<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202023</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.3454"
                        y3="-1.21029"
                        z3="0.04061"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.64795"
                        y3="-0.59307"
                        z3="0.00484"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.18414"
                        y3="-1.16923"
                        z3="-1.27292"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.62767"
                        y3="-0.77039"
                        z3="1.12784"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.49608"
                        y3="-0.46292"
                        z3="-1.65316"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-5.94796"
                        y3="-0.06053"
                        z3="0.78314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.5343"
                        y3="-0.58987"
                        z3="-0.5314"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32142"
                        y3="-1.2080"
                        z3="0.35334"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.24079"
                        y3="-0.41715"
                        z3="-0.38494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.58805"
                        y3="-0.05138"
                        z3="-0.65898"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.42441"
                        y3="1.2916"
                        z3="-0.00919"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.90233"
                        y3="-0.74873"
                        z3="-0.43692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.35212"
                        y3="2.43869"
                        z3="-0.81537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.10947"
                        y3="-2.00096"
                        z3="-1.04457"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.32894"
                        y3="1.42193"
                        z3="1.38607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.9294"
                        y3="-0.18124"
                        z3="0.33062"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.18282"
                        y3="3.6982"
                        z3="-0.23297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.31958"
                        y3="-2.67504"
                        z3="-0.87126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.15907"
                        y3="2.68247"
                        z3="1.96245"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.14076"
                        y3="-0.85968"
                        z3="0.49772"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.08472"
                        y3="3.82304"
                        z3="1.15557"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.33885"
                        y3="-2.10721"
                        z3="-0.09908"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.34931"
                        y3="-2.26669"
                        z3="-1.21271"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.42576"
                        y3="-0.99833"
                        z3="-2.06736"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.18695"
                        y3="-0.30715"
                        z3="2.0376"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.82295"
                        y3="-1.83834"
                        z3="1.36371"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.88785"
                        y3="-0.8865"
                        z3="-2.59506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.29134"
                        y3="0.60876"
                        z3="-1.85006"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.7642"
                        y3="1.02947"
                        z3="0.69532"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.66778"
                        y3="-0.19216"
                        z3="1.61064"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.4499"
                        y3="-0.02869"
                        z3="-0.79373"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.84274"
                        y3="-1.64569"
                        z3="-0.4143"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.26668"
                        y3="-2.2907"
                        z3="0.10361"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.15487"
                        y3="-1.13166"
                        z3="1.45214"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.24811"
                        y3="0.6458"
                        z3="-0.07081"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.39523"
                        y3="-0.4287"
                        z3="-1.47799"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.40696"
                        y3="0.03099"
                        z3="-1.76266"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.43071"
                        y3="2.35413"
                        z3="-1.89774"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.3240"
                        y3="-2.45562"
                        z3="-1.64891"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.38385"
                        y3="0.53624"
                        z3="2.02198"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.79476"
                        y3="0.7939"
                        z3="0.79897"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.12669"
                        y3="4.58311"
                        z3="-0.86469"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.46931"
                        y3="-3.64675"
                        z3="-1.33896"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.08199"
                        y3="2.77653"
                        z3="3.04456"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.93145"
                        y3="-0.41078"
                        z3="1.09667"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.95009"
                        y3="4.80335"
                        z3="1.60785"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.28066"
                        y3="-2.63468"
                        z3="0.0348"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2856999999998</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/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-20224.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=000202023.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202023</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 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="47">31.9720718 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="47">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 10 3 4 8 5 23 24 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 37 13 15 14 16 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8238 1.8376 1.5007 1.5008 1.5031 1.5377 1.1115 1.1115 1.5381 1.112 1.111 1.5337 1.1046 1.1087 1.5336 1.1089 1.1046 1.1055 1.1062 1.5291 1.1125 1.114 1.1084 1.104 1.5009 1.5043 1.1215 1.4039 1.4046 1.4072 1.4022 1.3979 1.0885 1.396 1.0904 1.3964 1.0917 1.3984 1.0901 1.3976 1.0887 1.3992 1.0887 1.3991 1.0889 1.397 1.0888 1.088 1.0877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">9 3 3 4 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 1 1 1 8 8 35 1 1 1 11 11 12 10 10 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">10 4 8 8 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 37 12 37 37 13 15 15 14 16 16 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">103.0054 111.0079 110.8343 110.7495 109.817 112.7105 107.8026 109.8856 109.5569 106.9736 109.7624 107.7124 112.7791 109.3471 109.897 107.2432 111.0176 109.7134 109.2906 110.6 109.5668 106.5425 111.1597 109.218 109.6618 109.5572 110.5994 106.5265 109.8484 110.1869 110.1931 110.1724 110.2007 106.1829 107.4663 112.9258 109.4275 111.1119 109.5807 106.3061 106.0843 110.8953 110.3739 110.7613 111.9479 106.841 109.0122 104.0199 108.1677 116.4972 110.0444 108.6872 119.2171 121.3661 119.4137 118.5142 122.2181 119.2562 120.2093 120.2523 119.5381 120.2439 120.2881 119.4667 120.135 119.9951 119.8695 120.2355 120.4478 119.3161 120.192 119.7903 120.0177 120.2675 119.7911 119.9413 120.2852 119.7856 119.9291 120.3322 119.6548 120.013 119.7643 120.1447 120.091 119.6613 120.1248 120.214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">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 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">10 10 10 9 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 1 1 12 12 37 37 1 1 11 11 37 37 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 38 38 12 12 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">8 35 36 11 12 37 5 23 24 5 23 24 6 25 26 6 25 26 9 33 34 9 33 34 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 1 35 36 1 35 36 1 35 36 13 15 13 15 13 15 14 16 14 16 14 16 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-171.3408 -51.0118 67.1906 60.3109 -174.7698 -59.3336 59.9958 -62.876 179.2987 -176.4862 60.642 -57.1833 -59.8305 -178.7964 63.064 176.603 57.6371 -60.5025 85.7045 -37.1881 -155.3799 -150.6291 86.4783 -31.7136 -57.5907 179.858 63.3797 66.9327 -55.6186 -172.0969 -175.813 61.6357 -54.8426 57.3838 -63.6176 179.9943 175.3388 54.3374 -62.0507 -67.1968 171.8018 55.4137 55.1784 176.7349 -66.4175 177.2147 -61.2287 55.6189 -65.6292 55.9274 172.7749 -55.1295 -176.6948 66.4618 65.6725 -55.8928 -172.7362 -177.1972 61.2376 -55.6058 -179.056 60.528 -58.603 -55.0529 -175.4689 65.4001 62.1269 -58.2891 -177.4202 -130.8834 48.474 111.8529 -68.7897 -12.409 166.9485 61.0296 -120.2119 -178.9928 -0.2342 -54.0396 124.7189 179.1906 -1.0084 -0.1795 179.6214 -179.138 0.6369 0.2182 179.9931 179.4956 -0.9147 0.6995 -179.7108 -179.2807 0.4278 -0.5311 179.1774 0.0112 -179.9419 -179.7911 0.2557 -0.4004 179.5656 -179.9934 -0.0274 -0.089 179.7715 -179.8642 -0.0037 0.0631 -179.927 -179.6487 0.3612 0.1195 -179.8231 -179.9275 0.1299 -0.0733 179.9724 179.9608 0.0064 -0.0806 179.862 -179.9409 0.0017 0.2423 -179.8034 -179.7677 0.1867</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 86441 LenC2= 14577 LenP2D= 44472.