147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.886517"
                                 y3="2.222796"
                                 z3="1.459675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.952727"
                                 y3="-2.079614"
                                 z3="-1.513444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.205269"
                                 y3="-3.366875"
                                 z3="0.430312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.981738"
                                 y3="-3.265472"
                                 z3="-0.747956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.455318"
                                 y3="3.510083"
                                 z3="1.334944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.18014"
                                 y3="3.827731"
                                 z3="0.165745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.59188"
                                 y3="1.289776"
                                 z3="1.049169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.568714"
                                 y3="-0.16696"
                                 z3="-0.420388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.545159"
                                 y3="0.249597"
                                 z3="-0.809007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.236504"
                                 y3="-1.291517"
                                 z3="-1.364218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.752488"
                                 y3="3.291901"
                                 z3="0.169641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.851036"
                                 y3="2.285172"
                                 z3="-0.815305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.097666"
                                 y3="2.336991"
                                 z3="-1.193412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.417057"
                                 y3="0.319146"
                                 z3="2.451713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.582041"
                                 y3="2.101671"
                                 z3="2.298977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.658229"
                                 y3="1.024786"
                                 z3="1.372063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.593014"
                                 y3="-0.717038"
                                 z3="-2.845266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.823512"
                                 y3="-0.93038"
                                 z3="-2.864685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.519836"
                                 y3="0.688712"
                                 z3="-2.561788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.999739"
                                 y3="-2.412394"
                                 z3="0.481666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.799919"
                                 y3="-2.570335"
                                 z3="-1.120644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.034175"
                                 y3="-2.788844"
                                 z3="-0.97843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.960911"
                                 y3="-2.299004"
                                 z3="0.909339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.430455"
                                 y3="-0.704779"
                                 z3="1.567239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.793241"
                                 y3="-2.356576"
                                 z3="1.749169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.296742"
                                 y3="1.945982"
                                 z3="2.335711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.585285"
                                 y3="-1.974418"
                                 z3="-2.400763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.247849"
                                 y3="-4.273061"
                                 z3="1.042902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.625627"
                                 y3="-4.095089"
                                 z3="-1.057823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.33134"
                                 y3="4.255751"
                                 z3="2.125525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.618606"
                                 y3="4.819942"
                                 z3="0.01688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.3634999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2646560 0.0963852 0.0812540</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= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 23005 NPrTT= 114145 LenC2= 18595 LenP2D= 55003.</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= 326 RedAO= T EigKep= 6.26D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 307 307 307 309 309 MxSgAt= 51 MxSgA2= 51.</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">-1810.58570145939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.80918951140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.776511947997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.83411205499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.024922543596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.13007563896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295963583969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.15634571596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026270077000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17192528115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015579565187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17390300830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001977727155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17401550628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112497971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17404097339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025467112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17404399829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003024903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17425728853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213290239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426423130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006942768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426051738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003713920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426490505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004387668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426505178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426505423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426505451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426505462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17426505455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-1811.17426505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.805109945479e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.546568411732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.283501361215e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      