<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.31644"
                        y3="-0.06385"
                        z3="0.4506"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.68905"
                        y3="-0.27293"
                        z3="0.1970"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.15983"
                        y3="1.74257"
                        z3="-1.48009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16733"
                        y3="-2.20347"
                        z3="1.46992"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.37562"
                        y3="-0.54695"
                        z3="-1.11687"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.36156"
                        y3="0.74737"
                        z3="1.07314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.24656"
                        y3="-0.15768"
                        z3="0.10378"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.61129"
                        y3="-1.63436"
                        z3="-1.88441"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.8170"
                        y3="-1.01067"
                        z3="-0.8544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.59267"
                        y3="0.90225"
                        z3="2.39294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.59195"
                        y3="2.12808"
                        z3="0.44025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.48408"
                        y3="0.78848"
                        z3="-0.65558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4878"
                        y3="-1.11745"
                        z3="0.86818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.89729"
                        y3="0.84369"
                        z3="-0.57737"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.89483"
                        y3="-1.03816"
                        z3="0.96572"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.56352"
                        y3="-0.05253"
                        z3="0.24646"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.94254"
                        y3="1.37446"
                        z3="-0.44115"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.41027"
                        y3="0.38488"
                        z3="-1.74923"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.36792"
                        y3="0.2993"
                        z3="1.30631"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.16174"
                        y3="-1.96034"
                        z3="-2.7710"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.44178"
                        y3="-2.51785"
                        z3="-1.25195"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.62065"
                        y3="-1.29597"
                        z3="-2.20765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.43377"
                        y3="-0.21845"
                        z3="-0.41767"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.30008"
                        y3="-1.33063"
                        z3="-1.78341"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.83739"
                        y3="-1.86303"
                        z3="-0.16367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.45443"
                        y3="-0.05991"
                        z3="2.89505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.12732"
                        y3="1.56518"
                        z3="3.08028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.59451"
                        y3="1.33182"
                        z3="2.23253"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.09739"
                        y3="2.06369"
                        z3="-0.52612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.21161"
                        y3="2.75448"
                        z3="1.09027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.64634"
                        y3="2.66704"
                        z3="0.29167"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.43201"
                        y3="1.59189"
                        z3="-1.15027"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.43751"
                        y3="-1.75472"
                        z3="1.57596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.40472"
                        y3="2.14407"
                        z3="-2.21495"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.09348"
                        y3="1.50205"
                        z3="-1.8000"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.26996"
                        y3="-2.62502"
                        z3="2.27283"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.1792"
                        y3="-2.14957"
                        z3="1.52918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.49723"
                        y3="2.3087"
                        z3="-0.08027"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.02571"
                        y3="1.42109"
                        z3="-0.26179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.77821"
                        y3="1.29284"
                        z3="-1.52102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 23 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.22419999999988</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/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/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-14936.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=000186115.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">000186115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 17 5 6 7 12 34 35 13 36 37 8 9 18 10 11 19 12 13 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 16 33 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7648 1.8044 1.5076 1.5036 1.4501 1.4159 1.0099 1.0158 1.4038 1.0068 1.015 1.5349 1.5367 1.1267 1.5353 1.5362 1.126 1.4162 1.43 1.0933 1.0997 1.0956 1.0949 1.0949 1.0973 1.0941 1.0944 1.0984 1.0925 1.0949 1.0985 1.4164 1.4126 1.3877 1.0835 1.3914 1.0864 1.0961 1.0989 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 5 5 6 12 12 34 13 13 36 2 2 2 8 8 9 2 2 2 10 10 11 2 2 12 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 3 3 7 4 4 7 12 12 16 13 13 16 1 1 14 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 6 7 7 34 35 35 36 37 37 8 9 18 9 18 18 10 11 19 11 19 19 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 14 14 7 15 15 16 32 32 16 33 33 14 15 15 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">106.4018 115.307 114.2961 115.369 115.9377 116.2208 112.2569 117.5854 116.6903 114.1207 109.7434 109.4608 110.6601 109.7983 108.6995 108.457 110.2037 115.9058 104.4998 109.7913 108.0433 107.9942 126.9255 115.0339 118.0404 111.4715 110.9993 112.2711 107.7255 107.9431 106.1676 112.2197 110.9224 111.0605 107.539 107.487 107.3926 111.6596 110.8756 111.655 107.8299 107.2249 107.3825 112.3854 110.7616 111.5667 107.2794 107.9105 106.6644 121.8572 117.3631 120.7412 120.5784 118.5973 120.7143 119.1177 119.3479 121.529 118.8656 119.953 121.165 123.3445 114.3949 122.2515 112.0694 107.1683 112.0714 108.0931 109.0968 108.1762</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 34 34 35 35 36 36 37 37 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 2 2 13 13 2 2 12 12 3 3 7 7 4 4 7 7 12 12 32 32 13 13 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">14 15 38 39 40 8 9 18 8 9 18 10 11 19 10 11 19 12 13 12 13 7 14 7 14 7 15 7 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 14 3 14 4 15 4 15 16 32 16 32 16 33 16 33 1 15 1 15 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-6.1356 174.9394 -57.5491 -175.9736 65.4991 178.1666 57.6033 -61.8748 -44.6575 -165.2208 75.3011 -178.2224 56.3386 -62.3689 45.0657 -80.3734 160.9192 -60.5622 119.2623 76.5864 -103.5891 159.045 -23.1975 23.8873 -158.3552 155.5885 -28.1986 14.4447 -169.3424 -171.6395 -51.5456 67.1073 -51.281 68.8129 -172.5342 67.2138 -172.6923 -54.0394 -66.4604 173.2296 53.8796 173.0098 52.6998 -66.6503 54.3653 -65.9447 174.7052 53.9479 174.2166 -66.0847 -177.2093 -56.9405 62.7581 -59.6596 60.6092 -179.6922 -51.7535 -171.7328 69.6074 -177.4026 62.618 -56.0417 65.0171 -54.9622 -173.622 2.2127 -175.4701 -177.6072 4.7101 -9.8574 174.0104 169.9836 -6.1486 -178.3842 0.7817 -0.6003 178.5656 -172.7709 5.7755 3.4366 -178.017 178.8486 -2.309 -0.2984 178.544 179.8259 0.8877 1.2978 -177.6404</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 57041 LenC2= 10672 LenP2D= 34388.</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= 224 RedAO= T EigKep= 3.63D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 14 out of a maximum of 209</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="114">0.00198 0.00289 0.00298 0.00313 0.00330 0.00399 0.00415 0.00531 0.00874 0.01049 0.01479 0.01573 0.01607 0.01675 0.01696 0.01770 0.01910 0.01955 0.02045 0.02074 0.02186 0.02970 0.03883 0.04350 0.04861 0.05157 0.05322 0.05357 0.05432 0.05466 0.05615 0.05637 0.05647 0.05663 0.05801 0.05925 0.06774 0.09712 0.10393 0.13517 0.15514 0.15788 0.15982 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16018 0.16025 0.16049 0.16071 0.16116 0.16163 0.16386 0.18205 0.18925 0.19447 0.21790 0.22756 0.23396 0.23609 0.24814 0.25118 0.25247 0.25557 0.25686 0.27833 0.27931 0.28464 0.28881 0.29012 0.29687 0.30841 0.31008 0.31678 0.32571 0.33730 0.33761 0.33867 0.33918 0.34080 0.34100 0.34154 0.34190 0.34252 0.34290 0.34357 0.34417 0.34447 0.34624 0.35078 0.35239 0.35557 0.37491 0.38264 0.39702 0.40101 0.41645 0.42290 0.43942 0.44476 0.44908 0.45176 0.45919 0.46018 0.46378 0.47393 0.66525</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98678439D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189441 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000177 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">3.47979 3.54178 2.83473 2.84399 2.74264 2.64257 1.91785 1.91664 2.63033 1.91685 1.92767 2.91713 2.92736 2.11846 2.91507 2.94405 2.09653 2.69555 2.71001 2.08851 2.08864 2.08289 2.08700 2.08897 2.09082 2.08492 2.08914 2.08655 2.09202 2.09064 2.08839 2.69623 2.68394 2.66090 2.06882 2.66862 2.07076 2.08139 2.08102 2.08152 1.79391 2.04108 2.07486 2.07857 2.10394 2.10156 2.07766 2.12372 2.03188 2.12071 1.93644 1.94215 1.94196 1.91531 1.86680 1.85812 1.94484 2.00525 1.85660 1.91593 1.87101 1.86261 2.16419 2.05479 2.06355 1.90965 1.93111 1.95129 1.89414 1.89107 1.88524 1.96845 1.91398 1.92293 1.87537 1.89105 1.88990 1.94561 1.90905 1.93963 1.89535 1.88376 1.88900 1.95385 1.91621 1.93746 1.87061 1.90318 1.87987 2.09916 2.07589 2.10801 2.05772 2.11294 2.11252 2.08523 2.07498 2.12297 2.08114 2.09630 2.10571 2.15070 2.01718 2.11529 1.93283 1.83966 1.93398 1.91108 1.93303 1.91089 0.00562 -3.13104 -1.07384 -3.13908 1.07849 3.07369 0.93579 -1.13327 -0.51128 -2.64919 1.56494 -3.05526 1.03494 -1.02165 0.53069 -1.66229 2.56430 -1.21903 1.88289 1.46959 -1.71168 3.11673 -0.00798 -0.01743 3.14105 -3.07899 0.05916 -0.06138 3.07676 -3.11725 -1.03114 1.07097 -0.96385 1.12226 -3.05882 1.04502 3.13113 -1.04995 -1.09510 3.09888 1.02033 3.03804 0.94884 -1.12971 1.02365 -1.06555 3.13909 0.94763 3.04393 -1.15460 -3.09394 -0.99763 1.08703 -1.07717 1.01914 3.10379 -0.86946 -2.94480 1.26182 -3.07736 1.13048 -0.94608 1.18373 -0.89160 -2.96817 0.01188 3.13626 -3.08986 0.03453 -0.00452 3.14052 3.09974 -0.03841 3.11425 -0.02474 -0.01037 3.13383 -3.12018 0.01211 0.01786 -3.13303 3.13556 -0.01124 -0.00872 3.12767 -3.13891 0.00751 0.01203 -3.12473</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">-0.00001 0.00004 -0.00003 -0.00007 -0.00001 0.00000 0.00004 0.00004 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00005 -0.00002 -0.00005 0.00006 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00005 0.00007 0.00006 0.00004 0.00002 0.00009 0.00001 0.00002 0.00001 0.00003 0.00000 0.00004 0.00002 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00013 0.00008 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00007 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00002 0.00005 0.00009 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00016 -0.00005 0.00006 -0.00001 0.00001 -0.00006 0.00012 0.00001 0.00004 0.00009 -0.00008 -0.00003 -0.00004 -0.00011 0.00006 0.00000 -0.00002 0.00001 0.00007 0.00011 -0.00009 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00013 -0.00014 -0.00008 -0.00006 -0.00005 -0.00029 -0.00022 -0.00026 -0.00073 -0.00066 -0.00070 -0.00020 -0.00012 -0.00024 0.00020 0.00028 0.00016 0.00025 0.00026 -0.00016 -0.00015 -0.00022 -0.00021 0.00020 0.00021 -0.00039 -0.00039 0.00022 0.00022 0.00012 0.00010 0.00012 0.00012 0.00010 0.00013 0.00002 0.00000 0.00002 -0.00026 -0.00027 -0.00026 -0.00025 -0.00026 -0.00024 -0.00015 -0.00016 -0.00015 -0.00005 0.00000 -0.00002 -0.00007 -0.00002 -0.00004 0.00001 0.00005 0.00004 0.00007 