</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= 278 RedAO= T EigKep= 9.00D-04 NBF= 278</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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 16 out of a maximum of 276</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="135">0.00074 0.00276 0.00395 0.00488 0.00541 0.00586 0.00749 0.00815 0.01296 0.01443 0.01577 0.01696 0.02009 0.02058 0.02073 0.02082 0.02092 0.02104 0.02111 0.02112 0.02114 0.02117 0.02118 0.02122 0.02125 0.02129 0.02142 0.02184 0.02259 0.02906 0.04039 0.04312 0.04449 0.04688 0.04900 0.04975 0.05084 0.05183 0.05382 0.05542 0.05665 0.05831 0.06230 0.06338 0.06647 0.07899 0.07929 0.07981 0.08465 0.08640 0.08931 0.08974 0.09060 0.09200 0.10803 0.11953 0.12200 0.12687 0.13618 0.15228 0.15671 0.15862 0.15983 0.15992 0.15999 0.16000 0.16001 0.16004 0.16009 0.16064 0.16106 0.17309 0.18560 0.19187 0.21191 0.21342 0.21893 0.22000 0.22008 0.22026 0.22060 0.23202 0.23326 0.23605 0.24165 0.24986 0.25954 0.27491 0.28262 0.28358 0.28764 0.29246 0.29984 0.31263 0.31594 0.31626 0.32000 0.32201 0.32225 0.32396 0.32417 0.32482 0.32671 0.32735 0.32747 0.32833 0.33002 0.33112 0.33177 0.33202 0.33288 0.33559 0.34119 0.34657 0.34814 0.34903 0.34943 0.34959 0.34962 0.34977 0.35037 0.35068 0.36355 0.41461 0.41612 0.41748 0.41813 0.44026 0.45120 0.45470 0.45755 0.45864 0.46025 0.46119 0.48842</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.85112264D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054338 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 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 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 D129</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">0.000015 0.000003 0.002108 0.000543</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">-1.174913e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 10 3 4 8 5 23 24 6 25 26 7 27 28 7 29 30 31 32 9 33 34 35 36 11 12 37 13 15 14 16 17 38 18 39 19 40 20 41 21 42 22 43 21 44 22 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.9003 1.9292 1.486 1.486 1.4835 1.542 1.1235 1.1054 1.5433 1.106 1.1231 1.5453 1.1072 1.107 1.5457 1.1072 1.1071 1.1064 1.11 1.54 1.1192 1.1058 1.1019 1.1035 1.5259 1.5282 1.1058 1.4192 1.4177 1.4199 1.4172 1.413 1.0973 1.411 1.0969 1.4129 1.0963 1.4136 1.0946 1.4141 1.0959 1.4151 1.0959 1.4143 1.0961 1.4132 1.096 1.0958 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">9 3 3 4 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 7 7 27 4 4 4 7 7 29 5 5 5 6 6 31 2 2 2 9 9 33 1 1 1 8 8 35 1 1 1 11 11 12 10 10 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">10 4 8 8 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 11 12 37 12 37 37 13 15 15 14 16 16 17 38 38 18 39 39 19 40 40 20 41 41 21 42 42 22 43 43 21 44 44 22 45 45 19 46 46 20 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">99.0716 111.4327 112.7306 113.2312 111.1075 110.651 108.8729 109.016 109.9956 107.1154 110.8806 108.2664 111.3118 110.0074 108.9324 107.3755 110.5553 109.387 108.7838 110.6741 109.6209 107.7544 110.7857 108.5829 109.3686 109.5036 110.7428 107.7809 110.0896 110.5742 109.3086 110.499 109.3337 106.9705 110.8713 111.9254 108.6533 109.9854 108.4769 106.7754 108.8551 108.5237 108.2122 110.1462 111.654 109.3751 113.1664 106.4455 104.2936 115.098 108.9305 108.2685 118.7011 122.6533 118.6206 118.9936 122.226 118.7758 120.8525 119.4417 119.705 120.817 119.2236 119.9563 120.6577 118.7481 120.5772 120.4863 119.6639 119.8436 120.0843 119.8278 120.0874 120.0341 119.8951 120.0708 120.3156 119.7211 119.9627 120.3551 119.6724 119.9722 119.4685 120.2282 120.3019 119.5316 120.2053 120.263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">10 10 10 9 9 9 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 2 33 33 33 34 34 34 1 1 12 12 37 37 1 1 11 11 37 37 10 10 15 15 10 10 13 13 10 10 16 16 10 10 14 14 11 11 38 38 12 12 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">8 35 36 11 12 37 5 23 24 5 23 24 6 25 26 6 25 26 9 33 34 9 33 34 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 1 35 36 1 35 36 1 35 36 13 15 13 15 13 15 14 16 14 16 14 16 17 38 17 38 19 40 19 40 18 39 18 39 20 41 20 41 21 42 21 42 22 43 22 43 21 44 21 44 22 45 22 45 19 46 19 46 20 47 20 47 17 46 17 46 18 47 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-167.704 -47.8195 70.7725 63.0281 -169.5732 -55.2121 59.1128 -62.1347 -179.6002 -172.2869 66.4656 -50.9998 -58.8905 -179.6566 62.5472 172.7764 52.0103 -65.786 82.611 -40.6036 -158.2654 -149.7299 87.0555 -30.6063 -56.6141 -178.7332 63.8063 65.5874 -56.5317 -173.9922 -177.2407 60.6402 -56.8203 56.4552 -63.8342 178.7987 176.1853 55.8959 -61.4713 -66.3706 173.34 55.9729 54.0556 176.4379 -66.055 175.4161 -62.2016 55.3055 -65.8632 56.5192 174.0263 -54.1004 -176.5272 65.995 65.6388 -56.7879 -174.2658 -175.6392 61.9341 -55.5438 -174.6162 66.5105 -55.2152 -50.2905 -169.1638 69.1105 66.154 -52.7192 -174.445 -146.1655 35.6809 91.1193 -87.0344 -30.6561 151.1902 81.5076 -97.7032 -152.2496 28.5396 -30.1171 150.6721 -177.9208 1.7364 0.3084 179.9655 177.8466 -3.6431 -0.3085 178.2018 -179.3178 0.0472 -0.0795 179.2855 179.1862 -1.7192 -0.0263 179.0683 -0.0862 -179.8219 -179.7424 0.5219 0.1334 -179.9089 -179.227 0.7308 0.0874 179.791 -178.3956 1.308 0.0784 179.8639 -179.0146 0.7709 -0.1404 -179.7146 179.5946 0.0204 -0.0802 -179.9398 179.9622 0.1026 0.14 179.7139 -179.5629 0.011 -0.0248 179.8347 -179.8096</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.345402"
                                 y3="-1.210289"
                                 z3="0.040607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.647948"
                                 y3="-0.593065"
                                 z3="0.004839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.184141"
                                 y3="-1.169231"
                                 z3="-1.272916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.627669"
                                 y3="-0.770391"
                                 z3="1.127843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.496077"
                                 y3="-0.462917"
                                 z3="-1.653155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-5.947955"
                                 y3="-0.060527"
                                 z3="0.783144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.534298"
                                 y3="-0.589866"
                                 z3="-0.531403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.321421"
                                 y3="-1.207999"
                                 z3="0.353344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.240793"
                                 y3="-0.417145"
                                 z3="-0.384944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.588052"
                                 y3="-0.051381"
                                 z3="-0.65898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.424407"
                                 y3="1.291601"
                                 z3="-0.009194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.902334"
                                 y3="-0.748734"
                                 z3="-0.436916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.352122"
                                 y3="2.438693"
                                 z3="-0.815372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.109473"
                                 y3="-2.000964"
                                 z3="-1.044568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.328942"
                                 y3="1.421929"
                                 z3="1.38607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.929396"
                                 y3="-0.181235"
                                 z3="0.330623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.18282"
                                 y3="3.698196"
                                 z3="-0.232973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.31958"
                                 y3="-2.675044"
                                 z3="-0.871262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.159065"
                                 y3="2.682469"
                                 z3="1.962453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.140757"
                                 y3="-0.859684"
                                 z3="0.49772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.084725"
                                 y3="3.823036"
                                 z3="1.155573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.338854"
                                 y3="-2.107207"
                                 z3="-0.099075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.349314"
                                 y3="-2.266693"
                                 z3="-1.212713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.425761"
                                 y3="-0.998326"
                                 z3="-2.067359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.186951"
                                 y3="-0.307152"
                                 z3="2.037597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.822951"
                                 y3="-1.83834"
                                 z3="1.363707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.887849"
                                 y3="-0.886498"
                                 z3="-2.595063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.291345"
                                 y3="0.608763"
                                 z3="-1.85006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.764201"
                                 y3="1.029475"
                                 z3="0.695316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.667779"
                                 y3="-0.192164"
                                 z3="1.610644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.449898"
                                 y3="-0.02869"
                                 z3="-0.793731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.842744"
                                 y3="-1.645692"
                                 z3="-0.414298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.266684"
                                 y3="-2.290704"
                                 z3="0.10361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.154869"
                                 y3="-1.131656"
                                 z3="1.452138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.248109"
                                 y3="0.645802"
                                 z3="-0.070811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.395231"
                                 y3="-0.428699"
                                 z3="-1.477993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.406963"
                                 y3="0.030987"
                                 z3="-1.762663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.430711"
                                 y3="2.354134"
                                 z3="-1.897741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.324003"
                                 y3="-2.455618"
                                 z3="-1.648907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.38385"
                                 y3="0.536243"
                                 z3="2.021977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.794755"
                                 y3="0.793897"
                                 z3="0.798972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.126692"
                                 y3="4.583108"
                                 z3="-0.864692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.469306"
                                 y3="-3.646746"
                                 z3="-1.338964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.081987"
                                 y3="2.77653"
                                 z3="3.04456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.931445"
                                 y3="-0.410781"
                                 z3="1.096668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.950087"
