<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180662</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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)</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="3.30605"
                        y3="0.98675"
                        z3="0.81051"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.76274"
                        y3="-0.69194"
                        z3="-1.17853"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.33692"
                        y3="-0.77203"
                        z3="0.64025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.94236"
                        y3="-1.06258"
                        z3="-0.36353"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.82108"
                        y3="-0.69737"
                        z3="0.84118"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3763"
                        y3="-1.73431"
                        z3="0.04178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.13597"
                        y3="-0.12471"
                        z3="0.38178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.24533"
                        y3="1.24368"
                        z3="0.08975"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.25684"
                        y3="-0.95582"
                        z3="0.23543"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.74398"
                        y3="1.26123"
                        z3="-0.27741"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.99829"
                        y3="0.76723"
                        z3="0.42889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.40659"
                        y3="-0.30293"
                        z3="-0.09106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.46484"
                        y3="1.77303"
                        z3="-0.33999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.47437"
                        y3="-0.4209"
                        z3="-0.19438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.58175"
                        y3="0.94323"
                        z3="-0.48233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.24129"
                        y3="1.03223"
                        z3="-0.4201"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.50135"
                        y3="-1.74363"
                        z3="-1.03815"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.73907"
                        y3="-0.15638"
                        z3="-0.97075"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9885"
                        y3="-1.59094"
                        z3="1.47624"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.29677"
                        y3="0.0306"
                        z3="1.49249"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.20005"
                        y3="-2.54956"
                        z3="0.77889"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.84896"
                        y3="-2.20709"
                        z3="-0.85457"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05654"
                        y3="-0.33785"
                        z3="1.51613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.37959"
                        y3="1.89433"
                        z3="0.19569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.1807"
                        y3="-2.01839"
                        z3="0.45533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.79036"
                        y3="2.34327"
                        z3="-0.5027"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.58674"
                        y3="0.73431"
                        z3="-1.24593"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.11208"
                        y3="1.25795"
                        z3="1.4173"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.91835"
                        y3="-0.32011"
                        z3="0.63996"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.54497"
                        y3="2.83543"
                        z3="-0.56496"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.34177"
                        y3="-1.0696"
                        z3="-0.30534"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.53032"
                        y3="1.35765"
                        z3="-0.81625"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.3822"
                        y3="2.10125"
                        z3="-0.61531"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.14513"
                        y3="0.66957"
                        z3="0.08342"/>
                  <atom elementType="H"
                        id="a35"
                        x3="7.18401"
                        y3="0.52451"