0.00007 0.00007 0.00020 0.00020 0.00019 0.00015 0.00016 0.00015 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00005 -0.00001 -0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">-0.00004 0.00011 -0.00001 0.00008 0.00019 -0.00001 0.00006 0.00002 -0.00010 0.00007 0.00004 -0.00002 0.00003 -0.00010 0.00003 0.00010 -0.00008 -0.00006 0.00014 0.00004 0.00006 0.00006 0.00004 0.00003 0.00006 0.00004 0.00003 0.00006 0.00004 0.00002 0.00008 0.00017 0.00009 0.00000 0.00003 0.00013 0.00002 0.00004 0.00003 0.00005 0.00007 -0.00011 -0.00033 -0.00023 -0.00006 0.00026 -0.00018 -0.00013 -0.00008 0.00002 -0.00014 0.00001 -0.00002 0.00002 -0.00004 0.00018 -0.00001 0.00012 -0.00003 -0.00013 -0.00003 0.00008 0.00017 -0.00024 0.00008 0.00005 -0.00008 0.00004 0.00002 0.00006 -0.00010 0.00011 0.00000 -0.00007 -0.00003 -0.00003 0.00001 0.00005 0.00002 -0.00002 0.00004 -0.00007 -0.00003 0.00009 0.00003 -0.00007 -0.00002 0.00002 -0.00005 0.00014 -0.00009 -0.00006 -0.00004 0.00008 -0.00004 0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00006 -0.00005 0.00008 -0.00009 -0.00005 0.00005 -0.00035 -0.00043 -0.00367 -0.00356 -0.00363 0.00055 0.00061 0.00039 -0.00109 -0.00102 -0.00125 0.00107 0.00117 0.00102 0.00273 0.00283 0.00268 0.00086 0.00086 -0.00078 -0.00078 0.00102 0.00121 -0.00180 -0.00161 0.00143 0.00127 -0.00027 -0.00043 -0.00030 -0.00029 -0.00044 -0.00037 -0.00035 -0.00050 -0.00017 -0.00015 -0.00030 -0.00053 -0.00057 -0.00054 -0.00037 -0.00041 -0.00038 -0.00043 -0.00047 -0.00044 -0.00004 0.00006 0.00003 0.00000 0.00010 0.00007 0.00001 0.00011 0.00008 0.00038 0.00033 0.00042 0.00042 0.00037 0.00045 0.00047 0.00042 0.00051 0.00024 0.00004 0.00024 0.00005 -0.00022 -0.00006 -0.00021 -0.00005 -0.00021 -0.00019 -0.00002 0.00000 0.00020 0.00016 0.00003 0.00000 -0.00008 0.00000 -0.00010 -0.00002 0.00007 -0.00001 0.00010 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">-0.00006 0.00017 0.00008 0.00009 0.00023 -0.00003 0.00004 0.00000 -0.00016 0.00004 0.00002 -0.00002 0.00002 -0.00008 0.00000 0.00011 -0.00010 -0.00004 0.00019 0.00003 0.00005 0.00005 0.00003 0.00003 0.00004 0.00004 0.00003 0.00006 0.00004 0.00002 0.00006 0.00021 0.00011 -0.00001 0.00002 0.00011 0.00001 0.00003 0.00001 0.00004 0.00006 -0.00011 -0.00034 -0.00040 -0.00011 0.00032 -0.00019 -0.00012 -0.00014 0.00014 -0.00013 0.00006 0.00007 -0.00006 -0.00007 0.00014 -0.00012 0.00018 -0.00003 -0.00016 -0.00001 0.00015 0.00027 -0.00033 0.00006 0.00003 -0.00008 0.00006 0.00002 0.00006 -0.00009 0.00013 0.00003 -0.00011 -0.00004 -0.00002 0.00000 0.00007 0.00005 -0.00008 0.00006 -0.00007 -0.00003 0.00010 0.00005 -0.00011 -0.00004 0.00003 -0.00004 0.00021 -0.00015 -0.00006 -0.00007 0.00009 -0.00002 0.00003 -0.00006 0.00004 -0.00004 0.00004 0.00000 0.00004 -0.00008 0.00004 0.00005 -0.00008 0.00008 -0.00009 -0.00002 0.00005 -0.00047 -0.00058 -0.00376 -0.00363 -0.00369 0.00026 0.00039 0.00013 -0.00181 -0.00169 -0.00194 0.00087 0.00105 0.00078 0.00293 0.00311 0.00284 0.00110 0.00112 -0.00094 -0.00093 0.00080 0.00101 -0.00160 -0.00139 0.00104 0.00088 -0.00005 -0.00021 -0.00019 -0.00019 -0.00032 -0.00025 -0.00025 -0.00037 -0.00015 -0.00015 -0.00028 -0.00078 -0.00084 -0.00080 -0.00062 -0.00067 -0.00063 -0.00058 -0.00063 -0.00059 -0.00009 0.00006 0.00001 -0.00007 0.00008 0.00003 0.00002 0.00016 0.00011 0.00046 0.00041 0.00049 0.00061 0.00057 0.00064 0.00063 0.00058 0.00066 0.00022 0.00001 0.00022 0.00001 -0.00021 -0.00004 -0.00019 -0.00002 -0.00019 -0.00019 0.00001 0.00001 0.00019 0.00011 0.00002 -0.00006 -0.00012 -0.00001 -0.00012 -0.00001 0.00010 0.00000 0.00017 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">3.47973 3.54195 2.83481 2.84408 2.74287 2.64253 1.91789 1.91664 2.63018 1.91689 1.92768 2.91710 2.92738 2.11838 2.91507 2.94417 2.09643 2.69552 2.71020 2.08855 2.08869 2.08294 2.08704 2.08900 2.09086 2.08496 2.08916 2.08661 2.09206 2.09067 2.08845 2.69645 2.68405 2.66089 2.06884 2.66873 2.07077 2.08142 2.08104 2.08156 1.79397 2.04098 2.07452 2.07817 2.10383 2.10188 2.07747 2.12360 2.03174 2.12084 1.93631 1.94221 1.94203 1.91525 1.86673 1.85826 1.94472 2.00543 1.85657 1.91577 1.87100 1.86276 2.16446 2.05446 2.06361 1.90968 1.93103 1.95135 1.89416 1.89113 1.88515 1.96859 1.91401 1.92282 1.87533 1.89103 1.88990 1.94568 1.90910 1.93955 1.89541 1.88369 1.88897 1.95396 1.91627 1.93735 1.87057 1.90321 1.87983 2.09937 2.07574 2.10795 2.05764 2.11303 2.11250 2.08526 2.07492 2.12301 2.08109 2.09634 2.10571 2.15074 2.01710 2.11533 1.93289 1.83958 1.93406 1.91099 1.93302 1.91095 0.00514 -3.13161 -1.07759 3.14048 1.07481 3.07395 0.93618 -1.13314 -0.51309 -2.65087 1.56300 -3.05439 1.03599 -1.02088 0.53362 -1.65918 2.56714 -1.21793 1.88401 1.46865 -1.71260 3.11753 -0.00697 -0.01903 3.13966 -3.07794 0.06004 -0.06143 3.07655 -3.11743 -1.03133 1.07065 -0.96409 1.12201 -3.05919 1.04487 3.13098 -1.05023 -1.09589 3.09804 1.01954 3.03743 0.94817 -1.13034 1.02307 -1.06618 3.13850 0.94754 3.04399 -1.15459 -3.09400 -0.99755 1.08705 -1.07715 1.01930 3.10390 -0.86901 -2.94440 1.26230 -3.07675 1.13105 -0.94544 1.18436 -0.89103 -2.96751 0.01210 3.13628 -3.08964 0.03454 -0.00472 3.14048 3.09955 -0.03843 3.11405 -0.02494 -0.01036 3.13384 -3.11999 0.01222 0.01788 -3.13309 3.13544 -0.01125 -0.00883 3.12766 -3.13882 0.00750 0.01221 -3.12466</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000125 0.000025 0.008049 0.001895</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">-3.099861e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">16 17 5 6 7 12 34 35 13 36 37 8 9 18 10 11 19 12 13 20 21 22 23 24 25 26 27 28 29 30 31 14 15 16 32 16 33 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8414 1.8742 1.5001 1.505 1.4513 1.3984 1.0149 1.0142 1.3919 1.0144 1.0201 1.5437 1.5491 1.121 1.5426 1.5579 1.1094 1.4264 1.4341 1.1052 1.1053 1.1022 1.1044 1.1054 1.1064 1.1033 1.1055 1.1042 1.1071 1.1063 1.1051 1.4268 1.4203 1.4081 1.0948 1.4122 1.0958 1.1014 1.1012 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">16 5 5 6 12 12 34 13 13 36 2 2 2 8 8 9 2 2 2 10 10 11 2 2 12 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 3 3 7 4 4 7 12 12 16 13 13 16 1 1 14 1 1 1 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">17 6 7 7 34 35 35 36 37 37 8 9 18 9 18 18 10 11 19 11 19 19 12 13 13 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 7 14 14 7 15 15 16 32 32 16 33 33 14 15 15 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">102.7834 116.9454 118.8807 119.0931 120.5472 120.4104 119.0411 121.6801 116.4184 121.5075 110.9497 111.277 111.2661 109.7394 106.9597 106.4623 111.4311 114.8924 106.3752 109.7744 107.2012 106.7198 123.9989 117.7308 118.2327 109.4151 110.6442 111.8005 108.5264 108.3506 108.0162 112.784 109.663 110.1755 107.4509 108.3492 108.283 111.4751 109.3807 111.1329 108.5957 107.9314 108.2317 111.9475 109.7909 111.0084 107.1779 109.0445 107.7086 120.2732 118.9397 120.7799 117.8984 121.0625 121.0387 119.4747 118.8877 121.6374 119.2403 120.1093 120.6482 123.2261 115.5758 121.1975 110.7432 105.405 110.8087 109.497 110.7547 109.486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">17 17 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 34 34 35 35 36 36 37 37 2 2 2 9 9 9 18 18 18 2 2 2 8 8 8 18 18 18 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 2 2 13 13 2 2 12 12 3 3 7 7 4 4 7 7 12 12 32 32 13 13 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">14 15 38 39 40 8 9 18 8 9 18 10 11 19 10 11 19 12 13 12 13 7 14 7 14 7 15 7 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 14 3 14 4 15 4 15 16 32 16 32 16 33 16 33 1 15 1 15 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">0.3219 -179.3953 -61.5262 180.1439 61.7931 176.1096 53.6167 -64.9317 -29.2943 -151.7872 89.6645 -175.0537 59.2978 -58.5364 30.4061 -95.2423 146.9234 -69.8454 107.8816 84.2012 -98.0719 178.5753 -0.457 -0.9989 179.9688 -176.4129 3.3897 -3.517 176.2856 -178.605 -59.0798 61.3619 -55.2243 64.3009 -175.2573 59.8754 179.4006 -60.1576 -62.7447 177.5527 58.4609 174.067 54.3644 -64.7274 58.6509 -61.0518 179.8564 54.2949 174.4045 -66.1537 -177.2694 -57.1598 62.282 -61.7174 58.3922 177.834 -49.8167 -168.7248 72.2968 -176.32 64.7719 -54.2065 67.8229 -51.0852 -170.0636 0.6804 179.6947 -177.0359 1.9784 -0.2589 179.9385 177.6022 -2.2004 178.4332 -1.4176 -0.5941 179.5551 -178.7731 0.6939 1.0233 -179.5097 179.6541 -0.6441 -0.4994 179.2024 -179.8465 0.43 0.6894</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>
                  </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="-4.316437"
                                 y3="-0.063848"
                                 z3="0.450597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.689049"
                                 y3="-0.272928"
                                 z3="0.1970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.159833"
                                 y3="1.74257"
                                 z3="-1.480088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.167329"
                                 y3="-2.203468"
                                 z3="1.469917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.375622"
                                 y3="-0.546953"
                                 z3="-1.116871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.361564"
                                 y3="0.747372"
                                 z3="1.073137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.246562"
                                 y3="-0.157678"
                                 z3="0.103776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.61129"
                                 y3="-1.634362"
                                 z3="-1.884405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.816998"
                                 y3="-1.010672"
                                 z3="-0.854402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.592665"
                                 y3="0.902253"
                                 z3="2.392935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.591954"
                                 y3="2.128077"
                                 z3="0.440252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.484077"
                                 y3="0.788479"
                                 z3="-0.655582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.487801"
                                 y3="-1.117452"
                                 z3="0.868181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.897286"
                                 y3="0.843688"
                                 z3="-0.577366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.894826"
                                 y3="-1.038162"
                                 z3="0.965723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.563523"
                                 y3="-0.052534"
                                 z3="0.246458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.942541"
                                 y3="1.37446"
                                 z3="-0.441148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.410272"
                                 y3="0.384877"
                                 z3="-1.749225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.367917"
                                 y3="0.299303"
                                 z3="1.306305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.161742"
                                 y3="-1.960336"
                                 z3="-2.771004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.441782"
                                 y3="-2.517853"
                                 z3="-1.251954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.620649"
                                 y3="-1.295972"
                                 z3="-2.207647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.433766"
                                 y3="-0.218451"
                                 z3="-0.417667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.300084"
                                 y3="-1.330631"
                                 z3="-1.783411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.837394"
                                 y3="-1.863032"
                                 z3="-0.163665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.454425"
                                 y3="-0.059907"
                                 z3="2.895048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.12732"
                                 y3="1.565183"
                                 z3="3.080283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.594511"
                                 y3="1.331823"
                                 z3="2.232532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.09739"
                                 y3="2.063686"
                                 z3="-0.526122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.211606"
                                 y3="2.754483"