                                 y3="4.803353"
                                 z3="1.607853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.28066"
                                 y3="-2.634676"
                                 z3="0.034795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.927060 3.798773 4.231760 0.000000 5.371863 2.185833 2.794202 1.110982 3.383245 2.182500 2.842330 2.770526 4.231954 6.955965 7.121156 8.006842 7.821312 8.291537 6.962445 8.967544 8.322974 9.448864 7.522016 10.049039 8.185056 10.270068 2.654385 3.798681 1.789738 0.000000 6.775324 3.444234 2.175002 3.932119 1.104580 3.478236 2.182792 4.638521 5.167209 7.767556 8.056049 9.052287 8.163417 9.197710 8.559225 10.268171 8.751757 10.505332 9.119620 11.454090 9.212153 11.565420 2.486548 2.520487 4.968927 4.208547 0.000000 6.217434 2.754232 2.172616 3.348199 1.108686 2.795147 2.172671 4.120202 4.427869 7.012886 6.996884 8.424734 6.968133 8.833642 7.413634 9.507972 7.353528 10.203495 7.774529 10.793385 7.747235 11.110516 3.092229 2.471914 4.143967 4.066449 1.773880 0.000000 6.540064 2.754618 3.347362 2.172165 2.795432 1.108866 2.172592 4.120190 4.870410 7.553674 7.227803 8.919238 7.410137 9.536920 7.137495 9.775717 7.499660 10.856347 7.229774 11.069150 7.411046 11.564932 4.062906 4.148813 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1514 0.4763 -0.4065</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.4374 -133.4597 -133.1198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1321 1.2601 3.2482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2349 -0.7874 -0.4475 2.1321 1.2601 3.2482</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.8129 55.2262 15.5724 27.5561 -31.3908 20.8846 8.9585 22.1546 -4.6805 7.7519</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10372.1126 -2529.3441 -894.9910 -207.4834 8.5624 -109.2015 -214.9486 -110.1149 -243.6823 -2209.1115 -1981.1063 -574.4152 -67.4197 -80.1483 0.3984</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.316442"
                                 y3="-1.358181"
                                 z3="0.270313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.784893"
                                 y3="-0.680101"
                                 z3="0.084552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.278051"
                                 y3="-1.370141"
                                 z3="-1.135658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.815639"
                                 y3="-0.666807"
                                 z3="1.154922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.542621"
                                 y3="-0.683154"
                                 z3="-1.689323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.099487"
                                 y3="0.041482"
                                 z3="0.673474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.646124"
                                 y3="-0.625953"
                                 z3="-0.609033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.471557"
                                 y3="-1.195406"
                                 z3="0.543268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.320393"
                                 y3="-0.540181"
                                 z3="-0.242206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.546181"
                                 y3="-0.103796"
                                 z3="-0.527274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.441866"
                                 y3="1.29847"
                                 z3="0.065275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.931923"
                                 y3="-0.742343"
                                 z3="-0.441431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.665653"
                                 y3="2.414784"
                                 z3="-0.781996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.308735"
                                 y3="-1.702859"
                                 z3="-1.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.167888"
                                 y3="1.530946"
                                 z3="1.436723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.849747"
                                 y3="-0.420618"
                                 z3="0.589368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.623631"
                                 y3="3.731742"
                                 z3="-0.271704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.573211"
                                 y3="-2.326994"
                                 z3="-1.366076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.125224"
                                 y3="2.846617"
                                 z3="1.949923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.116061"
                                 y3="-1.046479"
                                 z3="0.643149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.354264"
                                 y3="3.95264"
                                 z3="1.098808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.483172"
                                 y3="-2.000613"
                                 z3="-0.332618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.513084"
                                 y3="-2.446273"
                                 z3="-0.914633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.478525"
                                 y3="-1.361909"
                                 z3="-1.898891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.397906"
                                 y3="-0.138013"
                                 z3="2.031902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.075782"
                                 y3="-1.708589"
                                 z3="1.484033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.898095"
                                 y3="-1.232423"
                                 z3="-2.58251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.279979"
                                 y3="0.344204"
                                 z3="-2.007185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.860244"
                                 y3="1.102188"
                                 z3="0.464989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.856593"
                                 y3="0.018056"
                                 z3="1.480944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.530153"
                                 y3="-0.076941"
                                 z3="-0.984925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.981727"
                                 y3="-1.657147"
                                 z3="-0.37223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.407013"
                                 y3="-2.309474"
                                 z3="0.458453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.349602"
                                 y3="-0.949283"
                                 z3="1.614361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.263523"
                                 y3="0.534645"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.444719"
                                 y3="-0.669938"
                                 z3="-1.330963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.246819"
                                 y3="-0.066883"
                                 z3="-1.591161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.879422"
                                 y3="2.250336"
                                 z3="-1.845673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.599473"
                                 y3="-1.966119"
                                 z3="-2.211198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.965224"
                                 y3="0.671888"
                                 z3="2.086914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.580321"
                                 y3="0.329013"
                                 z3="1.340084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.796048"
                                 y3="4.581718"
                                 z3="-0.941704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.848969"
                                 y3="-3.065161"
                                 z3="-2.127662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.908613"
                                 y3="3.008842"
                                 z3="3.012086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.816385"
                                 y3="-0.785982"
                                 z3="1.444902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.3165"
                                 y3="4.973201"
                                 z3="1.496123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.466337"
                                 y3="-2.482907"
                                 z3="-0.291026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.894808 3.441798 7.245695 6.115936 8.385057 8.522359 8.537263 8.213707 9.388466 10.343406 10.376997 9.760977 5.684173 6.337366 5.102757 4.337094 2.412720 4.293085 0.000000 2.800382 5.329253 6.484349 6.006587 7.645139 7.232245 8.178333 4.204889 3.481085 2.788042 2.169520 3.501498 3.429130 4.838190 1.096268 3.428803 3.919093 5.825290 2.184906 4.718760 3.448339 5.779987 6.981695 6.306336 5.424216 6.521034 8.516753 7.474729 7.028713 7.872452 9.064677 8.638624 4.786688 3.720158 3.060669 4.392061 3.762090 4.335032 5.301285 0.000000 3.826739 7.539299 8.412516 8.456837 9.665912 9.706994 10.454242 6.291581 5.222655 2.795008 2.671698 2.177618 3.538307 3.435570 2.697001 1.094582 4.243237 3.919630 3.568996 2.176280 4.259603 3.441791 8.848116 7.948426 8.021772 8.893855 10.376184 9.471502 9.512510 10.442495 11.358393 10.882725 6.602048 6.072335 5.031685 5.777838 3.767514 4.090671 4.340655 2.741177 0.000000 6.240242 7.738658 8.506287 8.698119 9.062774 9.249974 9.924755 7.334354 6.036171 4.710439 3.452416 5.466820 2.176721 6.481507 3.919019 5.620074 1.095941 7.458085 3.438327 6.723901 2.180505 7.569211 9.444498 8.004001 8.335662 9.626745 9.782450 8.316366 8.526706 10.077918 10.425114 10.784112 8.192355 7.369658 5.158949 6.183364 4.725774 2.501890 6.717981 5.014935 5.145453 0.000000 5.404430 9.226373 9.335933 10.484851 10.670110 11.720336 11.848760 8.013735 6.927589 4.715859 5.954712 3.451655 6.478743 2.175635 6.883269 3.921008 7.748888 1.095877 8.089629 3.438577 8.477771 2.181206 9.460575 8.502974 10.553428 10.648254 10.911700 10.688024 11.780317 12.631248 12.785851 12.042815 7.740046 8.384456 7.404143 6.781027 4.717307 6.095264 2.505015 6.841905 5.015490 8.318749 0.000000 5.190267 6.648891 7.954920 7.051703 8.795027 7.961646 9.132266 5.932648 5.306076 4.756267 3.448684 5.485613 3.914214 6.897572 2.175584 5.126502 3.437603 7.814648 1.096096 6.305561 2.179448 7.563614 8.635520 7.903679 6.246807 7.771878 9.778503 8.401907 7.479335 8.460947 9.834171 9.771516 6.767488 5.313789 4.466596 6.159031 5.546562 5.011549 7.408909 2.514060 4.137039 4.346716 8.879015 0.000000 5.653003 9.697747 10.435428 10.636646 11.783928 11.969453 12.631642 8.346888 7.337598 4.752840 5.038325 3.446777 5.694958 3.913923 5.193914 2.175567 6.398105 3.438284 5.954646 1.095956 6.518039 2.178516 10.724826 9.894847 10.251642 10.931241 12.395499 11.675766 11.868828 12.698509 13.584435 12.955793 8.421305 8.169377 7.346777 7.774478 5.533147 5.962113 5.010819 5.106009 2.500836 7.118371 4.346695 6.398670 0.000000 6.526034 7.744454 8.857949 8.338420 9.443991 8.944019 9.959196 7.301303 6.353926 5.470173 3.945465 6.247492 3.443433 7.551450 3.445973 6.027672 2.181917 8.490653 2.182861 7.169433 1.095824 8.327036 9.738809 8.640139 7.685441 9.247040 10.353522 8.787168 8.219102 9.557884 10.484408 10.784843 8.244917 6.966355 5.349259 6.889250 5.910891 4.347238 7.971475 4.355884 5.168919 2.515199 9.498706 2.514602 7.308883 0.000000 6.277047 10.415319 10.834829 11.518332 12.223315 12.853122 13.247114 9.068608 8.025567 5.470275 6.298497 3.942622 6.875682 3.441872 6.868020 3.445965 7.878708 2.182651 7.871033 2.181572 8.335538 1.095879 10.997177 10.136180 11.354571 11.703457 12.637001 12.203020 12.859590 13.670960 14.218717 13.473637 8.906634 9.148950 8.302856 8.182489 5.896685 6.772024 4.348191 6.772708 4.347011 8.493757 2.515577 8.482815 2.513054 9.236248 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3993638 0.1156114 0.0980374</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= 262 263 263 263 264 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 17391 NPrTT= 86441 LenC2= 14421 LenP2D= 43844.