341392 IEndB=      341392 NGot=   939524096 MDV=   939305947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305947 LenY=   939199230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.98927905e-01 -5.10150421e-01 6.07466005e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007691745 -0.033358682 -0.007910982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004886299 0.008346795 -0.042537782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037868302 0.064001172 0.030985380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917636 0.008729355 -0.008178895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008588769 0.002779222 -0.007194300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002764181 0.005878904 -0.001074660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002689102 -0.005638757 0.008999452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005904966 -0.001988003 0.008074662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013312297 -0.001311484 0.001510369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295440 0.004555744 -0.002747312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898014 -0.001172898 0.004928336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002468003 0.006448829 -0.003832707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004539036 -0.001390388 0.003661237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016036651 0.004646301 0.008777302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036407485 -0.043035889 -0.021617220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004359173 0.004645481 0.007325152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444017 -0.006351365 0.005189994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003570971 -0.010329165 0.011140149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001538846 0.012443440 0.014829749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004741847 0.000162749 0.006649131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005014182 -0.004671239 0.008369869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005454575 -0.007825486 -0.005829150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001436765 -0.009933983 0.007327613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637767 -0.007905682 -0.005162072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649103 0.010291864 0.002193110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003785059 0.004674065 -0.002842406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007197695 -0.001658563 -0.006821281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010945410 -0.004336112 -0.003068814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000147488 -0.002231036 0.001617335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272853 0.001288857 0.006294158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374710 0.005864727 0.004776264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003732101 0.001911665 0.001773892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005790130 0.001123051 -0.002951076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390226 -0.004162206 0.002406567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880067 0.006441445 0.003081724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004665021 0.001898437 -0.004040707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005562233 -0.003889858 -0.004249211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006571999 -0.002650119 -0.001925187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348808 -0.000432013 -0.003606773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001334621 -0.000257671 0.004784916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005285021 -0.003002850 -0.005629611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006599828 -0.000901830 -0.003999540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002591266 0.002917646 -0.004429474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879116 -0.000312054 -0.004237263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000711400 0.001529457 -0.000194084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001684340 -0.000643045 -0.001641445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001256660 0.001563895 -0.001490297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012025 -0.002379776 0.001872229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022402 -0.003036723 -0.001368382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000276912 0.003179684 0.001656295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693034 -0.000515909 0.000355745</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064001172</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010541336</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">-1811.19988063416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.19989021892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009584757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.19989021346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025281073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000362597271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025824856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005437827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025533142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002917135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025906768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003736252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025909802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025910023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025910069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025910072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20025910070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1811.20025910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.803885241288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.479161652845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.250656896623e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      