                                 z3="1.090272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.646337"
                                 y3="2.667041"
                                 z3="0.291672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.432014"
                                 y3="1.591892"
                                 z3="-1.150268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.437508"
                                 y3="-1.754715"
                                 z3="1.575962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.404722"
                                 y3="2.144072"
                                 z3="-2.214949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.093479"
                                 y3="1.502049"
                                 z3="-1.800003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.269957"
                                 y3="-2.625015"
                                 z3="2.272832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.179204"
                                 y3="-2.149569"
                                 z3="1.529179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.497226"
                                 y3="2.308701"
                                 z3="-0.080269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.025711"
                                 y3="1.421092"
                                 z3="-0.261794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.778214"
                                 y3="1.292835"
                                 z3="-1.521021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.22419999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7399538 0.2466618 0.2378643</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5655 -2.8736 3.4391 -7.7375 3.8426 -9.1841</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.5610 -20.2434 -30.5322 15.5763 30.0959 -29.0471 31.3682 -9.7912 -0.1281 11.7997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4677.2651 -1189.6869 -995.2320 -63.3082 164.2678 101.6884 -29.5266 81.8616 -47.0455 -966.0863 -986.2391 -298.5692 -17.0179 29.9087 43.9051</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="-4.465515"
                                 y3="-0.242444"
                                 z3="0.450415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.661341"
                                 y3="-0.119012"
                                 z3="0.13522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.055834"
                                 y3="1.826817"
                                 z3="-1.380441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.290523"
                                 y3="-2.023554"
                                 z3="1.590559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.352863"
                                 y3="-0.560807"
                                 z3="-1.120501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.436216"
                                 y3="0.78043"
                                 z3="1.060166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.210892"
                                 y3="-0.073456"
                                 z3="0.157817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.550694"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.723444"
                                 y3="-1.211717"
                                 z3="-0.808234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.656541"
                                 y3="1.056105"
                                 z3="2.362356">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.900612"
                                 y3="2.126851"
                                 z3="0.428801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.568841"
                                 y3="0.873157"
                                 z3="-0.570628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a13"
                                 x3="-0.476266"
                                 y3="-1.072452"
                                 z3="0.923582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.993873"
                                 y3="0.851354"
                                 z3="-0.503353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.894578"
                                 y3="-1.093019"
                                 z3="0.995478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.635523"
                                 y3="-0.125145"
                                 z3="0.282424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.072125"
                                 y3="1.163829"
                                 z3="-0.629939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.560754"
                                 y3="0.308218"
                                 z3="-1.797484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.355172"
                                 y3="0.225049"
                                 z3="1.339297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.017359"
                                 y3="-1.878457"
                                 z3="-2.820458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.240677"
                                 y3="-2.441473"
                                 z3="-1.304184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.522253"
                                 y3="-1.092571"
                                 z3="-2.228509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.431168"
                                 y3="-0.510632"
                                 z3="-0.331479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.189112"
                                 y3="-1.566304"
                                 z3="-1.7460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.588995"
                                 y3="-2.08103"
                                 z3="-0.13714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.355574"
                                 y3="0.118124"
                                 z3="2.859205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.294233"
                                 y3="1.633824"
                                 z3="3.056454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.743041"
                                 y3="1.6433"
                                 z3="2.16267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.40834"
                                 y3="1.974741"
                                 z3="-0.543123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.624047"
                                 y3="2.625869"
                                 z3="1.100787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.04613"
                                 y3="2.81294"
                                 z3="0.285789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.561529"
                                 y3="1.597028"
                                 z3="-1.069272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.403727"
                                 y3="-1.85857"
                                 z3="1.591695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.495536"
                                 y3="2.488457"
                                 z3="-1.917292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.067422"
                                 y3="1.862679"
                                 z3="-1.444429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.136276"
                                 y3="-2.786965"
                                 z3="2.104331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.298894"
                                 y3="-1.978037"
                                 z3="1.443344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.70456"
                                 y3="2.131475"
                                 z3="-0.253523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.170642"
                                 y3="1.134884"
                                 z3="-0.558301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.768098"
                                 y3="1.011605"
                                 z3="-1.677644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.22419999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.136199 0.000000 5.298723 2.942980 0.000000 5.205015 2.761238 4.869012 0.000000 7.004242 1.500073 3.323350 3.707118 0.000000 7.003710 1.504976 3.566190 3.570384 2.561479 0.000000 4.688598 1.451340 2.449759 2.421151 2.541584 2.548612 0.000000 6.526282 2.507800 3.702212 3.730453 1.543677 3.900267 2.841956 0.000000 8.341627 2.517216 4.797027 4.265939 1.549092 3.019358 3.816663 2.529409 0.000000 6.543800 2.518146 4.143042 3.456295 3.902507 1.542591 2.868066 5.012634 4.412226 0.000000 7.737819 2.581837 3.384692 5.038662 3.150218 1.557927 3.485596 4.588310 3.654223 2.536305 0.000000 4.179852 2.540931 1.398385 3.714858 3.300752 3.420300 1.426426 3.443624 4.777747 3.686217 3.822003 0.000000 4.102061 2.469803 3.741311 1.391912 3.527609 3.454617 1.434076 3.477561 4.544903 3.339116 4.677997 2.454919 0.000000 2.866196 3.835358 2.433538 4.227059 4.611852 4.698437 2.480606 4.448966 6.085797 4.645399 5.143129 1.426786 2.835542 0.000000 2.762298 3.785933 4.239638 2.448404 4.775077 4.719085 2.484790 4.475813 5.901663 4.370073 5.803665 2.841850 1.420281 2.457018 0.000000 1.841426 4.299389 3.717348 3.725173 5.200192 5.210325 2.849610 4.873883 6.542678 4.913582 5.978437 2.448568 2.443535 1.408088 1.412170 0.000000 1.874232 6.897153 5.224822 6.621784 7.638421 7.705754 5.482855 7.202756 9.112467 7.364808 8.100178 4.513046 5.341938 3.096660 4.222813 2.903600 0.000000 7.397616 2.174123 2.958833 4.697866 1.121039 2.899079 3.080702 2.156212 2.154220 4.322176 2.894698 3.408620 4.305106 4.765962 5.441881 5.613832 7.768917 0.000000 7.884910 2.106477 4.565991 3.809387 2.769982 1.109434 3.372166 4.157176 2.609944 2.150035 2.156961 4.411999 4.066479 5.692091 5.423596 6.093279 8.705087 3.236883 0.000000 7.443306 3.458096 4.432864 4.739208 2.176837 4.722750 3.923197 1.105194 2.721087 5.966859 5.232620 4.395628 4.570082 5.376879 5.521008 5.860998 8.019643 2.474530 4.849541 0.000000 6.361994 2.764537 4.430346 3.075221 2.192624 4.171346 2.967391 1.105259 2.814676 5.084241 5.160253 3.846977 3.128107 4.684693 4.115409 4.786191 7.300978 3.089781 4.309226 1.794244 0.000000 5.725136 2.798670 3.075645 3.937729 2.204900 4.241081 2.613445 1.102216 3.504140 5.194176 4.804432 2.793411 3.306527 3.617444 4.029288 4.148765 6.240500 2.510672 4.742446 1.789794 1.786070 0.000000 8.935002 2.836039 5.070260 4.809169 2.223606 2.753789 4.270980 3.511644 1.104395 4.172525 3.142761 5.193472 5.096443 6.570060 6.489611 7.103774 9.654299 2.513590 2.119077 3.727255 3.854029 4.383719 0.000000 9.026595 3.467459 5.360120 5.151767 2.184968 4.056399 4.656109 2.719874 1.105434 5.492680 4.475420 5.474539 5.397806 6.754150 6.689617 7.264096 9.719554 2.483552 3.663804 2.443033 3.107152 3.728685 1.781545 0.000000 8.282557 2.763973 5.412975 3.723999 2.192282 3.309138 3.940677 2.813151 1.106413 4.452356 4.301212 5.118860 4.320730 6.316756 5.685821 6.538054 9.262126 3.085859 2.748189 3.116291 2.646981 3.841325 1.792533 1.792627 0.000000 6.310100 2.751331 4.752216 2.707505 4.158557 2.200676 2.940153 5.059111 4.563485 1.103290 3.511266 4.004648 2.918861 4.802418 3.937491 4.756873 7.388027 4.813870 2.513950 6.056639 4.888614 5.295757 4.476056 5.663404 4.336189 0.000000 7.483717 3.465053 4.973300 4.420421 4.718770 2.175685 3.956920 5.960784 5.007550 1.105523 2.741410 4.683111 4.421396 5.627818 5.406425 5.923826 8.250674 5.038747 2.461476 6.852070 6.060791 6.205157 4.543487 6.074121 5.067109 1.793693 0.000000 5.798009 2.838938 3.613803 3.738703 4.269523 2.197021 2.692559 5.231272 5.085292 1.104154 2.809846 3.128110 3.224494 3.901994 3.975778 4.251755 6.468749 4.557339 3.084252 6.233637 5.380714 5.178435 4.945956 6.120021 5.221036 1.785082 1.790289 0.000000 8.240183 2.809975 3.458653 5.500886 2.806492 2.223048 3.861361 4.248643 3.212956 3.514897 1.107051 4.127010 5.150415 5.517924 6.316595 6.451305 8.519590 2.251471 2.570555 4.687026 4.978044 4.536345 2.695932 3.820408 4.080041 4.385968 3.783439 3.812478 0.000000 8.607625 3.509830 4.418951 5.741898 4.087167 2.195049 4.452548 5.582161 4.287343 2.815456 1.106319 4.842100 5.524631 6.105996 6.655556 6.886219 8.986455 3.860321 2.427574 6.184381 6.094448 5.876405 3.541253 5.098805 4.867093 3.811403 2.564603 3.223854 1.781275 0.000000 7.194720 2.960925 2.776697 5.308132 3.667957 2.209734 3.422830 4.920631 4.495345 2.747796 1.105128 3.366643 4.676060 4.559846 5.593689 5.527227 7.363945 3.298257 3.085555 5.626616 5.548480 4.888447 4.137095 5.281886 5.148810 3.789640 3.021333 2.566863 1.801469 1.785787 0.000000 3.052584 4.714682 2.645792 5.321421 5.367506 5.493523 3.461587 5.187853 6.888982 5.464503 5.688578 2.177944 3.930129 1.094773 3.456063 2.190534 