                        z3="-1.39064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.21019999999993</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/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/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-28251.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=000180662.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000180662</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 12 12 6 12 23 5 6 17 18 7 19 20 21 22 8 9 13 24 14 25 11 26 27 16 28 29 15 30 15 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8239 1.8125 1.2086 1.4856 1.3781 1.017 1.5352 1.5344 1.1097 1.1096 1.506 1.109 1.1086 1.1131 1.1182 1.4035 1.403 1.3972 1.0882 1.3976 1.0878 1.5219 1.1062 1.1137 1.5284 1.1094 1.1105 1.3987 1.0889 1.3983 1.0888 1.0877 1.0958 1.0964 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 6 6 12 5 5 5 6 6 17 4 4 4 7 7 19 3 3 3 4 4 21 5 5 8 7 7 13 7 7 14 1 1 1 11 11 26 10 10 10 16 16 28 1 1 2 8 8 15 9 9 15 13 13 14 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 12 23 23 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 8 9 9 13 24 24 14 25 25 11 26 27 26 27 27 16 28 29 28 29 29 2 3 3 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">101.6318 120.5727 116.4372 121.7165 112.8776 109.5565 109.8779 108.9546 110.1594 105.1184 110.5384 110.1272 110.2751 110.4433 110.0263 105.312 112.2439 108.0616 108.8728 111.0678 109.6709 106.7439 120.1503 120.2713 119.5774 120.0938 120.0486 119.8574 120.0869 120.1087 119.8044 108.9108 107.5621 109.646 112.1766 111.4914 106.9532 110.8669 110.7592 110.2858 109.5596 109.5044 105.733 122.029 111.3115 126.6307 120.2339 119.8293 119.9369 120.2398 119.8223 119.9379 119.7679 120.107 120.1251 111.881 110.9769 111.6412 107.3675 107.4982 107.2372</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">12 12 12 10 10 12 12 12 23 23 23 6 6 23 23 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 7 7 24 24 7 7 25 25 1 1 1 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 8 8 30 30 9 9 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 10 10 12 12 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">11 26 27 2 3 4 21 22 4 21 22 1 2 1 2 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 8 9 8 9 8 9 13 24 13 24 14 25 14 25 15 30 15 30 15 31 15 31 16 28 29 16 28 29 16 28 29 33 34 35 33 34 35 33 34 35 14 32 14 32 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-111.7618 126.4398 10.4805 -4.7613 173.4071 -103.4482 133.7402 18.1632 63.8803 -58.9313 -174.5082 173.7431 -8.1919 7.0934 -174.8416 -176.3482 -54.0347 61.7643 -54.7455 67.568 -176.633 60.263 -177.4235 -61.6245 -73.1444 47.9542 165.7016 164.9134 -73.9879 43.7594 50.0883 171.1869 -71.0657 -85.5411 94.0869 152.3307 -28.0412 36.4927 -143.8793 179.82 -0.056 0.1893 -179.6866 -179.8399 0.1115 -0.2097 179.7417 -0.0471 179.9731 179.8291 -0.1507 0.088 -179.9275 -179.8635 0.121 -177.5176 -55.6703 61.0262 -58.5654 63.2819 179.9784 61.3622 -176.7905 -60.094 60.5666 -179.5336 -59.9597 -61.9802 57.9196 177.4936 -177.5191 -57.6193 61.9546 -0.0757 179.951 179.9041 -0.0692 0.0552 -179.9715 -179.9293 0.044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 47363 LenC2= 7878 LenP2D= 24673.</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= 206 RedAO= T EigKep= 1.05D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 18 out of a maximum of 187</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="99">0.00053 0.00103 0.00309 0.00333 0.00363 0.00487 0.00543 0.00882 0.00970 0.01504 0.02052 0.02079 0.02088 0.02105 0.02110 0.02114 0.02116 0.02120 0.02317 0.03490 0.03727 0.04136 0.04214 0.04679 0.04818 0.04886 0.05108 0.05324 0.05450 0.05525 0.05559 0.06255 0.08144 0.08506 0.09237 0.09708 0.11732 0.12069 0.12300 0.12707 0.12850 0.13758 0.15285 0.15977 0.15996 0.16000 0.16001 0.16002 0.16035 0.16063 0.16262 0.19495 0.21601 0.21814 0.21923 0.22002 0.22038 0.22074 0.22496 0.22640 0.23557 0.24705 0.24758 0.25025 0.25196 0.29034 0.29526 0.29930 0.30222 0.31890 0.31937 0.32269 0.32308 0.32543 0.32611 0.32650 0.32688 0.32746 0.32754 0.32999 0.33948 0.34083 0.34090 0.34664 0.34944 0.34965 0.35039 0.35082 0.35261 0.35911 0.41630 0.41675 0.44832 0.45261 0.45833 0.45918 0.47184 0.50039 0.92515</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.32821095D-09.