341392 IEndB=      341392 NGot=   939524096 MDV=   939305947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305947 LenY=   939199230</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="326">-88.110507 -88.094538 -18.764880 -14.070547 -14.015864 -13.974765 -10.034100 -9.982462 -9.976844 -9.971520 -9.956365 -9.950240 -9.936888 -9.927871 -9.926398 -9.925962 -9.925309 -9.923871 -9.921946 -9.921882 -9.919827 -9.918164 -9.876979 -9.876538 -9.875421 -9.875197 -7.711717 -7.695509 -5.734715 -5.730082 -5.720946 -5.718405 -5.713280 -5.705770 -0.980018 -0.905975 -0.881503 -0.828497 -0.799083 -0.752321 -0.748536 -0.725142 -0.706182 -0.703971 -0.693714 -0.678341 -0.652813 -0.629702 -0.612432 -0.605163 -0.602756 -0.593805 -0.569282 -0.554945 -0.546163 -0.536726 -0.520396 -0.507737 -0.477032 -0.462268 -0.455365 -0.446231 -0.438068 -0.432368 -0.430183 -0.415875 -0.407480 -0.401137 -0.396334 -0.390201 -0.382312 -0.379546 -0.378736 -0.373682 -0.371765 -0.364665 -0.360928 -0.352006 -0.349597 -0.341336 -0.340646 -0.335404 -0.331474 -0.329215 -0.327635 -0.319201 -0.311656 -0.302081 -0.299658 -0.297363 -0.289362 -0.287765 -0.280459 -0.277186 -0.272848 -0.259929 -0.249181 -0.235314 -0.228594 -0.219553 -0.212495 -0.197325 -0.147390 -0.075521 -0.064541 -0.061612 -0.054375 -0.032700 -0.005616 0.004028 0.015991 0.025471 0.071831 0.075828 0.077521 0.093889 0.095998 0.102538 0.104878 0.109781 0.113285 0.116454 0.121565 0.123313 0.126843 0.127897 0.130261 0.131562 0.133706 0.140365 0.140879 0.142882 0.145591 0.157581 0.164138 0.170617 0.174324 0.175698 0.181812 0.182975 0.183532 0.186095 0.190605 0.194662 0.197303 0.200516 0.210670 0.218034 0.220189 0.227715 0.229302 0.232082 0.238471 0.240896 0.247681 0.251222 0.255860 0.263522 0.268869 0.269907 0.274616 0.282624 0.289429 0.293147 0.300583 0.302371 0.312382 0.315451 0.320095 0.324663 0.328908 0.330060 0.335070 0.336338 0.337746 0.339971 0.345862 0.347978 0.354405 0.356684 0.357953 0.363721 0.366065 0.369662 0.376989 0.387359 0.392663 0.397117 0.399502 0.400774 0.408737 0.412957 0.414787 0.415915 0.424573 0.425991 0.432616 0.438415 0.445906 0.451912 0.457886 0.462103 0.464515 0.474221 0.478613 0.494119 0.499195 0.512124 0.520926 0.529085 0.537083 0.543386 0.543782 0.563705 0.567065 0.574037 0.578471 0.588553 0.592083 0.600761 0.611302 0.614429 0.628606 0.646561 0.660336 0.672788 0.678683 0.688753 0.699559 0.705575 0.731260 0.739938 0.746143 0.762434 0.783912 0.792721 0.802596 0.823736 0.835107 0.852192 0.868071 0.872011 0.880331 0.896179 0.903292 0.910372 0.917553 0.929529 0.934535 0.944624 0.953926 0.961056 0.972099 0.972872 0.991002 1.000008 1.002736 1.010889 1.026016 1.044479 1.049553 1.071253 1.079338 1.093190 1.105357 1.113525 1.115150 1.120647 1.129707 1.136975 1.142223 1.154903 1.165634 1.178655 1.182298 1.198491 1.216299 1.225404 1.235809 1.249866 1.277648 1.285475 1.298596 1.329574 1.351661 1.421880 1.444245 1.446004 1.462626 1.480608 1.521132 1.689467 5.119662 5.133788 5.143240 5.174482 5.245346 5.299868 7.458074 7.493262 22.274224 22.341987 22.409412 22.480297 22.481485 22.530431 22.539213 22.548963 22.561336 22.568194 22.623436 22.633983 22.642032 22.642818 22.653284 22.662447 22.664654 22.679900 22.709266 22.764252 31.515369 31.529202 31.552804 41.537061 191.712511 191.761503</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.803885241288D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 09:49:17 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">S S O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
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                  </module>
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               <property dictRef="cc:popanal">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="326">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">S S O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.18257574e-01 -5.22088956e-01 7.94252664e-01</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1811.2002591</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.622E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.551E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.2595241,4.2775152,-4.5370394,5.8550041,-5.1401838,5.5851042</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H25N3O1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2182576 -0.522089 0.7942527</array>
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               </module>
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                        id="a8"
                        x3="5.68740691"
                        y3="-0.6904712"
                        z3="-0.83921325"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17304489"
                        y3="-0.61161727"
                        z3="-0.49556418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.83842351"
                        y3="2.33160908"
                        z3="-0.37279694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.62441009"
                        y3="1.14387032"
                        z3="1.74774887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.65040112"
                        y3="-0.38919402"
                        z3="-2.36758364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.8952663"
                        y3="-2.20680032"
                        z3="-0.59781883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.46782417"
                        y3="-1.34259511"
                        z3="0.66979818"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.07707331"
                        y3="-0.13683701"
                        z3="0.68259039"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.29987955"
                        y3="-1.12914812"
                        z3="0.02955734"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05725644"
                        y3="1.29627709"
                        z3="0.40669706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.11259428"
                        y3="-1.01290406"
                        z3="-1.12458749"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83082741"
                        y3="1.7037807"
                        z3="-0.71506297"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.38445147"