2.585299 5.331895 6.533826 6.009315 5.551706 4.252939 7.340598 7.485705 7.226751 5.741410 6.371922 4.622529 6.004901 6.635436 4.954307 0.000000 2.857509 4.655336 5.335270 2.699296 5.627196 5.538220 3.475466 5.237802 6.612132 5.057175 6.735867 3.937611 2.186198 3.449767 1.095799 2.184647 4.603358 6.389645 6.129444 6.246078 4.691222 4.872584 7.227124 7.395346 6.241079 4.432408 6.034332 4.742494 7.282296 7.528960 6.582524 4.364265 0.000000 5.368854 3.957754 1.014882 5.768982 4.248089 4.514176 3.371723 4.493996 5.720235 4.999846 4.143516 2.104298 4.555328 2.631415 4.823745 4.031032 4.935290 3.756155 5.527779 5.118622 5.262561 3.735842 5.981785 6.198093 6.382206 5.644468 5.766399 4.346775 4.170430 5.108683 3.379190 2.404602 5.903459 0.000000 6.215735 2.602908 1.014244 4.991747 2.762349 3.052517 2.655081 3.469662 4.112312 3.935637 2.634268 2.102388 4.074978 3.358560 4.843835 4.543707 6.232642 2.184271 3.957874 4.097796 4.309920 3.105719 4.264511 4.646915 4.860060 4.652717 4.670695 3.628294 2.510938 3.687400 2.203298 3.657949 5.925759 1.748723 0.000000 5.286997 3.771842 5.785112 1.014354 4.642319 4.520431 3.357465 4.503358 5.085457 4.248524 6.014622 4.554010 2.109340 4.846446 2.681535 4.080547 6.888223 5.663769 4.674154 5.451337 3.692335 4.698737 5.654769 5.918111 4.404563 3.351864 5.133935 4.517062 6.499781 6.666776 6.279246 5.930683 2.503207 6.643237 5.971748 0.000000 6.101361 2.301853 4.898558 1.020077 3.113309 3.008233 2.542392 3.390234 3.396364 3.190378 4.521604 3.959018 2.059473 4.757877 3.343965 4.501175 7.399980 4.161996 3.015410 4.325057 2.786947 3.856128 3.887726 4.323748 2.784439 2.530171 4.079015 3.733696 4.901048 5.169104 4.985154 5.830711 3.707516 5.870555 4.810812 1.775100 0.000000 2.487601 6.763172 4.901439 6.753943 7.603108 7.385241 5.403016 7.382492 9.083825 6.961527 7.635720 4.334523 5.434076 3.008147 4.455711 3.108132 1.101422 7.648063 8.433909 8.237288 7.573742 6.450939 9.510433 9.746715 9.302784 7.104075 7.758009 5.979353 8.119580 8.452471 6.806399 2.354498 4.961766 4.539983 5.899685 7.114755 7.470535 0.000000 2.412882 7.961983 6.318519 7.505996 8.708706 8.764877 6.534285 8.216002 10.171624 8.354714 9.178563 5.607926 6.284443 4.186742 5.065817 3.845979 1.101230 8.857552 9.755502 9.013376 8.262827 7.248862 10.731148 10.771794 10.284454 8.328090 9.217891 7.447227 9.615742 10.045473 8.428743 3.674285 5.270000 5.990480 7.328334 7.673596 8.336116 1.798744 0.000000 2.488539 6.775135 4.901348 6.744107 7.313752 7.710459 5.416328 6.752225 8.820732 7.589438 8.030566 4.344930 5.434104 3.016781 4.453329 3.111582 1.101495 7.363503 8.701041 7.463305 6.940360 5.720037 9.421033 9.321046 9.043149 7.673374 8.524984 6.746829 8.310770 8.986302 7.316665 2.362580 4.951438 4.526954 5.901864 7.084225 7.448954 1.812806 1.798681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7362905 0.2372658 0.2296315</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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 11628 NPrTT= 57041 LenC2= 10622 LenP2D= 34192.</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= 224 RedAO= T EigKep= 3.64D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 217 217 217 MxSgAt= 40 MxSgA2= 40.</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">-1070.04301958700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.18065197929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137632392289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.47804456740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297392588106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.47701760651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001026960883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48176921588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004751609365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48227131764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000502101763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48229822380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026906156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48230223384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004010041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249365881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191424968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249421112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000552311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249409567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249433706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249434267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249434307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249434316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48249434319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1070.48249434</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">1.066564809694e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.366233085522e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.800879203225e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   402653184 MDV=    84948739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948739 LenY=    84898122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.37369288e-01 5.28591448e-01 -4.89952860e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027930800 -0.022138519 0.018405254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255275 0.005426476 -0.015290379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002616863 -0.008832060 0.000189991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004919563 0.009733929 0.001118068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966249 -0.003646247 0.007640256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011778426 -0.008536214 0.007836872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697241 -0.009438595 0.009411420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005450536 -0.001263824 0.000656279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002268992 0.002798353 -0.001207375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455393 -0.000411269 0.000540871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003957680 0.005966499 0.000677846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001881626 0.009410447 -0.003638790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002993873 -0.007189072 -0.000640217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009356411 0.002973635 -0.003986724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012350682 -0.006079352 0.003442154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000646681 0.003747574 -0.001137474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005124485 0.017911074 -0.011347610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004740108 -0.005662878 -0.000699493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008898229 0.005584204 0.000130633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005332918 -0.000070407 -0.006046800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554821 -0.002108691 0.003790809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004333113 0.002692178 -0.001951550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241067 0.004505662 0.001544972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002246187 -0.000697642 -0.006608148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002848976 -0.004153465 0.003476115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206972 -0.006488380 0.002728667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005205829 0.004346875 0.003081639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002978543 0.001751305 -0.002083725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005067195 -0.000208178 -0.007613178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005980231 0.001886764 0.005428046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003256795 -0.000248924 -0.001254525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003276848 0.005597387 -0.004544201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003592736 -0.004215619 0.002705997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008560021 0.006670191 -0.004776611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004928547 0.002219033 0.001949261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009379300 -0.007712877 0.006570598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007392032 0.003748103 -0.006135277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002105730 0.003991118 0.001909004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393382 -0.001631553 0.001144675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000499491 -0.000227043 -0.005417351</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027930800</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006456829</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">-1070.49804228540</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806331277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021027372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806280341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000509361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806354686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000743456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806357730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806358339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806358345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49806358349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1070.49806358</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">1.065834146535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.333127141774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784875219989e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399646.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171846 IEndB=      171846 NGot=   402653184 MDV=    84948739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948739 LenY=    84898122</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-88.072683 -13.994636 -13.985194 -13.982153 -9.933850 -9.928961 -9.928346 -9.924925 -9.919681 -9.913643 -9.902431 -9.881713 -9.879973 -9.877336 -9.873577 -9.873006 -9.870565 -7.673781 -5.697350 -5.691976 -5.682708 -0.846231 -0.819476 -0.805686 -0.746211 -0.706261 -0.701649 -0.674540 -0.639763 -0.628747 -0.610685 -0.609109 -0.578446 -0.543227 -0.528370 -0.522343 -0.493675 -0.475807 -0.461990 -0.436431 -0.430793 -0.415869 -0.400259 -0.397535 -0.391774 -0.385410 -0.376698 -0.370899 -0.358639 -0.350059 -0.348451 -0.336722 -0.335895 -0.328664 -0.325588 -0.317254 -0.310792 -0.306256 -0.298583 -0.290876 -0.286915 -0.280597 -0.276009 -0.267389 -0.255263 -0.182585 -0.161177 -0.153110 -0.149561 -0.005569 0.008293 0.016575 0.042674 0.055063 0.071237 0.084214 0.099542 0.103997 0.106255 0.107415 0.116381 0.117188 0.126264 0.132773 0.135120 0.144907 0.148090 0.154792 0.161643 0.164340 0.168275 0.168490 0.171616 0.179244 0.184446 0.190618 0.192579 0.203850 0.211426 0.218744 0.220704 0.223042 0.229162 0.232655 0.236116 0.247421 0.251606 0.254912 0.259900 0.268909 0.276293 0.291678 0.297880 0.303142 0.307576 0.322205 0.326645 0.333001 0.337694 0.339851 0.354389 0.361812 0.366131 0.371003 0.383364 0.389333 0.396637 0.396987 0.404211 0.407421 0.424313 0.431489 0.439315 0.443092 0.453690 0.458996 0.462233 0.471759 0.480883 0.500195 0.510807 0.514031 0.540254 0.540483 0.556772 0.566555 0.594287 0.601062 0.620497 0.628098 0.642623 0.659786 0.677033 0.696062 0.705843 0.712714 0.735530 0.768066 0.790629 0.805506 0.830365 0.835701 0.875638 0.888968 0.904087 0.917909 0.924184 0.958099 0.969476 0.971197 0.982578 1.002455 1.006332 1.036354 1.043856 1.061731 1.067186 1.071686 1.081820 1.084092 1.093531 1.105966 1.110166 1.135907 1.158260 1.165406 1.173944 1.182517 1.197169 1.198576 1.214086 1.243089 1.277203 1.286663 1.314923 1.331876 1.347210 1.362798 1.390848 1.426310 1.507801 1.538043 1.609639 5.142859 5.164218 5.260894 7.473631 22.348191 22.526830 22.548834 22.558084 22.618937 22.636302 22.648736 22.656678 22.667676 22.669080 22.731611 22.740418 22.824607 31.524248 31.544503 31.611082 191.729216</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT4857.