</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= 278 RedAO= T EigKep= 9.17D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 263 263 264 264 264 MxSgAt= 47 MxSgA2= 47.</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">-1228.29140795334</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.41129582469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119887871344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.66428566912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252989844437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.66715318413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002867515002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68038021145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013227027321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68147581459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001095603139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68155065085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074836260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68156201545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011364608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134423337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000217782080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134800960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003776230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134665587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001353730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134849932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001843448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134850739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134850773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134850784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68134850781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1228.68134851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223914123777e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.552526804063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.261008461114e+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=      253832 IEndB=      253832 NGot=   402653184 MDV=   402493555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493555 LenY=   402415830</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">-4.53015128e-01 1.87403016e-01 -1.59909895e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 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">-0.001664752 -0.032671465 0.011019197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381902 -0.017881259 0.007186479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005565435 0.012857448 -0.001288168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003513454 0.012334805 -0.001238219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602430 0.000925201 -0.006765942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092630 0.002469940 0.005694069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005692913 0.001766327 -0.001491051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010029181 0.012487294 0.000779423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008720752 0.011941775 -0.004331087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000882046 0.008732067 -0.015028987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003509142 0.000656030 -0.008749566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004007007 0.003520959 -0.003311182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000355499 -0.000555054 -0.003220731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617733 -0.003667291 -0.004536402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001968983 -0.004304885 0.006798102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000513337 0.006932640 0.003740333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343518 0.009875226 -0.005624393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000761622 -0.008710727 -0.004698533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194695 -0.000356978 0.009609821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007566986 0.003429227 0.005357317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001314772 0.010106420 0.003509877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008988152 -0.004636038 0.001855703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000964062 -0.005013755 0.003390278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002294208 -0.001154152 0.002154368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436801 -0.001908819 -0.002795183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623132 -0.005793866 -0.001093781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386915 -0.001864472 -0.001638410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056839 -0.000835117 0.001469935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001518318 -0.001297501 -0.000706939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001039209 -0.001171977 0.001886325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943637 0.000704481 -0.000305821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869220 -0.002619209 0.000568771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000907130 -0.002017641 -0.001952556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187826 0.001883188 -0.005035346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790949 -0.004405356 0.002290247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000656559 -0.002308898 -0.000541420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000465393 0.000473369 0.008381109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219683 -0.001837680 -0.005434252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608172 -0.000273020 -0.001394001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152996 -0.002723864 -0.000128423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120086 0.002352526 0.000405484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459707 0.004216312 -0.002728974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760895 -0.004366740 -0.002293253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175330 0.000465479 0.004844303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680229 0.002001833 0.002606155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873877 0.004938920 0.002095652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004895447 -0.002695705 0.000689675</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032671465</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005516731</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69489812080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492113090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023010106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492118507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492120964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492122664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492122723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492122726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69492122730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1228.69492123</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223054998793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.484743232753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.227574191679e+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=      253832 IEndB=      253832 NGot=   402653184 MDV=   402493555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493555 LenY=   402415830</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="278">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="278">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="278">-88.065913 -13.983964 -9.939944 -9.919475 -9.917752 -9.917061 -9.913079 -9.912595 -9.911832 -9.907652 -9.906906 -9.906604 -9.906486 -9.903732 -9.903320 -9.902781 -9.902764 -9.902233 -9.900158 -9.887964 -9.887017 -9.886733 -7.666536 -5.690012 -5.685454 -5.675350 -0.836657 -0.787350 -0.771293 -0.733324 -0.718975 -0.688039 -0.674451 -0.674019 -0.673591 -0.668901 -0.634006 -0.593950 -0.559089 -0.554237 -0.549113 -0.541337 -0.536287 -0.520824 -0.504966 -0.486187 -0.464582 -0.451169 -0.438181 -0.419924 -0.416985 -0.409186 -0.401630 -0.395508 -0.393387 -0.390116 -0.378729 -0.373010 -0.370857 -0.369345 -0.366315 -0.360711 -0.354997 -0.343243 -0.335669 -0.326828 -0.320413 -0.314493 -0.307625 -0.301608 -0.301291 -0.297452 -0.295716 -0.291197 -0.277566 -0.269078 -0.266982 -0.262963 -0.227230 -0.224531 -0.220938 -0.215057 -0.181470 -0.159687 -0.050772 -0.039972 -0.035659 -0.031053 0.010191 0.039298 0.083737 0.090148 0.093722 0.096494 0.101412 0.102158 0.103678 0.106756 0.112745 0.123429 0.128671 0.130637 0.134057 0.134683 0.138195 0.138877 0.142768 0.149126 0.151758 0.154452 0.158367 0.165839 0.169678 0.171033 0.176297 0.179315 0.191498 0.194119 0.201759 0.204430 0.205596 0.208695 0.211113 0.215520 0.219777 0.223872 0.229878 0.232770 0.243688 0.245560 0.251856 0.257139 0.265719 0.272186 0.275776 0.279171 0.281439 0.291830 0.296540 0.302549 0.309196 0.315886 0.319805 0.323409 0.329577 0.335946 0.340493 0.342573 0.347902 0.351158 0.355789 0.358673 0.361604 0.367157 0.370105 0.371992 0.379152 0.381940 0.389230 0.391624 0.394089 0.399930 0.406367 0.412128 0.417439 0.427310 0.430655 0.432396 0.441295 0.442233 0.453677 0.456496 0.463931 0.473323 0.479732 0.484986 0.492189 0.495299 0.497979 0.510805 0.518424 0.531548 0.537584 0.552147 0.558747 0.579604 0.600956 0.603238 0.612579 0.615016 0.626743 0.633366 0.636221 0.651383 0.653022 0.673637 0.679308 0.699927 0.726302 0.740994 0.743590 0.748146 0.784019 0.813548 0.836572 0.845488 0.859983 0.885096 0.907493 0.911649 0.913481 0.923781 0.932025 0.936857 0.941416 0.951295 0.959975 0.980402 1.000285 1.006323 1.009861 1.024787 1.032866 1.040115 