                        y3="-2.29273127"
                        z3="0.83114749"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.88651675"
                        y3="2.22279569"
                        z3="1.45967491"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.95272747"
                        y3="-2.07961357"
                        z3="-1.51344435"/>
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                        id="a23"
                        x3="-3.20526925"
                        y3="-3.36687538"
                        z3="0.43031239"/>
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                        id="a24"
                        x3="-3.98173753"
                        y3="-3.26547229"
                        z3="-0.74795596"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.45531838"
                        y3="3.5100835"
                        z3="1.3349436"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.1801404"
                        y3="3.82773146"
                        z3="0.1657448"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.5918799"
                        y3="1.28977552"
                        z3="1.04916868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.56871406"
                        y3="-0.1669601"
                        z3="-0.42038833"/>
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                        id="a29"
                        x3="2.54515852"
                        y3="0.24959701"
                        z3="-0.80900682"/>
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                        id="a30"
                        x3="3.236504"
                        y3="-1.29151734"
                        z3="-1.36421833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.75248811"
                        y3="3.29190108"
                        z3="0.16964121"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.8510363"
                        y3="2.28517208"
                        z3="-0.81530542"/>
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                        id="a33"
                        x3="4.09766567"
                        y3="2.33699052"
                        z3="-1.19341179"/>
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                        id="a34"
                        x3="5.41705684"
                        y3="0.31914628"
                        z3="2.45171326"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.58204137"
                        y3="2.10167054"
                        z3="2.29897666"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.65822933"
                        y3="1.02478551"
                        z3="1.37206301"/>
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                        id="a37"
                        x3="6.59301351"
                        y3="-0.71703839"
                        z3="-2.84526555"/>
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                        id="a38"
                        x3="4.82351203"
                        y3="-0.93037965"
                        z3="-2.86468511"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.51983562"
                        y3="0.68871216"
                        z3="-2.56178823"/>
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                        id="a40"
                        x3="5.99973924"
                        y3="-2.41239359"
                        z3="0.48166595"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.7999187"
                        y3="-2.57033507"
                        z3="-1.12064352"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.03417516"
                        y3="-2.78884395"
                        z3="-0.97843045"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.96091104"
                        y3="-2.29900395"
                        z3="0.90933892"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.43045478"
                        y3="-0.70477928"
                        z3="1.56723906"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.79324102"
                        y3="-2.35657627"
                        z3="1.74916894"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.29674221"
                        y3="1.94598204"
                        z3="2.33571129"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.58528494"
                        y3="-1.97441807"
                        z3="-2.40076307"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.24784886"
                        y3="-4.27306144"
                        z3="1.0429021"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.62562715"
                        y3="-4.09508851"
                        z3="-1.05782341"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.33133952"
                        y3="4.25575141"
                        z3="2.12552455"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.61860582"
                        y3="4.81994199"
                        z3="0.01687965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.3634999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25N3OS2)]</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="0.66496"
                        y3="-1.79998"
                        z3="0.26802"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.09861"
                        y3="0.53354"
                        z3="-2.11327"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61976"
                        y3="0.81045"
                        z3="1.1276"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.51696"
                        y3="-0.18965"
                        z3="-0.07458"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.45825"
                        y3="-0.01664"
                        z3="0.41968"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.37922"
                        y3="2.93031"
                        z3="-0.84311"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.59188"
                        y3="1.13845"
                        z3="0.5954"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.68741"
                        y3="-0.69047"
                        z3="-0.83921"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.17305"
                        y3="-0.61162"
                        z3="-0.49556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.83842"
                        y3="2.33161"
                        z3="-0.3728"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.62441"
                        y3="1.14387"