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T00:45:25.000+02:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74104 1.22735 0.97784 1.00780 1.07716 0.85922 1.79051 1.80011 1.80474 0.21214 0.21090 0.21030 0.59817 0.71834 0.77586 0.38265 0.65274 0.78054 1.15920 0.83111 0.79890 0.79843 0.90348 1.15722 0.99518 0.06364 0.38777 0.18281 1.15901 0.83138 0.80724 0.77621 0.98162 1.06458 1.11177 0.22603 0.34782 0.41830 1.15903 0.83134 0.81085 0.76605 0.98671 1.03724 1.13096 0.22688 0.30462 0.44429 1.17442 0.81417 0.73318 0.52948 0.85645 0.88864 0.81537 0.03356 0.10791 0.06581 1.17442 0.81413 0.73326 0.53936 0.88173 0.84447 0.83539 0.10844 0.07598 0.03391 1.17419 0.81406 0.73424 0.36996 0.79901 0.90595 0.91414 -0.11678 0.15059 0.20018 1.17424 0.81423 0.72375 0.70935 0.91230 0.89458 0.90302 0.18578 0.19290 0.20191 1.17427 0.81426 0.72564 0.69470 0.88130 0.90354 0.91698 0.16041 0.20966 0.22710 1.17423 0.81424 0.72298 0.71444 0.91032 0.92819 0.87388 0.18070 0.23431 0.16995 1.17427 0.81429 0.72441 0.69499 0.91565 0.88012 0.90755 0.23899 0.15751 0.21564 1.17443 0.81382 0.76417 0.34882 0.92815 0.82138 0.80788 -0.21388 0.01484 0.07797 1.17444 0.81387 0.76764 0.34113 0.91887 0.82979 0.80759 -0.18364 0.01923 0.08133 1.17419 0.81406 0.72890 0.58615 0.88535 0.89703 0.88677 -0.01869 0.22349 0.25378 1.17420 0.81415 0.73140 0.56352 0.88641 0.89503 0.88542 0.09464 0.21380 0.24993 1.17446 0.81391 0.74295 0.67786 0.82781 0.88707 0.84605 -0.04766 0.09421 0.15924 1.17427 0.81437 0.72368 0.81432 0.92807 0.86666 0.90174 0.25173 0.18570 0.21072 0.51865 0.32157 0.52145 0.27300 0.51140 0.28444 0.50903 0.27112 0.51040 0.23655 0.51359 0.26537 0.51012 0.27725 0.50913 0.28235 0.51034 0.25009 0.51134 0.28224 0.50874 0.25581 0.51278 0.27590 0.50961 0.27391 0.51017 0.26419 0.51645 0.26217 0.51403 0.25535 0.49746 0.20528 0.49511 0.17428 0.49728 0.21128 0.48496 0.19242 0.50758 0.23128 0.50633 0.23509 0.50758 0.23175</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.172571 -0.277731 -0.723966 -0.697972 -0.018979 -0.041085 0.054470 -0.712060 -0.707852 -0.723233 -0.723431 0.462422 0.429741 -0.431051 -0.508485 -0.175903 -0.871241 0.159788 0.205552 0.204160 0.219840 0.253056 0.221036 0.212631 0.208527 0.239569 0.206420 0.235444 0.211320 0.216475 0.225637 0.221382 0.230619 0.297266 0.330611 0.291437 0.322618 0.261142 0.258584 0.260672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.48337418e-01 5.24698416e-01 -5.59069392e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4104 1.3337 -1.4210</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.1528 -103.6917 -109.9887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6467 5.2580 -9.7398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5417 3.9194 -2.3777 -6.6467 5.2580 -9.7398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.5528 -20.9219 -35.1711 21.4404 30.6779 -34.5940 34.1047 -7.4973 -4.1949 12.9803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4919.0409 -1103.8605 -1039.1841 -106.7205 168.3247 41.0704 -73.8556 45.0362 -23.3029 -1027.4863 -1023.7593 -303.3544 -21.7644 14.9331 22.9821</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1070.4980636</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.148E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.032E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1462087,2.9139497,-1.767741,-4.941642,3.90916,-7.2413262</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H23N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9483374 0.5246984 -0.5590694</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.46551505"
                        y3="-0.24244378"
                        z3="0.45041481">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019566 -0.000028466 0.000035190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000041609 0.000005373 -0.000016268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009810 -0.000079065 0.000047828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008007 0.000096819 -0.000067239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021482 0.000025199 0.000030118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014945 -0.000084296 -0.000024343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000031621 0.000033132 -0.000049640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000045657 0.000039100 0.000001664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001647 0.000002555 -0.000029298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033214 0.000004844 -0.000023974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000020625 -0.000001599 -0.000015996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000089082 0.000033026 0.000000327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000062011 -0.000082752 0.000079207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000056507 -0.000003086 0.000002723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014473 -0.000044856 0.000043896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000064027 0.000032046 -0.000035470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001058 -0.000008153 -0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015100 -0.000015341 0.000014791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014291 0.000025770 0.000012806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011465 -0.000006171 -0.000012464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000015441 -0.000019236 0.000020089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000037580 -0.000002637 0.000003097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022330 0.000003111 0.000004207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008264 -0.000008388 -0.000014849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003852 -0.000022840 0.000021976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000015237 -0.000019606 0.000013362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010942 0.000013315 0.000004963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000025755 0.000011328 -0.000002947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000215 0.000003092 -0.000019336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005091 0.000013880 0.000004634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000042368 0.000025311 -0.000022349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005914 0.000010754 -0.000009031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009421 -0.000001822 0.000012142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000006970 0.000034358 -0.000026175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000041350 0.000030442 -0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000019289 -0.000044100 0.000021346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000008663 -0.000010284 0.000014058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000007569 0.000027389 0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000012417 -0.000001759 0.000010063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000013392 0.000013612 -0.000024327</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="1.66134056"
                        y3="-0.11901204"
                        z3="0.13522012"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.05583353"
                        y3="1.82681651"
                        z3="-1.38044116"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.29052255"
                        y3="-2.02355401"
                        z3="1.59055929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3528627"
                        y3="-0.56080699"
                        z3="-1.12050069"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43621574"
                        y3="0.78043004"
                        z3="1.06016645"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21089152"
                        y3="-0.07345626"
                        z3="0.15781694"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47455461"
                        y3="-1.55069389"
                        z3="-1.91525781"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.72344389"
                        y3="-1.2117166"
                        z3="-0.80823354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.65654126"
                        y3="1.05610484"
                        z3="2.36235628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90061162"
                        y3="2.12685123"
                        z3="0.42880113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5688407"
                        y3="0.87315709"
                        z3="-0.57062813"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.47626633"
                        y3="-1.07245202"
                        z3="0.92358172"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99387273"
                        y3="0.85135403"
                        z3="-0.50335276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.89457754"
                        y3="-1.09301882"
                        z3="0.99547778"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63552334"
                        y3="-0.12514548"
                        z3="0.28242399"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.0721254"
                        y3="1.16382922"
                        z3="-0.6299389"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.56075372"
                        y3="0.30821762"
                        z3="-1.7974836"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.35517228"
                        y3="0.22504926"
                        z3="1.33929732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.0173594"
                        y3="-1.87845696"
                        z3="-2.820458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.24067664"
                        y3="-2.44147293"
                        z3="-1.30418389"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52225338"
                        y3="-1.09257112"
                        z3="-2.228509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.43116801"
                        y3="-0.51063187"
                        z3="-0.3314791"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.18911196"
                        y3="-1.56630395"
                        z3="-1.7459996"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.58899493"
                        y3="-2.08103029"
                        z3="-0.13713993"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.35557409"
                        y3="0.11812405"
                        z3="2.8592054"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29423312"
                        y3="1.63382438"
                        z3="3.05645362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.74304098"
                        y3="1.64329988"
                        z3="2.16267021"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40834001"
                        y3="1.97474082"
                        z3="-0.54312338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.62404662"
                        y3="2.62586941"
                        z3="1.1007871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04613046"
                        y3="2.81294029"
                        z3="0.2857891"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56152876"
                        y3="1.59702838"
                        z3="-1.06927245"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4037265"
                        y3="-1.8585701"
                        z3="1.59169507"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.49553576"
                        y3="2.48845714"
                        z3="-1.91729201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.06742163"
                        y3="1.86267901"
                        z3="-1.44442946"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.13627616"
                        y3="-2.7869648"
                        z3="2.10433085"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.29889388"
                        y3="-1.97803684"
                        z3="1.44334407"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.70455986"
                        y3="2.13147463"
                        z3="-0.25352285"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.170642"
                        y3="1.13488376"
                        z3="-0.55830126"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.76809795"
                        y3="1.01160518"
                        z3="-1.67764374"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.22419999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000186115</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H23N3S)]</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="-4.46551"
                        y3="-0.24244"
                        z3="0.45042"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.66134"
                        y3="-0.11901"
                        z3="0.13522"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.05583"
                        y3="1.82682"
                        z3="-1.38044"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.29052"
                        y3="-2.02355"
                        z3="1.59056"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.35286"
                        y3="-0.56081"
                        z3="-1.1205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43622"
                        y3="0.78043"
                        z3="1.06017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21089"
                        y3="-0.07346"