1.054991 1.067916 1.086501 1.098447 1.109135 1.119196 1.128999 1.136994 1.142179 1.146621 1.158494 1.167623 1.180141 1.196688 1.208498 1.232610 1.238516 1.257685 1.291576 1.321032 1.338876 1.364075 1.391288 1.419840 1.461823 1.493723 1.516799 1.575890 5.181653 5.211319 5.317370 7.461827 22.298711 22.385765 22.481737 22.539823 22.547689 22.556563 22.558314 22.571232 22.586521 22.607531 22.636446 22.653319 22.657406 22.673757 22.676319 22.684677 22.687460 22.703897 22.777541 22.785781 31.552301 191.704157</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="278">121.096207 22.049263 15.957152 15.958235 15.955108 15.955242 15.958648 15.958398 15.956689 15.955808 15.955638 15.956343 15.954952 15.955745 15.955914 15.954835 15.956071 15.954454 15.954473 15.958629 15.957699 15.957733 18.393270 17.453212 17.460418 17.473536 1.691977 1.468652 1.493622 1.549195 1.415504 1.620769 1.501765 1.544436 1.608133 1.635552 1.717770 1.639547 1.524925 1.510499 1.424859 1.519090 1.504713 1.470326 1.478839 1.197873 0.981537 1.086671 1.091430 1.199024 1.100318 1.363207 1.287153 1.163479 1.306581 1.089769 1.137656 1.181112 1.211385 1.177523 1.248542 1.211540 1.304027 1.284821 1.191103 1.214297 1.094904 1.216498 1.307239 1.217281 1.371112 1.147273 1.402138 1.417959 1.111170 1.454328 1.379457 1.701727 1.140677 1.176789 1.219995 1.259659 1.826217 1.680182 1.539541 1.381603 1.426703 1.426981 1.810297 2.180421 1.272833 1.239259 1.171260 1.274063 1.238024 1.302845 1.311270 1.220775 1.263461 1.284055 1.127725 1.061683 1.218723 1.136785 1.178884 1.280358 1.202586 1.319488 1.304535 1.295940 1.203210 1.221600 1.374188 1.307929 1.492276 1.265652 1.286648 1.368352 1.498715 1.284695 1.347687 1.081408 1.318756 1.041494 1.210231 1.276282 1.135447 1.229227 1.314757 1.264432 1.332633 1.350865 1.332241 1.217400 1.305290 1.327161 1.412721 1.417634 1.314774 1.407759 1.459243 1.462103 1.454662 1.473783 1.457001 1.380739 1.801037 1.780391 1.550886 1.940153 1.648049 1.899360 1.613736 1.698318 1.634036 1.652083 1.593578 1.743350 1.820799 1.916594 1.636862 1.733193 1.761907 1.713661 1.572586 1.968603 2.188717 2.239298 1.989242 2.117635 2.064930 2.274236 2.297222 1.981777 2.383748 2.104717 1.990857 2.223416 2.297120 1.992627 1.891025 1.927847 2.239629 2.017495 1.925179 2.248497 2.191719 2.300764 2.683734 1.880871 2.881821 2.445612 2.514861 2.167823 2.047579 2.004387 2.125719 2.608949 2.710454 2.546884 2.234116 2.361516 2.347434 2.519777 2.536274 2.857868 2.606959 2.641390 2.922859 2.917051 2.902323 2.927185 2.929385 2.910746 2.865290 2.960607 2.999022 2.915647 3.030838 3.117218 3.029090 2.995851 2.952370 2.971144 2.987650 2.962845 2.791413 2.752749 2.621485 2.611705 2.666723 2.722321 2.682435 2.684908 2.700334 2.634644 2.692068 2.749865 2.718623 2.707078 2.653172 2.746322 2.751986 2.746506 2.852106 2.783680 2.744578 2.938074 2.926002 2.917423 2.974820 3.928792 13.881910 13.847093 13.866011 29.733395 57.408672 57.405868 57.408306 57.412982 57.409674 57.409343 57.406263 57.407064 57.412377 57.394337 57.402020 57.390680 57.392206 57.386152 57.372935 57.396776 57.394818 57.384171 57.381380 57.382944 80.072646 495.228943</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.223054998793D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9174.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 06:43:08 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S 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="47">0.191580 -0.084292 -0.366837 -0.379048 -0.398007 -0.393297 -0.399313 -0.317339 -0.675063 -0.821797 0.532129 0.466133 -0.463797 -0.343932 -0.343120 -0.390531 -0.227944 -0.244761 -0.249139 -0.253126 -0.248626 -0.242895 0.183116 0.203908 0.212711 0.177235 0.192819 0.206499 0.205668 0.193545 0.213708 0.192120 0.204115 0.223594 0.282577 0.259031 0.288679 0.239990 0.255880 0.277156 0.260040 0.228852 0.228628 0.230811 0.229103 0.231619 0.231613</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-9.91706 -9.91308 -9.91259 -9.91183 -9.90765 -9.90691 -9.90660 -9.90649 -9.90373 -9.90332 -9.90278 -9.90276 -9.90223 -9.90016 -9.88796 -9.88702 -9.88673 -7.66654 -5.69001 -5.68545 -5.67535 -0.83666 -0.78735 -0.77129 -0.73332 -0.71897 -0.68804 -0.67445 -0.67402 -0.67359 -0.66890 -0.63401 -0.59395 -0.55909 -0.55424 -0.54911 -0.54134 -0.53629 -0.52082 -0.50497 -0.48619 -0.46458 -0.45117 -0.43818 -0.41992 -0.41698 -0.40919 -0.40163 -0.39551 -0.39339 -0.39012 -0.37873 -0.37301 -0.37086 -0.36935 -0.36631 -0.36071 -0.35500 -0.34324 -0.33567 -0.32683 -0.32041 -0.31449 -0.30763 -0.30161 -0.30129 -0.29745 -0.29572 -0.29120 -0.27757 -0.26908 -0.26698 -0.26296 -0.22723 -0.22453 -0.22094 -0.21506 -0.18147 -0.15969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.05077 -0.03997 -0.03566 -0.03105 0.01019 0.03930 0.08374 0.09015 0.09372 0.09649 0.10141 0.10216 0.10368 0.10676 0.11274 0.12343 0.12867 0.13064 0.13406 0.13468 0.13819 0.13888 0.14277 0.14913 0.15176 0.15445 0.15837 0.16584 0.16968 0.17103 0.17630 0.17931 0.19150 0.19412 0.20176 0.20443 0.20560 0.20869 0.21111 0.21552 0.21978 0.22387 0.22988 0.23277 0.24369 0.24556 0.25186 0.25714 0.26572 0.27219 0.27578 0.27917 0.28144 0.29183 0.29654 0.30255 0.30920 0.31589 0.31980 0.32341 0.32958 0.33595 0.34049 0.34257 0.34790 0.35116 0.35579 0.35867 0.36160 0.36716 0.37010 0.37199 0.37915 0.38194 0.38923 0.39162 0.39409 0.39993 0.40637 0.41213 0.41744 0.42731 0.43066 0.43240 0.44130 0.44223 0.45368 0.45650 0.46393 0.47332 0.47973 0.48499 0.49219 0.49530 0.49798 0.51080 0.51842 0.53155 0.53758 0.55215 0.55875 0.57960 0.60096 0.60324 0.61258 0.61502 0.62674 0.63337 0.63622 0.65138 0.65302 0.67364 0.67931 0.69993 0.72630 0.74099 0.74359 0.74815 0.78402 0.81355 0.83657 0.84549 0.85998 0.88510 0.90749 0.91165 0.91348 0.92378 0.93202 0.93686 0.94142 0.95130 0.95998 0.98040 1.00028 1.00632 1.00986 1.02479 1.03287 1.04012 1.05499 1.06792 1.08650 1.09845 1.10914 1.11920 1.12900 1.13699 1.14218 1.14662 1.15849 1.16762 1.18014 1.19669 1.20850 1.23261 1.23852 1.25769 1.29158 1.32103 1.33888 1.36407 1.39129 1.41984 1.46182 1.49372 1.51680 1.57589 5.18165 5.21132 5.31737 7.46183 22.29871 22.38576 22.48174 22.53982 22.54769 22.55656 22.55831 22.57123 22.58652 22.60753 22.63645 22.65332 22.65741 22.67376 22.67632 22.68468 22.68746 22.70390 22.77754 22.78578 31.55230 191.70416</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="278">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dictRef="x:d"
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202023</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H25NS)]</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="0.31644"
                        y3="-1.35818"
                        z3="0.27031"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.78489"
                        y3="-0.6801"
                        z3="0.08455"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.27805"
                        y3="-1.37014"
                        z3="-1.13566"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.81564"
                        y3="-0.66681"
                        z3="1.15492"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.54262"
                        y3="-0.68315"
                        z3="-1.68932"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-6.09949"
                        y3="0.04148"
                        z3="0.67347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-6.64612"
                        y3="-0.62595"
                        z3="-0.60903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.47156"
                        y3="-1.19541"
                        z3="0.54327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32039"
                        y3="-0.54018"
                        z3="-0.24221"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54618"
                        y3="-0.1038"
                        z3="-0.52727"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.44187"
                        y3="1.29847"
                        z3="0.06528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.93192"
                        y3="-0.74234"
                        z3="-0.44143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.66565"
                        y3="2.41478"
                        z3="-0.7820"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.30873"
                        y3="-1.70286"
                        z3="-1.41689"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.16789"
                        y3="1.53095"
                        z3="1.43672"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.84975"
                        y3="-0.42062"
                        z3="0.58937"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.62363"
                        y3="3.73174"
                        z3="-0.2717"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.57321"
                        y3="-2.32699"
                        z3="-1.36608"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.12522"
                        y3="2.84662"
                        z3="1.94992"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.11606"
                        y3="-1.04648"
                        z3="0.64315"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.35426"
                        y3="3.95264"
                        z3="1.09881"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.48317"
                        y3="-2.00061"
                        z3="-0.33262"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.51308"
                        y3="-2.44627"
                        z3="-0.91463"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.47853"
                        y3="-1.36191"
                        z3="-1.89889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.39791"
                        y3="-0.13801"
                        z3="2.0319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.07578"
                        y3="-1.70859"
                        z3="1.48403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8981"
                        y3="-1.23242"
                        z3="-2.58251"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.27998"
                        y3="0.3442"
                        z3="-2.00719"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.86024"
                        y3="1.10219"
                        z3="0.46499"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.85659"
                        y3="0.01806"
                        z3="1.48094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.53015"
                        y3="-0.07694"
                        z3="-0.98493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.98173"
                        y3="-1.65715"
                        z3="-0.37223"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.40701"
                        y3="-2.30947"
                        z3="0.45845"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.3496"
                        y3="-0.94928"
                        z3="1.61436"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.26352"
                        y3="0.53465"
                        z3="-0.0063"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.44472"
                        y3="-0.66994"
                        z3="-1.33096"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.24682"