                        z3="1.74775"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.6504"
                        y3="-0.38919"
                        z3="-2.36758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.89527"
                        y3="-2.2068"
                        z3="-0.59782"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.46782"
                        y3="-1.3426"
                        z3="0.6698"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.07707"
                        y3="-0.13684"
                        z3="0.68259"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.29988"
                        y3="-1.12915"
                        z3="0.02956"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.05726"
                        y3="1.29628"
                        z3="0.4067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.11259"
                        y3="-1.0129"
                        z3="-1.12459"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83083"
                        y3="1.70378"
                        z3="-0.71506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.38445"
                        y3="-2.29273"
                        z3="0.83115"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.88652"
                        y3="2.2228"
                        z3="1.45968"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.95273"
                        y3="-2.07961"
                        z3="-1.51344"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.20527"
                        y3="-3.36688"
                        z3="0.43031"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.98174"
                        y3="-3.26547"
                        z3="-0.74796"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.45532"
                        y3="3.51008"
                        z3="1.33494"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.18014"
                        y3="3.82773"
                        z3="0.16575"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.59188"
                        y3="1.28978"
                        z3="1.04917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.56871"
                        y3="-0.16696"
                        z3="-0.42039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.54516"
                        y3="0.2496"
                        z3="-0.80901"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.2365"
                        y3="-1.29152"
                        z3="-1.36422"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.75249"
                        y3="3.2919"
                        z3="0.16964"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.85104"
                        y3="2.28517"
                        z3="-0.81531"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.09767"
                        y3="2.33699"
                        z3="-1.19341"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.41706"
                        y3="0.31915"
                        z3="2.45171"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.58204"
                        y3="2.10167"
                        z3="2.29898"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.65823"
                        y3="1.02479"
                        z3="1.37206"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.59301"
                        y3="-0.71704"
                        z3="-2.84527"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.82351"
                        y3="-0.93038"
                        z3="-2.86469"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.51984"
                        y3="0.68871"
                        z3="-2.56179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.99974"
                        y3="-2.41239"
                        z3="0.48167"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.79992"
                        y3="-2.57034"
                        z3="-1.12064"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.03418"
                        y3="-2.78884"
                        z3="-0.97843"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.96091"
                        y3="-2.2990"
                        z3="0.90934"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.43046"
                        y3="-0.70478"
                        z3="1.56724"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.79324"
                        y3="-2.35658"
                        z3="1.74917"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.29674"
                        y3="1.94598"
                        z3="2.33571"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.58528"
                        y3="-1.97442"
                        z3="-2.40076"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.24785"
                        y3="-4.27306"
                        z3="1.0429"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.62563"
                        y3="-4.09509"
                        z3="-1.05782"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.33134"
                        y3="4.25575"
                        z3="2.12553"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.61861"
                        y3="4.81994"
                        z3="0.01688"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 3 O 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">362.3634999999997</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/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/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-1935.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=000118873-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">000118873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">32 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000237 0.000069 0.069336 0.023997</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.599701e-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">2613.4193388771</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">748</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25N3OS2</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="-0.376898"
                                 y3="-1.68844"
                                 z3="-0.65667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.500591"
                                 y3="0.184907"
                                 z3="1.938707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.295691"
                                 y3="1.021375"