                        z3="0.15782"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47456"
                        y3="-1.55069"
                        z3="-1.91526"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.72344"
                        y3="-1.21172"
                        z3="-0.80823"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.65654"
                        y3="1.05611"
                        z3="2.36236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.90061"
                        y3="2.12685"
                        z3="0.4288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.56884"
                        y3="0.87316"
                        z3="-0.57063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.47627"
                        y3="-1.07245"
                        z3="0.92358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.99387"
                        y3="0.85135"
                        z3="-0.50335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.89458"
                        y3="-1.09302"
                        z3="0.99548"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.63552"
                        y3="-0.12515"
                        z3="0.28242"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.07212"
                        y3="1.16383"
                        z3="-0.62994"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.56075"
                        y3="0.30822"
                        z3="-1.79748"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.35517"
                        y3="0.22505"
                        z3="1.3393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.01736"
                        y3="-1.87846"
                        z3="-2.82046"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.24068"
                        y3="-2.44147"
                        z3="-1.30418"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.52225"
                        y3="-1.09257"
                        z3="-2.22851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.43117"
                        y3="-0.51063"
                        z3="-0.33148"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.18911"
                        y3="-1.5663"
                        z3="-1.7460"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5890"
                        y3="-2.08103"
                        z3="-0.13714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.35557"
                        y3="0.11812"
                        z3="2.85921"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.29423"
                        y3="1.63382"
                        z3="3.05645"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.74304"
                        y3="1.6433"
                        z3="2.16267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40834"
                        y3="1.97474"
                        z3="-0.54312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.62405"
                        y3="2.62587"
                        z3="1.10079"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04613"
                        y3="2.81294"
                        z3="0.28579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56153"
                        y3="1.59703"
                        z3="-1.06927"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.40373"
                        y3="-1.85857"
                        z3="1.5917"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.49554"
                        y3="2.48846"
                        z3="-1.91729"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.06742"
                        y3="1.86268"
                        z3="-1.44443"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.13628"
                        y3="-2.78697"
                        z3="2.10433"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.29889"
                        y3="-1.97804"
                        z3="1.44334"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.70456"
                        y3="2.13148"
                        z3="-0.25352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.17064"
                        y3="1.13488"
                        z3="-0.5583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.7681"
                        y3="1.01161"
                        z3="-1.67764"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <formula concise="C 13 H 23 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.22419999999988</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/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/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-15788.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=000186115-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">000186115</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000241 0.000064 0.090616 0.027298</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.648386e-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">1411.9196758105</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-4.465515"
                                 y3="-0.242444"
                                 z3="0.450415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.661341"
                                 y3="-0.119012"
                                 z3="0.13522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.055834"
                                 y3="1.826817"
                                 z3="-1.380441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.290523"
                                 y3="-2.023554"
                                 z3="1.590559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.352863"
                                 y3="-0.560807"
                                 z3="-1.120501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.436216"
                                 y3="0.78043"
                                 z3="1.060166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.210892"
                                 y3="-0.073456"
                                 z3="0.157817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.474555"
                                 y3="-1.550694"
                                 z3="-1.915258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.723444"
                                 y3="-1.211717"
                                 z3="-0.808234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.656541"
                                 y3="1.056105"
                                 z3="2.362356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.900612"
                                 y3="2.126851"
                                 z3="0.428801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.568841"
                                 y3="0.873157"
                                 z3="-0.570628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.476266"
                                 y3="-1.072452"
                                 z3="0.923582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.993873"
                                 y3="0.851354"
                                 z3="-0.503353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.894578"
                                 y3="-1.093019"
                                 z3="0.995478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.635523"
                                 y3="-0.125145"
                                 z3="0.282424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.072125"
                                 y3="1.163829"
                                 z3="-0.629939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.560754"
                                 y3="0.308218"
                                 z3="-1.797484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.355172"
                                 y3="0.225049"
                                 z3="1.339297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.017359"
                                 y3="-1.878457"
                                 z3="-2.820458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.240677"
                                 y3="-2.441473"
                                 z3="-1.304184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.522253"
                                 y3="-1.092571"
                                 z3="-2.228509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.431168"
                                 y3="-0.510632"
                                 z3="-0.331479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.189112"
                                 y3="-1.566304"
                                 z3="-1.7460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.588995"
                                 y3="-2.08103"
                                 z3="-0.13714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.355574"
                                 y3="0.118124"
                                 z3="2.859205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.294233"
                                 y3="1.633824"
                                 z3="3.056454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.743041"
                                 y3="1.6433"
                                 z3="2.16267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.40834"
                                 y3="1.974741"
                                 z3="-0.543123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.624047"
                                 y3="2.625869"
                                 z3="1.100787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.04613"
                                 y3="2.81294"
                                 z3="0.285789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.561529"
                                 y3="1.597028"
                                 z3="-1.069272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.403727"
                                 y3="-1.85857"
                                 z3="1.591695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.495536"
                                 y3="2.488457"
                                 z3="-1.917292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.067422"
                                 y3="1.862679"
                                 z3="-1.444429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.136276"
                                 y3="-2.786965"
                                 z3="2.104331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.298894"
                                 y3="-1.978037"
                                 z3="1.443344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.70456"
                                 y3="2.131475"
                                 z3="-0.253523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.170642"
                                 y3="1.134884"
                                 z3="-0.558301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.768098"
                                 y3="1.011605"