                        y3="-0.06688"
                        z3="-1.59116"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.87942"
                        y3="2.25034"
                        z3="-1.84567"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.59947"
                        y3="-1.96612"
                        z3="-2.2112"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.96522"
                        y3="0.67189"
                        z3="2.08691"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.58032"
                        y3="0.32901"
                        z3="1.34008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.79605"
                        y3="4.58172"
                        z3="-0.9417"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.84897"
                        y3="-3.06516"
                        z3="-2.12766"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.90861"
                        y3="3.00884"
                        z3="3.01209"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.81639"
                        y3="-0.78598"
                        z3="1.4449"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.3165"
                        y3="4.9732"
                        z3="1.49612"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.46634"
                        y3="-2.48291"
                        z3="-0.29103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 25 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2856999999998</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/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-21183.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=000202023-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202023</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 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="47">31.9720718 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="47">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000700 0.000125 0.098253 0.025168</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.924073e-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">1805.4190703841</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">278</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">84</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">84</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.316442"
                                 y3="-1.358181"
                                 z3="0.270313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.784893"
                                 y3="-0.680101"
                                 z3="0.084552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.278051"
                                 y3="-1.370141"
                                 z3="-1.135658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.815639"
                                 y3="-0.666807"
                                 z3="1.154922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.542621"
                                 y3="-0.683154"
                                 z3="-1.689323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-6.099487"
                                 y3="0.041482"
                                 z3="0.673474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-6.646124"
                                 y3="-0.625953"
                                 z3="-0.609033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.471557"
                                 y3="-1.195406"
                                 z3="0.543268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.320393"
                                 y3="-0.540181"
                                 z3="-0.242206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.546181"
                                 y3="-0.103796"
                                 z3="-0.527274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.441866"
                                 y3="1.29847"
                                 z3="0.065275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.931923"
                                 y3="-0.742343"
                                 z3="-0.441431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.665653"
                                 y3="2.414784"
                                 z3="-0.781996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.308735"
                                 y3="-1.702859"
                                 z3="-1.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.167888"
                                 y3="1.530946"
                                 z3="1.436723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.849747"
                                 y3="-0.420618"
                                 z3="0.589368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.623631"
                                 y3="3.731742"
                                 z3="-0.271704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.573211"
                                 y3="-2.326994"
                                 z3="-1.366076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.125224"
                                 y3="2.846617"
                                 z3="1.949923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.116061"
                                 y3="-1.046479"
                                 z3="0.643149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.354264"
                                 y3="3.95264"
                                 z3="1.098808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.483172"
                                 y3="-2.000613"
                                 z3="-0.332618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.513084"
                                 y3="-2.446273"
                                 z3="-0.914633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.478525"
                                 y3="-1.361909"
                                 z3="-1.898891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.397906"
                                 y3="-0.138013"
                                 z3="2.031902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.075782"
                                 y3="-1.708589"
                                 z3="1.484033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.898095"
                                 y3="-1.232423"
                                 z3="-2.58251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.279979"
                                 y3="0.344204"
                                 z3="-2.007185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.860244"
                                 y3="1.102188"
                                 z3="0.464989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.856593"
                                 y3="0.018056"
                                 z3="1.480944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.530153"
                                 y3="-0.076941"
                                 z3="-0.984925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.981727"
                                 y3="-1.657147"
                                 z3="-0.37223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.407013"
                                 y3="-2.309474"
                                 z3="0.458453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.349602"
                                 y3="-0.949283"
                                 z3="1.614361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.263523"
                                 y3="0.534645"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.444719"
                                 y3="-0.669938"
                                 z3="-1.330963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.246819"
                                 y3="-0.066883"
                                 z3="-1.591161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.879422"
                                 y3="2.250336"
                                 z3="-1.845673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.599473"
                                 y3="-1.966119"
                                 z3="-2.211198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.965224"
                                 y3="0.671888"
                                 z3="2.086914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.580321"
                                 y3="0.329013"
                                 z3="1.340084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.796048"
                                 y3="4.581718"
                                 z3="-0.941704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.848969"
                                 y3="-3.065161"
                                 z3="-2.127662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.908613"
                                 y3="3.008842"
                                 z3="3.012086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.816385"
                                 y3="-0.785982"
                                 z3="1.444902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.3165"
                                 y3="4.973201"
                                 z3="1.496123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.466337"
                                 y3="-2.482907"
                                 z3="-0.291026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.161160 0.000000 4.804817 1.486026 0.000000 5.253455 1.486037 2.455695 0.000000 6.214858 2.497248 1.541958 2.935728 0.000000 6.579190 2.494966 2.929721 1.543286 2.533379 0.000000 7.055971 2.944594 2.537503 2.542416 1.545321 1.545673 0.000000 2.806054 1.483513 2.472397 2.479568 3.831227 3.835195 4.367961 0.000000 1.900271 2.490002 3.199192 3.766264 4.465624 4.900667 5.339038 1.539957 0.000000 1.929219 5.396926 5.991280 6.604507 7.206742 7.740745 8.209336 4.298824 2.913579 0.000000 2.892475 5.588750 6.425043 6.648760 7.469170 7.669546 8.341084 4.665059 3.332455 1.525892 0.000000 2.779672 6.737666 7.270475 7.910674 8.566133 9.133661 9.580220 5.511125 4.261778 1.528199 2.577196 0.000000 4.142824 6.327533 7.055377 7.433371 7.898081 8.249143 8.852211 5.648566 4.235524 2.534246 1.419192 3.418607 0.000000 3.452428 7.322562 7.599284 8.584466 8.914063 9.794232 10.045475 6.124662 4.915335 2.540671 3.832751 1.419891 4.478592 0.000000 3.229942 5.589914 6.685185 6.380605 7.726923 7.457600 8.360390 4.634309 3.646904 2.583171 1.417737 3.436150 2.439601 4.814956 0.000000 3.669477 7.655710 8.362919 8.687311 9.668399 9.960315 10.566061 6.368776 5.237954 2.579473 3.004634 1.417200 3.832807 2.441698 3.423300 0.000000 5.282977 6.988806 7.848916 7.927591 8.535580 8.611500 9.353724 6.458447 5.188205 3.844823 2.463211 4.664533 1.412990 5.803956 2.823106 4.789481 0.000000 4.662237 8.641440 8.905813 9.862158 10.253622 11.120968 11.372780 7.386125 6.260220 3.848260 4.999808 2.461689 5.592808 1.411037 5.859659 2.825143 6.826855 0.000000 4.599516 6.326658 7.516465 6.947663 8.376369 7.854588 8.888242 5.590480 4.717719 3.875390 2.459455 4.675828 2.818142 6.066371 1.412864 4.466426 2.442843 7.046326 0.000000 4.824159 8.925987 9.566517 