                                 z3="-1.110021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.181037"
                                 y3="-0.07929"
                                 z3="0.041605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.781246"
                                 y3="0.058082"
                                 z3="-0.598436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.801278"
                                 y3="2.742022"
                                 z3="1.040216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.243785"
                                 y3="1.336701"
                                 z3="-0.415966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.341687"
                                 y3="-0.669572"
                                 z3="0.755677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.836245"
                                 y3="-0.585066"
                                 z3="0.353244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.437409"
                                 y3="2.372282"
                                 z3="0.729414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.306299"
                                 y3="1.536901"
                                 z3="-1.522781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.257135"
                                 y3="-0.605987"
                                 z3="2.310303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.590103"
                                 y3="-2.127192"
                                 z3="0.292684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.179046"
                                 y3="-1.142229"
                                 z3="-0.930264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.391187"
                                 y3="0.00468"
                                 z3="-0.83529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.607642"
                                 y3="-1.116135"
                                 z3="-0.407384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.409885"
                                 y3="1.342455"
                                 z3="-0.403699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.453268"
                                 y3="-1.192384"
                                 z3="0.726269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.222106"
                                 y3="1.55966"
                                 z3="0.743444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.644502"
                                 y3="-2.144985"
                                 z3="-1.378843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.232091"
                                 y3="2.421888"
                                 z3="-1.297883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.279168"
                                 y3="-2.321126"
                                 z3="0.923082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.451251"
                                 y3="-3.282549"
                                 z3="-1.170752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.260962"
                                 y3="-3.376486"
                                 z3="-0.014445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.832944"
                                 y3="3.664422"
                                 z3="-0.995749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.595682"
                                 y3="3.786485"
                                 z3="0.18604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.253083"
                                 y3="1.537274"
                                 z3="-0.871026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.221803"
                                 y3="-0.072236"
                                 z3="0.447836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.180933"
                                 y3="0.206565"
                                 z3="0.775219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.891852"
                                 y3="-1.388388"
                                 z3="1.109837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.344306"
                                 y3="3.402425"
                                 z3="0.337085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.438649"
                                 y3="2.277296"
                                 z3="1.189685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.675095"
                                 y3="2.238744"
                                 z3="1.518848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.136474"
                                 y3="0.825726"
                                 z3="-2.349896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.257026"
                                 y3="2.566721"
                                 z3="-1.922875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.332155"
                                 y3="1.380726"
                                 z3="-1.138945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.193835"
                                 y3="-0.985681"
                                 z3="2.76042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.429715"
                                 y3="-1.23175"
                                 z3="2.694406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.097125"
                                 y3="0.427046"
                                 z3="2.662273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.727947"
                                 y3="-2.16356"
                                 z3="-0.801915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.488469"
                                 y3="-2.54974"
                                 z3="0.780837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.732532"
                                 y3="-2.776159"
                                 z3="0.55447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.699821"
                                 y3="-2.041669"
                                 z3="-1.297732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.151232"
                                 y3="-0.375617"
                                 z3="-1.720921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.027726"
                                 y3="-2.057067"
                                 z3="-2.277858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.613059"
                                 y3="2.292933"