                                 z3="-1.677644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.22419999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.136200 0.000000 5.298724 2.942980 0.000000 5.205015 2.761238 4.869012 0.000000 7.004242 1.500074 3.323351 3.707118 0.000000 7.003710 1.504976 3.566189 3.570384 2.561479 0.000000 4.688598 1.451340 2.449759 2.421151 2.541584 2.548612 0.000000 6.526282 2.507800 3.702213 3.730453 1.543677 3.900267 2.841956 0.000000 8.341627 2.517216 4.797027 4.265939 1.549092 3.019358 3.816663 2.529409 0.000000 6.543800 2.518146 4.143041 3.456295 3.902507 1.542592 2.868066 5.012634 4.412227 0.000000 7.737820 2.581837 3.384692 5.038661 3.150218 1.557926 3.485596 4.588310 3.654223 2.536305 0.000000 4.179852 2.540931 1.398386 3.714858 3.300753 3.420300 1.426426 3.443625 4.777747 3.686216 3.822004 0.000000 4.102061 2.469803 3.741312 1.391912 3.527609 3.454617 1.434076 3.477561 4.544903 3.339115 4.677997 2.454919 0.000000 2.866196 3.835359 2.433539 4.227059 4.611853 4.698437 2.480606 4.448967 6.085797 4.645399 5.143130 1.426786 2.835543 0.000000 2.762298 3.785934 4.239639 2.448404 4.775078 4.719086 2.484791 4.475814 5.901664 4.370073 5.803665 2.841851 1.420282 2.457019 0.000000 1.841426 4.299389 3.717348 3.725174 5.200192 5.210325 2.849610 4.873883 6.542678 4.913581 5.978436 2.448567 2.443535 1.408088 1.412171 0.000000 1.874232 6.897153 5.224822 6.621783 7.638420 7.705753 5.482855 7.202756 9.112466 7.364807 8.100178 4.513045 5.341938 3.096659 4.222813 2.903599 0.000000 7.397617 2.174124 2.958833 4.697866 1.121039 2.899079 3.080703 2.156213 2.154221 4.322176 2.894698 3.408621 4.305106 4.765963 5.441882 5.613833 7.768917 0.000000 7.884910 2.106476 4.565990 3.809386 2.769982 1.109433 3.372165 4.157176 2.609944 2.150035 2.156961 4.411999 4.066478 5.692091 5.423596 6.093279 8.705087 3.236883 0.000000 7.443306 3.458096 4.432864 4.739207 2.176837 4.722750 3.923197 1.105193 2.721087 5.966859 5.232620 4.395628 4.570082 5.376879 5.521008 5.860997 8.019642 2.474531 4.849540 0.000000 6.361994 2.764537 4.430346 3.075221 2.192624 4.171346 2.967391 1.105259 2.814676 5.084241 5.160252 3.846977 3.128107 4.684694 4.115410 4.786191 7.300978 3.089781 4.309225 1.794243 0.000000 5.725136 2.798670 3.075645 3.937729 2.204901 4.241081 2.613445 1.102217 3.504141 5.194176 4.804432 2.793410 3.306527 3.617444 4.029288 4.148764 6.240499 2.510673 4.742446 1.789794 1.786070 0.000000 8.935001 2.836039 5.070260 4.809169 2.223606 2.753788 4.270979 3.511644 1.104395 4.172525 3.142761 5.193472 5.096443 6.570061 6.489611 7.103774 9.654298 2.513590 2.119077 3.727256 3.854028 4.383719 0.000000 9.026595 3.467459 5.360120 5.151767 2.184968 4.056399 4.656109 2.719873 1.105434 5.492680 4.475420 5.474540 5.397806 6.754150 6.689618 7.264096 9.719554 2.483553 3.663804 2.443033 3.107152 3.728685 1.781545 0.000000 8.282557 2.763973 5.412974 3.723999 2.192282 3.309138 3.940677 2.813151 1.106413 4.452356 4.301212 5.118861 4.320730 6.316756 5.685821 6.538054 9.262125 3.085859 2.748188 3.116291 2.646981 3.841326 1.792533 1.792628 0.000000 6.310099 2.751331 4.752216 2.707505 4.158557 2.200677 2.940153 5.059111 4.563485 1.103290 3.511266 4.004648 2.918860 4.802418 3.937491 4.756872 7.388027 4.813870 2.513950 6.056638 4.888614 5.295757 4.476056 5.663404 4.336189 0.000000 7.483717 3.465053 4.973300 4.420420 4.718771 2.175685 3.956919 5.960784 5.007550 1.105524 2.741410 4.683111 4.421395 5.627818 5.406425 5.923826 8.250674 5.038748 2.461477 6.852071 6.060791 6.205157 4.543487 6.074121 5.067109 1.793693 0.000000 5.798009 2.838939 3.613802 3.738703 4.269523 2.197021 2.692558 5.231272 5.085292 1.104153 2.809846 3.128110 3.224493 3.901994 3.975778 4.251755 6.468749 4.557340 3.084252 6.233636 5.380715 5.178435 4.945956 6.120022 5.221036 1.785082 1.790289 0.000000 8.240183 2.809974 3.458653 5.500886 2.806493 2.223047 3.861360 4.248643 3.212956 3.514897 1.107051 4.127010 5.150415 5.517924 6.316596 6.451304 8.519589 2.251471 2.570555 4.687027 4.978044 4.536345 2.695932 3.820408 4.080041 4.385967 3.783439 3.812478 0.000000 8.607625 3.509830 4.418950 5.741898 4.087167 2.195048 4.452547 5.582161 4.287343 2.815456 1.106319 4.842100 5.524631 6.105997 6.655557 6.886219 8.986455 3.860320 2.427574 6.184380 6.094448 5.876405 3.541252 5.098805 4.867093 3.811402 2.564604 3.223854 1.781274 0.000000 7.194720 2.960925 2.776696 5.308131 3.667957 2.209734 3.422829 4.920631 4.495346 2.747795 1.105129 3.366642 4.676060 4.559845 5.593689 5.527226 7.363945 3.298257 3.085555 5.626616 5.548479 4.888447 4.137095 5.281886 5.148810 3.789640 3.021333 2.566862 1.801468 1.785788 0.000000 3.052584 4.714682 2.645793 5.321420 5.367506 5.493523 3.461587 5.187853 6.888982 5.464502 5.688578 2.177944 3.930129 1.094773 3.456063 2.190534 2.585298 5.331895 6.533826 6.009315 5.551706 4.252938 7.340598 7.485705 7.226751 5.741410 6.371922 4.622529 6.004901 6.635437 4.954307 0.000000 2.857508 4.655337 5.335270 2.699297 5.627197 5.538221 3.475467 5.237803 6.612133 5.057176 6.735868 3.937611 2.186198 3.449767 1.095799 2.184647 4.603358 6.389646 6.129445 6.246078 4.691223 4.872584 7.227124 7.395347 6.241080 4.432408 6.034332 4.742495 7.282297 7.528960 6.582524 4.364264 0.000000 5.368854 3.957754 1.014882 5.768982 4.248089 4.514176 3.371723 4.493996 5.720235 4.999845 4.143517 2.104298 4.555328 2.631415 4.823745 4.031031 4.935290 3.756156 5.527779 5.118622 5.262561 3.735842 5.981785 6.198093 6.382205 5.644467 5.766399 4.346775 4.170431 5.108683 3.379189 2.404602 5.903459 0.000000 6.215736 2.602908 1.014244 4.991746 2.762349 3.052516 2.655081 3.469662 4.112312 3.935637 2.634267 2.102389 4.074978 3.358561 4.843835 4.543706 6.232642 2.184270 3.957873 4.097796 4.309920 3.105719 4.264511 4.646915 4.860059 4.652716 4.670695 3.628293 2.510938 3.687399 2.203297 3.657950 5.925759 1.748724 0.000000 5.286997 3.771843 5.785112 1.014355 4.642320 4.520432 3.357465 4.503359 5.085458 4.248524 6.014622 4.554010 2.109340 4.846447 2.681536 4.080547 6.888223 5.663770 4.674154 5.451337 3.692335 4.698737 5.654769 5.918111 4.404564 3.351864 5.133935 4.517062 6.499781 6.666776 6.279246 5.930683 2.503207 6.643237 5.971748 0.000000 6.101361 2.301854 4.898558 1.020077 3.113309 3.008233 2.542392 3.390234 3.396365 3.190378 4.521604 3.959018 2.059473 4.757877 3.343965 4.501176 7.399980 4.161997 3.015409 4.325057 2.786947 3.856128 3.887726 4.323748 2.784439 2.530171 4.079015 3.733696 4.901048 5.169104 4.985154 5.830711 3.707517 5.870556 4.810812 1.775100 0.000000 2.487602 6.763173 4.901440 6.753944 7.603108 7.385241 5.403017 7.382492 9.083826 6.961526 7.635721 4.334523 5.434077 3.008147 4.455711 3.108132 1.101423 7.648063 8.433909 8.237287 7.573743 6.450939 9.510433 9.746715 9.302784 7.104075 7.758009 5.979353 8.119580 8.452472 6.806399 2.354498 4.961766 4.539983 5.899685 7.114756 7.470536 0.000000 2.412882 7.961984 6.318520 7.505996 8.708707 8.764878 6.534285 8.216003 10.171624 8.354713 9.178563 5.607925 6.284443 4.186742 5.065817 3.845979 1.101231 8.857552 9.755502 9.013376 8.262828 7.248862 10.731148 10.771794 10.284454 8.328090 9.217890 7.447227 9.615742 10.045474 8.428743 3.674284 5.270000 5.990479 7.328334 7.673596 8.336116 1.798744 0.000000 2.488540 6.775135 4.901349 6.744108 7.313752 7.710459 5.416329 6.752226 8.820732 7.589438 8.030566 4.344929 5.434105 3.016780 4.453329 3.111582 1.101495 7.363504 8.701041 7.463304 6.940360 5.720037 9.421033 9.321046 9.043149 7.673374 8.524984 6.746829 8.310771 8.986302 7.316665 2.362580 4.951437 4.526954 5.901865 7.084225 7.448954 1.812806 1.798682 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H23N3S</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="-4.254391"
                                 y3="-0.496362"
                                 z3="0.165274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.869171"
                                 y3="-0.12383"
                                 z3="0.038181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.223332"
                                 y3="2.152805"
                                 z3="-0.838905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.539881"
                                 y3="-2.419277"
                                 z3="0.805216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.590385"
                                 y3="-0.138426"
                                 z3="-1.277059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.603477"
                                 y3="0.465798"
                                 z3="1.2121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.417836"
                                 y3="-0.124864"
                                 z3="0.041839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.753849"
                                 y3="-0.856904"
                                 z3="-2.357307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.976502"
                                 y3="-0.8184"
                                 z3="-1.15056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.798757"
                                 y3="0.305829"
                                 z3="2.518402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.033656"
                                 y3="1.952858"
                                 z3="1.036793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.381634"
                                 y3="0.979968"
                                 z3="-0.376356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.247589"
                                 y3="-1.32882"
                                 z3="0.447149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.806038"
                                 y3="0.901751"
                                 z3="-0.350408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.665375"
                                 y3="-1.407115"
                                 z3="0.478021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.426943"
                                 y3="-0.28582"
                                 z3="0.081868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.890662"
                                 y3="1.158616"
                                 z3="-0.442142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.779734"
                                 y3="0.902196"
                                 z3="-1.64852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.535669"
                                 y3="-0.124754"
                                 z3="1.326602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.318322"
                                 y3="-0.875117"
                                 z3="-3.307302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.540062"
                                 y3="-1.898533"
                                 z3="-2.055806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.791816"
                                 y3="-0.349152"
                                 z3="-2.534967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.655708"
                                 y3="-0.280743"
                                 z3="-0.46551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.465145"
                                 y3="-0.854052"
                                 z3="-2.14149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.860638"
                                 y3="-1.855585"
                                 z3="-0.783175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.520876"
                                 y3="-0.747147"
                                 z3="2.695245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.409016"
                                 y3="0.657288"
                                 z3="3.3706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.869994"
                                 y3="0.902245"
                                 z3="2.489382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.558441"
                                 y3="2.121351"
                                 z3="0.076704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.732357"
                                 y3="2.238524"
                                 z3="1.845591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.160049"
                                 y3="2.627329"
                                 z3="1.093451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.38937"
                                 y3="1.770819"
                                 z3="-0.671298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.158001"
                                 y3="-2.332182"
                                 z3="0.797937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.34147"
                                 y3="2.93342"
                                 z3="-1.15769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.234047"
                                 y3="2.232722"
                                 z3="-0.86648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.130559"
                                 y3="-3.314737"
                                 z3="1.049191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.548156"
                                 y3="-2.304571"
                                 z3="0.701391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.558461"
                                 y3="1.971931"
                                 z3="0.222157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.988571"
                                 y3="1.080674"
                                 z3="-0.40707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.568475"
                                 y3="1.345146"