9.952122 10.916956 11.268234 11.836123 7.589737 6.516758 3.873317 4.396866 2.457493 5.090844 2.817979 4.781313 1.413558 5.988774 2.443643 5.726311 0.000000 5.474331 6.992992 8.065222 7.707798 8.765346 8.428314 9.374777 6.438005 5.397921 4.374431 2.849646 5.186927 2.449365 6.491020 2.452249 5.060865 1.414093 7.474696 1.414264 6.272952 0.000000 5.241311 9.370956 9.814471 10.490821 11.186798 11.804252 12.210074 8.043211 6.959133 4.374438 5.232057 2.846745 5.854154 2.447952 5.850141 2.452452 6.910836 1.415129 6.906326 1.413246 7.384990 0.000000 5.090419 2.155921 1.123456 2.746106 2.183731 3.350774 2.820783 2.803208 3.778706 6.507837 7.102447 7.652152 7.862840 7.873105 7.322608 8.735115 8.731581 9.098285 8.246871 9.854265 8.912116 10.023098 0.000000 4.371182 2.119615 1.105366 3.405410 2.182915 3.931413 3.498435 2.646856 2.842072 5.358344 5.928390 6.603173 6.478691 6.812890 6.409687 7.796219 7.390874 8.126853 7.329363 8.968187 7.783732 9.119932 1.793020 0.000000 5.178521 2.112301 3.400874 1.105992 3.931293 2.184702 3.502443 2.654229 3.847648 6.471686 6.327246 7.759445 7.155525 8.586920 5.841038 8.377622 7.519343 9.839656 6.278511 9.657614 7.119801 10.329372 3.744783 4.218331 0.000000 5.538229 2.163961 2.759294 1.123075 3.367439 2.183512 2.831784 2.816094 4.295116 7.104302 7.316763 8.292429 8.220951 8.872175 7.034219 9.062249 8.806926 10.080110 7.708400 10.247885 8.575745 10.718069 2.571849 3.757072 1.796214 0.000000 6.839217 3.447304 2.176440 3.931925 1.107177 3.502117 2.195897 4.638213 5.187637 7.804809 8.203122 9.099100 8.588030 9.292239 8.585951 10.283008 9.303715 10.598398 9.300996 11.478287 9.645397 11.626924 2.484653 2.517622 4.974042 4.176087 0.000000 6.277343 2.767643 2.168501 3.352115 1.107015 2.819427 2.182289 4.094196 4.424433 6.999093 7.098515 8.430154 7.350523 8.849007 7.405663 9.522549 7.883346 10.228962 7.933940 10.818314 8.165855 11.142161 3.093309 2.483503 4.162308 4.055152 1.788524 0.000000 6.651523 2.761950 3.343324 2.167153 2.815917 1.107159 2.181193 4.094907 4.879318 7.569288 7.315676 9.029180 7.740608 9.771383 7.107935 9.829463 7.966533 11.134140 7.351519 11.186053 7.783054 11.787139 4.038536 4.163206 2.476237 3.091003 3.839152 2.650074 0.000000 7.403519 3.445675 3.927159 2.177343 3.502686 1.107143 2.197055 4.645457 5.824979 8.640278 8.515163 10.004438 9.137499 10.709475 8.165971 10.752351 9.422178 12.010212 8.481162 12.049049 9.112911 12.634628 4.159777 4.973825 2.524491 2.480444 4.358219 3.841761 1.788915 0.000000 8.048991 3.941390 3.503035 3.506490 2.194073 2.193426 1.106443 5.401456 6.271152 9.087904 9.137385 10.497294 9.529571 10.968669 9.170910 11.493417 9.940146 12.316632 9.595628 12.787391 9.975587 13.170901 3.836845 4.347662 4.349247 3.844732 2.559498 2.507122 2.506231 2.557971 0.000000 7.332497 3.373873 2.824015 2.829294 2.180464 2.181097 1.109985 4.625254 5.771934 8.669611 8.937785 9.956009 9.566907 10.343452 8.936021 10.944154 10.153936 11.616928 9.560279 12.155673 10.154920 12.469693 2.647852 3.832791 3.842363 2.661012 2.497996 3.094258 3.093960 2.501243 1.781353 0.000000 2.890945 2.166382 2.631410 2.997483 4.133993 4.382647 4.684424 1.119155 2.191361 4.632971 5.290153 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H25NS</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="-0.440254"
                                 y3="-1.149815"
                                 z3="-0.638956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.630928"
                                 y3="-0.378408"
                                 z3="-0.257303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.166924"
                                 y3="-1.374657"
                                 z3="0.706267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.647541"
                                 y3="-0.005996"
                                 z3="-1.275199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="5.40799"
                                 y3="-0.82651"
                                 z3="1.439018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.906124"
                                 y3="0.58457"
                                 z3="-0.605174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="6.495333"
                                 y3="-0.406091"
                                 z3="0.424646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.335057"
                                 y3="-0.792688"
                                 z3="-0.848829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.166744"
                                 y3="-0.448264"
                                 z3="0.093447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.71206"
                                 y3="-0.240314"
                                 z3="0.491178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.673641"
                                 y3="1.27736"
                                 z3="0.33777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.070709"
                                 y3="-0.885089"
                                 z3="0.219648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.934073"
                                 y3="2.084234"
                                 z3="1.475853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.395392"
                                 y3="-2.105484"
                                 z3="0.86873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.425814"
                                 y3="1.914635"
                                 z3="-0.904181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.013288"
                                 y3="-0.314704"
                                 z3="-0.67179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.953341"
                                 y3="3.493552"
                                 z3="1.375877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.633083"
                                 y3="-2.74152"
                                 z3="0.635057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.444421"
                                 y3="3.323607"
                                 z3="-1.007314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.252778"
                                 y3="-0.951595"
                                 z3="-0.908813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.709625"
                                 y3="4.119296"
                                 z3="0.131408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.568033"
                                 y3="-2.165565"
                                 z3="-0.257542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.444275"
                                 y3="-2.326873"
                                 z3="0.178524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.376793"
                                 y3="-1.626108"
                                 z3="1.437226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.197702"
                                 y3="0.738632"
                                 z3="-1.958128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.947266"
                                 y3="-0.892531"
                                 z3="-1.896101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.796679"
                                 y3="-1.598166"
                                 z3="2.13134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.106241"
                                 y3="0.049453"
                                 z3="2.044921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.625066"
                                 y3="1.525562"
                                 z3="-0.093961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.653991"
                                 y3="0.832678"
                                 z3="-1.382929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.359915"
                                 y3="0.046035"
                                 z3="0.946466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.871088"
                                 y3="-1.30638"
                                 z3="-0.104838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.318307"
                                 y3="-1.884128"
                                 z3="-1.09578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.190289"
                                 y3="-0.24797"
                                 z3="-1.800151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.062064"
                                 y3="0.64486"
                                 z3="0.184317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.309207"
                                 y3="-0.886971"
                                 z3="1.095907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.40201"
                                 y3="-0.50495"
                                 z3="1.519124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.128223"
                                 y3="1.605057"
                                 z3="2.44376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.666412"
                                 y3="-2.559574"
                                 z3="1.551138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.194957"
                                 y3="1.294495"
                                 z3="-1.778214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.784399"
                                 y3="0.633565"
                                 z3="-1.168285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.153366"
                                 y3="4.100512"
                                 z3="2.266201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.868651"
                                 y3="-3.682316"
                                 z3="1.145308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.247321"
                                 y3="3.800341"
                                 z3="-1.974426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.9728"
                                 y3="-0.497564"
                                 z3="-1.599135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.719384"
                                 y3="5.212207"
                                 z3="0.052151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.530522"
                                 y3="-2.656635"