                                 z3="-2.187866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.937381"
                                 y3="-2.36425"
                                 z3="1.796825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.4570"
                                 y3="-4.085165"
                                 z3="-1.915081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.893985"
                                 y3="-4.255309"
                                 z3="0.146257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.704796"
                                 y3="4.524226"
                                 z3="-1.65962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.060259"
                                 y3="4.736148"
                                 z3="0.471004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 3 O 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">362.3634999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25N3OS2/c1-14(2)22(15(3)4)12-13-25-20(24)23-16-8-5-6-10-18(16)26-19-17(23)9-7-11-21-19/h5-11,14-15H,12-13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,13,23,24,25,20,21,22,26,9,14,7,8,16,17,18,19,15,6,4,5,3,1,2/E:(1,2,3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:51SSO1NNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s7;s7;s8;s8;s1s9;s1s3s5;s5;s5;s2s16;s2s6s17;s16;s17;s18;s20;s22s23;s21;s6s25;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2646561 0.0963852 0.0812540</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= 23005 NPrTT= 114145 LenC2= 18595 LenP2D= 55003.</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= 326 RedAO= T EigKep= 6.26D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 307 307 309 309 309 MxSgAt= 51 MxSgA2= 51.</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">-1810.62215358955</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.63794306735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.984210522194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1810.68088307938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.042940012027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.16066532930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479782249916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.17024068457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009575355280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.19787875671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027638072133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.19968149975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001802743039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.19998637375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304874002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20007145055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085076800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20009388784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022437287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20010182119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007933357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020073539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098914194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020710498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006369598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020362596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003479026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020817188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004545923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020823993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020824200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020824283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020824301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1811.20020824297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1811.20020824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.803885652873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.479162627214e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.250657427221e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      341932 IEndB=      341932 NGot=   939524096 MDV=   939305407</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305407 LenY=   939198690</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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="1">IDoAtm=1</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= 939523256 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 6.32D+02 7.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 1.98D+02 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.27D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 1.20D-03 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.66D-07 2.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.74D-11 4.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 4.44D-15 7.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 727 with 156 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 286.38 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">310.511 -5.610 329.533 28.283 -0.260 219.089</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.331 -22.363 631.585 97.389 -5.491 444.398</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">PT8913S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 10:26:44 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.11052 -88.09453 -18.76488 -14.07055 -14.01584 -13.97475 -10.03410 -9.98244 -9.97683 -9.97152 -9.95637 -9.95023 -9.93687 -9.92786 -9.92640 -9.92596 -9.92531 -9.92387 -9.92194 -9.92187 -9.91982 -9.91816 -9.87699 -9.87655 -9.87540 -9.87519 -7.71172 -7.69550 -5.73472 -5.73009 -5.72096 -5.71840 -5.71327 -5.70576 -0.98001 -0.90597 -0.88149 -0.82849 -0.79908 -0.75232 -0.74853 -0.72514 -0.70618 -0.70397 -0.69371 -0.67834 -0.65281 -0.62970 -0.61244 -0.60516 -0.60275 -0.59380 -0.56928 -0.55494 -0.54616 -0.53672 -0.52039 -0.50773 -0.47703 -0.46226 -0.45536 -0.44623 -0.43806 -0.43237 -0.43018 -0.41587 -0.40748 -0.40114 -0.39633 -0.39020 -0.38231 -0.37953 -0.37873 -0.37368 -0.37176 -0.36466 -0.36092 -0.35201 -0.34960 -0.34134 -0.34065 -0.33540 -0.33147 -0.32922 -0.32763 -0.31920 -0.31166 -0.30208 -0.29966 -0.29736 -0.28936 -0.28777 -0.28046 -0.27719 -0.27285 -0.25993 -0.24918 -0.23531 -0.22859 -0.21954 -0.21249 -0.19733 -0.14738</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="223">-0.07552 -0.06453 -0.06161 -0.05438 -0.03269 -0.00562 0.00403 0.01600 0.02547 0.07184 0.07583 0.07752 0.09389 0.09600 0.10254 0.10490 0.10979 0.11329 0.11647 0.12156 0.12332 0.12685 0.12790 