                                 z3="-1.478816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a34" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 23 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.22419999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7362905 0.2372658 0.2296315</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= 11628 NPrTT= 57041 LenC2= 10622 LenP2D= 34192.</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= 224 RedAO= T EigKep= 3.64D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 217 217 217 217 MxSgAt= 40 MxSgA2= 40.</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">-1070.07266304371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.19861204450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125949000786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49136292533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292750880832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.48990834802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001454577311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49735627720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007447929182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49812930580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773028596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49816126122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031955424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49816680799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005546770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796844672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000198361270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796890932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000462594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796880404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796905630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796906205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796906284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796906290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1070.49796906295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1070.49796906</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">1.065834540707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.333127708832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.784875523251e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323400022.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172222 IEndB=      172222 NGot=   402653184 MDV=    84948363</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948363 LenY=    84897746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652556 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=323239470.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.71D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.08D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.40D-01 7.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.20D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.41D-08 2.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 8.95D-13 1.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.92D-16 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 548 with 123 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 186.41 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">247.381 -3.636 175.587 1.735 -14.665 136.272</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">394.079 -6.777 359.787 3.104 -59.352 216.722</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">PT3219.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T00:58:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.07268 -13.99464 -13.98520 -13.98214 -9.93384 -9.92895 -9.92834 -9.92493 -9.91967 -9.91364 -9.90242 -9.88171 -9.87997 -9.87732 -9.87357 -9.87300 -9.87057 -7.67378 -5.69735 -5.69198 -5.68270 -0.84623 -0.81948 -0.80568 -0.74621 -0.70626 -0.70165 -0.67454 -0.63976 -0.62874 -0.61068 -0.60911 -0.57844 -0.54322 -0.52837 -0.52234 -0.49367 -0.47581 -0.46199 -0.43643 -0.43079 -0.41587 -0.40026 -0.39753 -0.39177 -0.38541 -0.37669 -0.37090 -0.35864 -0.35006 -0.34845 -0.33672 -0.33589 -0.32866 -0.32559 -0.31725 -0.31079 -0.30626 -0.29858 -0.29088 -0.28692 -0.28060 -0.27601 -0.26738 -0.25526 -0.18258 -0.16117 -0.15311 -0.14955</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.00556 0.00830 0.01658 0.04268 0.05506 0.07123 0.08422 0.09954 0.10400 0.10626 0.10742 0.11639 0.11719 0.12626 0.13278 0.13512 0.14491 0.14809 0.15479 0.16165 0.16434 0.16828 0.16849 0.17162 0.17925 0.18444 0.19062 0.19258 0.20385 0.21143 0.21876 0.22071 0.22304 0.22916 0.23266 0.23612 0.24743 0.25159 0.25492 0.25991 0.26890 0.27632 0.29170 0.29788 0.30313 0.30757 0.32224 0.32665 0.33301 0.33769 0.33985 0.35441 0.36184 0.36615 0.37105 0.38339 0.38935 0.39664 0.39698 0.40422 0.40742 0.42431 0.43151 0.43934 0.44311 0.45371 0.45902 0.46224 0.47178 0.48090 0.50021 0.51084 0.51407 0.54028 0.54052 0.55677 0.56656 0.59432 0.60108 0.62054 0.62811 0.64262 0.65980 0.67707 0.69613 0.70588 0.71272 0.73552 0.76805 0.79063 0.80550 0.83038 0.83571 0.87568 0.88897 0.90408 0.91792 0.92420 0.95812 0.96949 0.97122 0.98258 1.00247 1.00633 1.03635 1.04386 1.06175 1.06723 1.07169 1.08182 1.08409 1.09353 1.10596 1.11017 1.13590 1.15826 1.16540 1.17394 1.18254 1.19716 1.19858 1.21411 1.24308 1.27724 1.28664 1.31493 1.33185 1.34722 1.36282 1.39085 1.42631 1.50780 1.53805 1.60961 5.14285 5.16422 5.26089 7.47363 22.34820 22.52683 22.54884 22.55809 22.61895 22.63631 22.64874 22.65668 22.66768 22.66908 22.73162 22.74043 22.82462 31.52425 31.54450 31.61110 191.72922</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.172510 -0.277896 -0.723963 -0.697924 -0.018644 -0.041235 0.054941 -0.712186 -0.707844 -0.723195 -0.723419 0.462365 0.429591 -0.431016 -0.508478 -0.175919 -0.871264 0.159699 0.205572 0.204180 0.219845 0.253057 0.221022 0.212601 0.208490 0.239580 0.206417 0.235424 0.211301 0.216474 0.225656 0.221352 0.230618 0.297271 0.330598 0.291440 0.322596 0.261131 0.258588 0.260666</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.172510 -0.277896 -0.096095 -0.083888 0.141054 0.164337 0.054941 -0.035103 -0.065732 -0.041773 -0.069988 0.462365 0.429591 -0.209665 -0.277859 -0.175919 -0.090879</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.38724997e-01 6.95970656e-01 -3.49266262e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47380826e+02 -3.63562922e+00 1.75587411e+02 1.73543020e+00 -1.46650597e+01 1.36271824e+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">-12.1073 -7.0338 -0.0015 -0.0003 0.0011 4.4155 26.5706 28.4900 47.9842</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">26.1963 27.8667 47.9516 54.2936 81.4881 118.2103 152.1202 162.8777 175.2665 178.9907 211.3767 220.9835 227.2477 238.5849 243.4469 256.1334 258.9029 270.6009 290.6969 309.1659 310.2201 326.0400 340.1212 384.8158 397.5131 415.2911 416.1365 441.2730 449.7564 511.8149 527.6870 541.5064 568.8389 576.7712 597.8193 614.9733 618.7011 675.5238 742.0646 787.4947 809.8289 825.9026 843.3520 872.5440 907.8750 916.2920 922.3031 941.4046 951.7150 966.1212 981.0549 1001.1735 1008.8495 1011.6242 1108.1432 1117.2351 1120.8167 1125.9367 1134.0881 1154.1293 1175.8449 1182.4758 1240.9389 1261.3270 1313.6243 1325.7732 1335.8307 1343.7141 1360.3965 1364.4499 1369.4072 1376.8151 1387.5795 1393.4463 1394.9688 1439.6060 1451.9509 1460.5796 1462.7756 1466.1583 1466.8379 1472.3427 1476.8929 1482.8569 1487.9864 1493.6070 1504.1472 1560.4974 1588.4752 1599.8195 1624.3892 2826.9213 2960.5565 2967.8819 2976.0974 2987.0829 2987.5982 3003.3900 3057.2363 3072.0059 3074.1933 3076.4159 3082.1824 3082.7315 3095.4566 3100.3778 3118.4312 3128.8864 3129.8567 3141.0679 3512.4527 3573.5075 3693.1888 3717.9572</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">2.6047 3.0898 4.9475 3.0167 3.5825 3.8043 3.9260 3.3716 3.1622 3.6068 2.2604 1.2916 1.1627 1.4243 1.8056 1.4782 1.3731 2.6901 2.0043 1.1705 1.1688 2.7288 2.6029 2.6645 2.1577 1.8382 1.6885 3.1256 2.7689 4.3827 4.5015 3.1094 1.5634 3.0719 3.0371 3.2239 2.0000 7.0230 2.2498 1.7776 2.1196 3.4398 3.1017 4.0363 1.2284 1.2469 1.9150 1.4756 1.5810 1.1762 1.3996 2.4509 1.7330 1.7192 1.6503 2.2067 2.1579 2.1915 1.9917 2.3005 2.0407 2.4159 2.9739 1.3232 1.4011 1.4854 1.2326 1.1572 1.3370 2.4263 1.4236 1.2670 5.4642 1.2124 1.2506 3.6600 1.0530 1.0531 1.0596 1.0647 1.0889 1.0624 1.0585 1.0581 1.0627 1.0880 2.9646 1.4040 5.0598 4.2060 1.2254 1.0805 1.0813 1.0353 1.0370 1.0360 1.0363 1.0289 1.0984 1.0998 1.1003 1.0995 1.0990 1.0992 1.1000 1.0991 1.1061 1.1013 1.0915 1.0903 1.0464 1.0443 1.1009 1.1039</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.0461 2.4577 0.1835 0.0767 0.0751 0.3622 1.4752 0.2503 0.9086 0.5088 0.3521 0.9847 36.7504 1.8942 18.7674 4.4897 15.1189 5.6508 53.5287 16.2064 255.8950 9.0072 7.8777 17.7222 4.3508 15.5463 6.1034 2.9722 3.4345 0.2270 0.8540 1.2801 49.7773 5.5043 4.3305 2.3345 17.4059 0.6714 1.4953 9.3687 67.4585 10.4301 5.9354 46.0825 6.0936 1.3217 9.6137 2.5289 3.6485 9.8748 11.1512 3.2342 19.7329 3.4228 2.8440 2.3200 20.6562 25.5895 17.9244 14.1217 16.7052 53.3594 113.7010 19.1733 9.4813 10.2985 28.5161 0.2182 8.3959 14.8693 17.6158 11.4160 0.9230 43.0097 6.0131 51.8578 14.2928 6.9532 19.4350 20.2673 17.4264 0.7057 5.1728 4.7799 16.4313 10.8490 53.1458 33.1342 168.9322 380.2945 168.9091 84.6972 27.7366 30.9366 43.0181 51.0405 6.8657 29.5487 40.1438 10.8889 18.8787 23.1788 70.5152 78.8597 21.2303 27.3067 21.3555 9.6223 11.4097 8.3324 49.2108 41.2073 43.1216 29.4636</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="C"
                        id="a13"
                        x3="-0.476266"
                        y3="-1.072452"
                        z3="0.923582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.993873"
                        y3="0.851354"
                        z3="-0.503353"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.894578"
                        y3="-1.093019"
                        z3="0.995478"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.635523"
                        y3="-0.125145"
                        z3="0.282424"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.072125"
                        y3="1.163829"
                        z3="-0.629939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.560754"
                        y3="0.308218"
                        z3="-1.797484"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.355172"
                        y3="0.225049"
                        z3="1.339297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.017359"
                        y3="-1.878457"
                        z3="-2.820458"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.240677"
                        y3="-2.441473"
                        z3="-1.304184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.522253"
                        y3="-1.092571"
                        z3="-2.228509"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.431168"
                        y3="-0.510632"
                        z3="-0.331479"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.189112"
                        y3="-1.566304"
                        z3="-1.7460"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.588995"
                        y3="-2.08103"
                        z3="-0.13714"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.355574"
                        y3="0.118124"
                        z3="2.859205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.294233"
                        y3="1.633824"
                        z3="3.056454"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.743041"
                        y3="1.6433"
                        z3="2.16267"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.40834"
                        y3="1.974741"
                        z3="-0.543123"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.624047"
                        y3="2.625869"
                        z3="1.100787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.04613"
                        y3="2.81294"
                        z3="0.285789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.561529"
                        y3="1.597028"
                        z3="-1.069272"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.403727"
                        y3="-1.85857"
                        z3="1.591695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.495536"
                        y3="2.488457"
                        z3="-1.917292"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.067422"
                        y3="1.862679"
                        z3="-1.444429"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.136276"
                        y3="-2.786965"
                        z3="2.104331"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.298894"
                        y3="-1.978037"
                        z3="1.443344"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.70456"
                        y3="2.131475"
                        z3="-0.253523"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.170642"
                        y3="1.134884"
                        z3="-0.558301"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.768098"
                        y3="1.011605"
                        z3="-1.677644"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.22419999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H23N3S/c1-8(2)16(9(3)4)13-11(14)6-10(17-5)7-12(13)15/h6-9H,14-15H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,17,14,15,5,6,16,12,13,7,3,4,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:40SNNNCCC3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s6;s3s7;s4s7;s12;s13;s1s14s15;s1;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s3;s3;s4;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