                                 z3="-0.440344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 25 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">286.2856999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3993638 0.1156114 0.0980374</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= 17391 NPrTT= 86441 LenC2= 14421 LenP2D= 43844.</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= 278 RedAO= T EigKep= 9.17D-04 NBF= 278</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278</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= 263 263 263 264 264 MxSgAt= 47 MxSgA2= 47.</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">-1228.32035250973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.42451256622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104160056489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.67427610268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249763536455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.68086823993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006592137252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69339470737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012526467444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69468023175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285524375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69478553693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105305186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69479790931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012372379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69484721382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049304507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485116485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003951029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69484989659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001268258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485164115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001744555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485165293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485165359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485165366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1228.69485165364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1228.69485165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223055372392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.484743684470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.227574390040e+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=      254296 IEndB=      254296 NGot=   402653184 MDV=   402493091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402493091 LenY=   402415366</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652432 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.81D+02 7.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 6.62D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.74D-01 5.62D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.62D-05 6.22D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.55D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.79D-12 1.44D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.05D-15 2.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 653 with 144 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 239.60 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">284.373 19.667 243.177 3.458 -11.903 191.242</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.872 26.203 441.761 6.930 -31.888 384.675</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">PT6429.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  8 07:10:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-88.06592 -13.98395 -9.93994 -9.91947 -9.91775 -9.91706 -9.91306 -9.91258 -9.91183 -9.90765 -9.90691 -9.90661 -9.90648 -9.90373 -9.90332 -9.90278 -9.90276 -9.90223 -9.90016 -9.88796 -9.88702 -9.88671 -7.66654 -5.69001 -5.68546 -5.67535 -0.83664 -0.78735 -0.77130 -0.73332 -0.71897 -0.68804 -0.67445 -0.67402 -0.67359 -0.66890 -0.63401 -0.59395 -0.55909 -0.55424 -0.54911 -0.54133 -0.53629 -0.52082 -0.50497 -0.48619 -0.46460 -0.45118 -0.43815 -0.41992 -0.41699 -0.40918 -0.40163 -0.39550 -0.39338 -0.39012 -0.37873 -0.37301 -0.37085 -0.36934 -0.36631 -0.36071 -0.35499 -0.34324 -0.33567 -0.32682 -0.32041 -0.31449 -0.30762 -0.30161 -0.30129 -0.29745 -0.29571 -0.29119 -0.27757 -0.26908 -0.26698 -0.26296 -0.22723 -0.22453 -0.22093 -0.21506 -0.18147 -0.15969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.05077 -0.03997 -0.03566 -0.03105 0.01020 0.03930 0.08374 0.09015 0.09373 0.09651 0.10140 0.10216 0.10367 0.10676 0.11274 0.12343 0.12867 0.13066 0.13406 0.13468 0.13819 0.13888 0.14277 0.14913 0.15176 0.15445 0.15836 0.16584 0.16968 0.17103 0.17630 0.17932 0.19151 0.19412 0.20176 0.20444 0.20560 0.20869 0.21111 0.21552 0.21978 0.22387 0.22987 0.23277 0.24368 0.24555 0.25184 0.25714 0.26572 0.27219 0.27578 0.27917 0.28145 0.29183 0.29655 0.30256 0.30920 0.31589 0.31981 0.32339 0.32959 0.33596 0.34052 0.34257 0.34792 0.35117 0.35578 0.35868 0.36161 0.36716 0.37012 0.37200 0.37916 0.38194 0.38922 0.39163 0.39410 0.39992 0.40638 0.41215 0.41745 0.42733 0.43065 0.43241 0.44132 0.44223 0.45368 0.45650 0.46394 0.47333 0.47973 0.48499 0.49218 0.49530 0.49798 0.51080 0.51842 0.53156 0.53758 0.55215 0.55876 0.57962 0.60094 0.60325 0.61258 0.61501 0.62674 0.63337 0.63621 0.65140 0.65305 0.67367 0.67937 0.69994 0.72628 0.74100 0.74358 0.74819 0.78408 0.81354 0.83660 0.84551 0.85998 0.88510 0.90749 0.91164 0.91351 0.92377 0.93203 0.93687 0.94143 0.95129 0.95998 0.98040 1.00028 1.00633 1.00986 1.02478 1.03289 1.04015 1.05499 1.06793 1.08651 1.09844 1.10913 1.11920 1.12900 1.13699 1.14218 1.14664 1.15851 1.16762 1.18014 1.19669 1.20850 1.23261 1.23853 1.25770 1.29158 1.32104 1.33888 1.36407 1.39128 1.41984 1.46181 1.49373 1.51681 1.57590 5.18164 5.21131 5.31738 7.46182 22.29871 22.38576 22.48175 22.53982 22.54769 22.55656 22.55831 22.57123 22.58653 22.60754 22.63644 22.65332 22.65741 22.67377 22.67632 22.68468 22.68746 22.70390 22.77754 22.78578 31.55232 191.70415</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S 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="47">0.147114 -0.076231 -0.363826 -0.373981 -0.391103 -0.385801 -0.398503 -0.310166 -0.653347 -0.798603 0.526299 0.502482 -0.419492 -0.397149 -0.367051 -0.366245 -0.225496 -0.230733 -0.239473 -0.233079 -0.242557 -0.240116 0.173917 0.205825 0.213101 0.168086 0.191129 0.205671 0.204750 0.191633 0.214012 0.188903 0.195985 0.219188 0.278019 0.256930 0.276435 0.234275 0.236498 0.271125 0.254332 0.225555 0.225134 0.226082 0.224643 0.228218 0.227613</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S 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="22">0.147114 -0.076231 0.015915 0.007205 0.005698 0.010583 0.004412 0.105007 -0.118399 -0.522168 0.526299 0.502482 -0.185216 -0.160651 -0.095926 -0.111913 0.000059 -0.005600 -0.013391 -0.008436 -0.014339 -0.012503</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">3.96978417e-01 2.44433018e-01 2.85042915e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.84372794e+02 1.96667000e+01 2.43177342e+02 3.45792952e+00 -1.19025309e+01 1.91241895e+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">-15.2017 -7.2757 -0.0012 -0.0009 0.0016 3.9945 13.7509 15.9691 23.8035</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">-11.6506 14.2150 23.4558 33.1503 40.2738 60.9907 62.3549 77.7984 102.4420 131.8809 162.3086 178.1937 217.3846 233.4335 236.7725 261.5228 280.0027 317.4234 333.6583 367.4469 395.1396 402.6204 405.0198 442.5564 447.5302 476.8582 499.0082 551.4720 581.2639 613.2262 614.6036 625.7837 687.9749 699.1608 705.3936 707.5797 750.9351 759.1126 778.3437 787.6732 802.9547 815.8290 848.5364 851.7400 853.3026 855.7806 860.1688 901.8927 927.2366 932.8632 956.4437 977.4813 983.2070 989.0652 989.4295 990.5820 993.1513 995.9046 1000.5187 1026.8380 1028.2658 1042.5437 1056.6286 1074.7868 1078.7968 1083.6487 1102.5585 1118.7627 1146.7145 1155.7852 1159.5522 1170.4716 1171.7198 1172.8694 1177.4748 1186.5192 1190.4054 1209.4536 1231.2948 1252.9620 1259.0014 1265.2126 1266.4236 1287.9252 1297.8617 1320.9373 1329.3635 1337.8615 1338.6144 1341.3175 1348.8994 1363.2165 1379.6423 1388.0048 1388.3777 1435.9687 1440.7207 1449.9217 1454.6554 1460.2262 1460.8204 1466.8779 1473.9389 1479.4565 1479.5268 1481.4615 1590.1904 1592.7909 1608.7830 1611.7387 2818.1131 2828.3503 2869.4653 2966.6457 2985.2346 2986.8467 3012.2415 3018.9276 3024.5416 3030.6639 3034.5582 3036.5690 3046.6172 3055.6003 3100.6215 3115.8170 3119.4050 3121.9954 3127.3374 3134.3241 3140.3568 3144.8804 3152.5661 3162.1454 3164.8225</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">2.8689 5.1495 3.9671 4.4325 3.9864 3.6861 4.5334 4.1591 2.8011 3.1407 5.7159 5.2921 2.7640 2.4368 3.4852 3.4422 4.9045 2.3057 6.3028 2.2280 2.4052 2.8238 2.8647 3.3407 2.8942 3.7141 3.7140 1.8274 5.7454 6.2086 5.8832 5.4867 5.0837 3.6706 1.7479 1.8540 2.1903 2.4330 1.5837 1.8909 1.4531 3.1974 3.6437 1.2662 2.2354 1.6792 1.2525 2.2839 1.4641 1.4432 1.3049 1.4049 1.4113 2.4432 5.2430 5.5309 1.4891 1.3197 1.3122 2.3112 2.1240 2.4697 2.4260 1.5851 1.6020 1.5992 2.1621 2.4843 1.2656 1.6912 1.5697 1.1307 1.0543 1.1683 2.4535 1.1125 1.1398 1.8044 1.3629 1.5152 1.2645 1.1773 1.9168 1.2985 1.3270 1.3002 1.2645 1.3208 1.3754 1.4573 1.4691 1.4019 8.2014 3.2799 1.7717 2.2180 2.1281 1.0908 1.0847 1.0879 1.0837 1.0913 1.0907 1.6518 1.3354 2.2667 6.1120 6.0198 6.0768 6.0997 1.0716 1.0701 1.0703 1.0628 1.0615 1.0610 1.0845 1.0604 1.0877 1.0914 1.0854 1.0918 1.1034 1.1036 1.1077 1.0867 1.0856 1.0865 1.0874 1.0912 1.0925 1.0959 1.0953 1.1015 1.1010</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0002 0.0006 0.0013 0.0029 0.0038 0.0081 0.0104 0.0148 0.0173 0.0322 0.0887 0.0990 0.0770 0.0782 0.1151 0.1387 0.2266 0.1369 0.4134 0.1772 0.2213 0.2697 0.2769 0.3855 0.3415 0.4976 0.5449 0.3274 1.1437 1.3756 1.3093 1.2659 1.4177 1.0572 0.5124 0.5469 0.7277 0.8261 0.5653 0.6912 0.5520 1.2539 1.5457 0.5412 0.9590 0.7246 0.5460 1.0946 0.7417 0.7400 0.7033 0.7909 0.8038 1.4082 3.0241 3.1976 0.8654 0.7712 0.7739 1.4358 1.3232 1.5815 1.5958 1.0788 1.0984 1.1064 1.5485 1.8320 0.9806 1.3311 1.2435 0.9127 0.8528 0.9469 2.0042 0.9228 0.9516 1.5551 1.2174 1.4015 1.1809 1.1104 1.8113 1.2690 1.3170 1.3366 1.3166 1.3929 1.4520 1.5447 1.5749 1.5350 9.1975 3.7230 2.0122 2.6946 2.6025 1.3511 1.3523 1.3667 1.3625 1.3835 1.3961 2.1302 1.7222 2.9311 9.1060 8.9980 9.2666 9.3357 5.0142 5.0437 5.1922 5.5110 5.5734 5.5771 5.7979 5.6939 5.8623 5.9061 5.8891 5.9314 6.0340 6.0709 6.2743 6.2158 6.2238 6.2394 6.2661 6.3157 6.3481 6.3860 6.4140 6.4890 6.4972</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.1220 0.1405 0.0935 0.0992 0.0583 0.2589 0.4365 0.9288 0.1837 0.9275 1.7466 0.7296 1.7413 0.9365 0.5601 0.3756 0.3964 3.3545 0.3438 3.5637 5.0222 0.2438 0.1811 0.5855 0.2928 3.7227 4.5059 0.6318 9.5450 0.2600 5.5339 19.9006 39.8218 1.3726 88.4111 45.3712 41.2943 16.5736 9.2364 17.5954 0.2216 4.7489 2.4020 0.2223 2.8823 10.3726 0.2997 3.5983 1.1195 2.6313 3.4241 0.0595 0.1959 22.5181 2.3145 0.3442 2.0677 0.0282 1.0681 4.9052 13.2877 13.3377 4.4726 15.8814 5.5674 14.5562 44.7235 5.9188 8.1358 20.5604 15.6933 1.3142 0.1723 7.7979 1.5718 2.1202 2.0735 1.8413 5.4966 6.8951 2.6691 5.7150 2.9574 2.0128 13.6606 2.2656 5.5223 0.7865 1.9347 6.4016 1.2233 3.0468 0.6443 0.6362 1.0353 15.8186 8.1699 6.7266 3.3747 13.6616 6.8367 14.4958 2.6638 5.1545 13.9886 27.1929 1.7744 0.7030 8.5741 2.6721 47.0245 151.4495 95.3637 41.3374 32.9513 34.8397 12.8553 18.6069 38.0021 65.2642 49.9433 22.0669 18.2758 99.1629 17.4040 6.3047 4.7205 0.1325 1.1905 8.9159 26.4941 29.0205 31.2068 32.8236 23.3740</array>
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                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">286.2856999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H25NS/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)22-17-16-21-14-8-3-9-15-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,7,17,19,18,20,5,6,13,15,14,16,3,4,8,9,11,12,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3/rA:47SNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s1s8;s1;s10;s10;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