0.13027 0.13158 0.13370 0.14037 0.14088 0.14290 0.14560 0.15758 0.16414 0.17062 0.17434 0.17570 0.18182 0.18298 0.18354 0.18610 0.19061 0.19467 0.19731 0.20053 0.21068 0.21803 0.22019 0.22772 0.22930 0.23208 0.23848 0.24092 0.24772 0.25124 0.25587 0.26353 0.26889 0.26994 0.27465 0.28265 0.28946 0.29318 0.30060 0.30238 0.31237 0.31547 0.32011 0.32470 0.32893 0.33007 0.33507 0.33635 0.33775 0.33998 0.34588 0.34804 0.35442 0.35669 0.35796 0.36371 0.36607 0.36966 0.37699 0.38736 0.39271 0.39713 0.39951 0.40078 0.40876 0.41297 0.41485 0.41593 0.42459 0.42600 0.43264 0.43842 0.44592 0.45192 0.45788 0.46210 0.46451 0.47423 0.47863 0.49412 0.49920 0.51211 0.52097 0.52910 0.53711 0.54340 0.54378 0.56371 0.56708 0.57405 0.57847 0.58857 0.59212 0.60076 0.61130 0.61444 0.62863 0.64658 0.66034 0.67279 0.67866 0.68875 0.69956 0.70562 0.73121 0.73997 0.74618 0.76245 0.78392 0.79269 0.80263 0.82376 0.83508 0.85222 0.86808 0.87202 0.88035 0.89620 0.90331 0.91037 0.91757 0.92953 0.93453 0.94461 0.95393 0.96107 0.97210 0.97288 0.99103 1.00003 1.00277 1.01091 1.02602 1.04449 1.04956 1.07127 1.07938 1.09320 1.10536 1.11352 1.11515 1.12062 1.12972 1.13698 1.14222 1.15490 1.16563 1.17865 1.18231 1.19849 1.21631 1.22540 1.23581 1.24986 1.27765 1.28548 1.29860 1.32957 1.35166 1.42188 1.44427 1.44601 1.46264 1.48064 1.52113 1.68947 5.11966 5.13378 5.14323 5.17448 5.24535 5.29987 7.45807 7.49327 22.27423 22.34200 22.40941 22.48030 22.48150 22.53044 22.53922 22.54897 22.56134 22.56821 22.62345 22.63399 22.64203 22.64282 22.65328 22.66245 22.66466 22.67991 22.70928 22.76425 31.51539 31.52920 31.55282 41.53707 191.71252 191.76150</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">S S O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">0.161143 0.308370 -0.211881 -0.126267 -0.300814 0.046507 -0.053223 -0.029551 -0.324510 -0.690234 -0.685970 -0.697617 -0.692039 -0.671663 -0.116487 0.457451 0.482368 -0.360940 -0.503781 -0.297150 -0.225822 -0.253127 -0.222917 -0.236451 -0.166906 -0.364149 0.229181 0.198358 0.245725 0.212436 0.211082 0.204943 0.220522 0.226374 0.208467 0.199330 0.210479 0.204601 0.238842 0.227225 0.203931 0.206666 0.271650 0.290432 0.272142 0.281731 0.254689 0.235901 0.236458 0.234911 0.249585</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S S O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.161143 0.308370 -0.211881 -0.126267 -0.300814 0.046507 0.175958 0.168807 0.133651 -0.053687 -0.051799 -0.043695 -0.054217 -0.109581 -0.116487 0.457451 0.482368 -0.360940 -0.503781 -0.025008 0.055909 0.001562 0.012984 0.000007 0.068005 -0.114564</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.51277527e-01 -3.90873231e-01 -8.57632582e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.10511173e+02 -5.60971404e+00 3.29533316e+02 2.82825256e+01 -2.59981085e-01 2.19089120e+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">-5.1799 -4.0054 -1.5776 -0.0013 0.0006 0.0007 14.9808 15.2128 18.8085</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">14.6825 15.1076 18.5335 44.8289 51.9439 59.1848 61.2217 72.9257 87.9500 91.8468 116.1461 129.4706 154.5171 170.4427 198.1766 206.9832 212.8171 226.8746 237.2175 244.3317 257.7975 264.0561 272.6015 292.4162 302.3288 326.8617 331.3325 356.6775 375.2758 378.9558 387.8627 390.1836 424.2685 447.4402 456.4605 475.7078 488.9981 507.1914 519.0429 527.8887 542.7814 550.6741 606.1698 625.1714 649.3116 652.2687 675.0465 702.6708 705.5079 722.7608 740.7452 744.1301 760.9462 793.5837 821.9470 833.1636 863.1032 877.2111 905.2888 906.1993 922.4460 923.6634 925.9560 934.2851 945.8121 967.9195 972.7188 984.4909 1025.0587 1026.6651 1037.1606 1043.8339 1046.6509 1055.3147 1062.6566 1117.1672 1120.4547 1124.0510 1126.0367 1130.9891 1149.3266 1159.2648 1163.0356 1174.2487 1212.3249 1222.4000 1225.5214 1247.0924 1255.0196 1264.3144 1295.4834 1297.1633 1305.4553 1313.2066 1327.5774 1353.6714 1367.0468 1368.7883 1372.0488 1376.2778 1385.0592 1388.5309 1397.9110 1400.8263 1415.7132 1422.6030 1429.4466 1457.2196 1460.2986 1463.3262 1463.5825 1467.5721 1473.3735 1477.4423 1480.8382 1485.3561 1487.6292 1545.3237 1562.8279 1580.9691 1585.5337 1601.0110 2947.3415 2971.4140 2972.0651 2976.9684 2979.6183 2988.7790 3001.5228 3040.5166 3046.0633 3060.7358 3062.8782 3070.6883 3071.8062 3076.2171 3086.4594 3088.5636 3095.8702 3123.8120 3138.3668 3144.2369 3149.7642 3162.1522 3168.2477 3175.0220 3193.5692</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.6075 5.3264 3.7411 3.3482 3.6214 6.0682 5.3154 4.4001 3.4589 7.0373 3.2794 4.5162 5.3200 3.8444 1.1065 1.0885 3.7173 2.8201 2.0234 1.4769 2.4618 1.3168 4.9736 2.5353 3.7240 2.7029 5.5785 7.4620 5.6282 3.5224 8.8846 2.1939 13.7033 3.6744 5.0934 3.0321 5.4691 3.0537 4.2099 7.7842 5.2515 2.4967 6.7794 9.4570 5.3013 5.4788 7.7857 4.4254 3.6721 4.3354 1.2944 3.8796 1.2904 1.8397 3.4206 2.4664 1.3476 2.4247 1.2727 1.3164 1.3151 1.6042 1.3693 3.7711 1.4394 1.8186 1.3982 1.3272 3.7479 4.0556 3.5862 2.0734 2.2914 2.4455 2.2664 2.2647 1.9301 2.0367 2.3179 1.7118 1.8107 1.9506 1.8922 1.0595 2.5647 1.7223 1.4795 3.1989 1.5292 1.6608 1.3527 2.5504 1.1790 1.3043 10.0088 1.2716 1.3363 1.2271 1.2119 10.1843 1.2169 1.2099 1.2839 2.4671 1.1109 2.1596 2.3145 1.0519 1.0522 2.6022 1.0599 1.0562 1.0542 1.0480 1.0559 1.0508 1.0545 5.9730 6.2404 8.8046 7.3214 7.5642 1.0670 1.0348 1.0354 1.0365 1.0365 1.0846 1.0839 1.0571 1.0944 1.0990 1.0992 1.0982 1.0986 1.1000 1.1000 1.0998 1.0985 1.1078 1.0856 1.0887 1.0902 1.0951 1.0949 1.1007 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0006 0.0007 0.0008 0.0040 0.0058 0.0125 0.0117 0.0138 0.0158 0.0350 0.0261 0.0446 0.0748 0.0658 0.0256 0.0275 0.0992 0.0855 0.0671 0.0519 0.0964 0.0541 0.2178 0.1277 0.2005 0.1701 0.3608 0.5593 0.4670 0.2980 0.7875 0.1968 1.4533 0.4334 0.6253 0.4043 0.7705 0.4628 0.6682 1.2780 0.9116 0.4461 1.4677 2.1777 1.3168 1.3734 2.0903 1.2874 1.0769 1.3344 0.4185 1.2657 0.4402 0.6826 1.3616 1.0087 0.5915 1.0993 0.6146 0.6369 0.6593 0.8064 0.6917 1.9394 0.7586 1.0038 0.7795 0.7579 2.3203 2.5186 2.2729 1.3310 1.4789 1.6046 1.5079 1.6653 1.4277 1.5161 1.7316 1.2901 1.4092 1.5445 1.5080 0.8608 2.2208 1.5163 1.3092 2.9312 1.4191 1.5642 1.3375 2.5284 1.1838 1.3253 10.3933 1.3729 1.4713 1.3546 1.3442 11.3656 1.3754 1.3744 1.4782 2.8524 1.3118 2.5751 2.7864 1.3161 1.3221 3.2830 1.3377 1.3402 1.3484 1.3478 1.3643 1.3660 1.3750 8.4040 8.9802 12.9660 10.8441 11.4235 5.4610 5.3832 5.3885 5.4120 5.4216 5.7085 5.7531 5.7580 5.9829 6.0660 6.0755 6.1012 6.1076 6.1328 6.1740 6.1813 6.2031 6.3689 6.3001 6.3412 6.3724 6.4515 6.4756 6.5373 6.5943</array>
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               <property>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