</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">0.00284213 0.00000385 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000250 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="177">3.57809 3.56489 2.37717 2.79414 2.59952 1.92988 2.93411 2.92219 2.09383 2.08964 2.87648 2.09509 2.09323 2.09103 2.08644 2.68233 2.68086 2.66985 2.07395 2.67154 2.07409 2.90550 2.08527 2.08686 2.92247 2.09132 2.08975 2.67312 2.07122 2.67211 2.07136 2.07080 2.09077 2.08826 2.08968 1.70536 2.12288 2.08681 2.07307 1.97998 1.90819 1.91801 1.89022 1.90211 1.86142 1.95847 1.90018 1.89677 1.91913 1.91622 1.87082 1.98183 1.87925 1.87661 1.92639 1.90979 1.88707 2.10454 2.11151 2.06660 2.11011 2.08325 2.08982 2.11051 2.08307 2.08959 1.96984 1.83656 1.83762 1.96014 1.93878 1.91434 1.94119 1.91707 1.89962 1.91919 1.91754 1.86767 2.15270 1.94901 2.18148 2.09690 2.09229 2.09399 2.09632 2.09267 2.09419 2.08592 2.09862 2.09863 1.94287 1.93309 1.93886 1.88164 1.88331 1.88164 -1.60167 2.53825 0.51597 -0.11357 3.03125 -1.48640 2.65856 0.62892 1.62374 -0.51448 -2.54412 3.09261 -0.04569 -0.01778 3.12710 3.13961 -1.01509 1.01716 -1.03193 1.09655 3.12880 1.00551 3.13399 -1.11694 -1.11989 0.99208 3.06667 3.04157 -1.12964 0.94495 1.02301 3.13498 -1.07362 -1.46326 1.64248 2.70229 -0.47516 0.64803 -2.52942 3.10534 -0.04023 -0.00130 3.13631 -3.10506 0.04154 0.00145 -3.13515 -0.00012 3.13783 -3.13772 0.00024 -0.00016 -3.13747 3.13642 -0.00090 -3.12219 -0.99344 1.04604 -1.04948 1.07927 3.11875 1.10175 -3.05269 -1.01321 1.06128 -3.12863 -1.03800 -1.06624 1.02704 3.11768 -3.11748 -1.02420 1.06643 0.00143 3.13903 -3.13652 0.00108 -0.00129 -3.13889 3.13601 -0.00158</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="177">-0.00003 0.00011 -0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00005 0.00006 -0.00001 -0.00002 0.00005 0.00001 0.00007 -0.00007 -0.00003 0.00005 0.00003 -0.00005 0.00000 -0.00001 -0.00002 -0.00010 -0.00005 0.00009 0.00005 0.00003 -0.00002 -0.00005 0.00007 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00014 -0.00020 -0.00002 0.00008 -0.00004 -0.00001 0.00004 0.00007 -0.00005 0.00002 -0.00008 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00315 -0.00324 -0.00317 -0.00045 -0.00026 0.00138 0.00142 0.00142 0.00176 0.00180 0.00180 -0.00030 -0.00011 -0.00068 -0.00048 -0.00063 -0.00058 -0.00061 -0.00052 -0.00046 -0.00050 -0.00053 -0.00047 -0.00051 -0.00033 -0.00043 -0.00040 -0.00042 -0.00052 -0.00050 -0.00038 -0.00049 -0.00046 0.00092 0.00090 0.00085 0.00083 0.00088 0.00086 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00017 0.00013 0.00010 0.00036 0.00032 0.00029 0.00034 0.00030 0.00028 0.00057 0.00056 0.00058 0.00056 0.00055 0.00057 0.00067 0.00066 0.00068 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00004 -0.00004 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00034 -0.00035 -0.00033 0.00007 0.00002 -0.00002 -0.00009 -0.00009 -0.00026 -0.00033 -0.00033 -0.00015 -0.00019 0.00009 0.00005 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00011 -0.00005 -0.00003 -0.00007 -0.00001 0.00001 -0.00009 -0.00002 -0.00001 0.00071 0.00079 0.00071 0.00079 0.00070 0.00078 0.00006 0.00001 -0.00002 -0.00007 -0.00006 -0.00006 0.00002 0.00002 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00010 -0.00010 -0.00002 -0.00003 -0.00003 -0.00013 -0.00014 -0.00014 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00007 0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00005 -0.00004 -0.00002 0.00003 0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00008 -0.00003 0.00004 0.00008 0.00000 0.00000 -0.00006 0.00008 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00006 0.00021 -0.00018 -0.00006 0.00007 -0.00010 -0.00002 0.00003 0.00009 -0.00004 0.00002 -0.00008 0.00008 -0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00350 -0.00359 -0.00350 -0.00039 -0.00023 0.00135 0.00133 0.00133 0.00149 0.00147 0.00147 -0.00045 -0.00029 -0.00059 -0.00044 -0.00067 -0.00062 -0.00064 -0.00059 -0.00054 -0.00057 -0.00061 -0.00056 -0.00059 -0.00044 -0.00048 -0.00043 -0.00049 -0.00053 -0.00048 -0.00047 -0.00051 -0.00046 0.00163 0.00169 0.00156 0.00162 0.00157 0.00164 0.00007 0.00002 0.00000 -0.00004 -0.00006 -0.00008 0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00007 0.00003 0.00000 0.00033 0.00029 0.00026 0.00021 0.00017 0.00014 0.00052 0.00053 0.00053 0.00052 0.00053 0.00053 0.00063 0.00064 0.00064 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">3.57802 3.56497 2.37715 2.79415 2.59953 1.92988 2.93408 2.92219 2.09383 2.08965 2.87648 2.09508 2.09323 2.09102 2.08644 2.68236 2.68085 2.66984 2.07396 2.67157 2.07409 2.90552 2.08527 2.08691 2.92247 2.09132 2.08975 2.67313 2.07123 2.67211 2.07136 2.07081 2.09077 2.08826 2.08969 1.70547 2.12283 2.08688 2.07306 1.97996 1.90821 1.91801 1.89028 1.90207 1.86140 1.95850 1.90022 1.89671 1.91913 1.91622 1.87081 1.98175 1.87922 1.87665 1.92646 1.90979 1.88706 2.10448 2.11158 2.06659 2.11013 2.08326 2.08979 2.11051 2.08308 2.08958 1.96989 1.83677 1.83745 1.96007 1.93885 1.91425 1.94118 1.91710 1.89971 1.91915 1.91756 1.86759 2.15278 1.94894 2.18146 2.09690 2.09228 2.09400 2.09633 2.09265 2.09420 2.08591 2.09863 2.09864 1.94287 1.93308 1.93887 1.88165 1.88330 1.88164 -1.60517 2.53465 0.51247 -0.11395 3.03102 -1.48505 2.65989 0.63025 1.62524 -0.51301 -2.54264 3.09216 -0.04599 -0.01837 3.12667 3.13895 -1.01571 1.01652 -1.03253 1.09601 3.12823 1.00490 3.13343 -1.11753 -1.12033 0.99160 3.06624 3.04108 -1.13017 0.94446 1.02254 3.13446 -1.07409 -1.46163 1.64418 2.70384 -0.47354 0.64960 -2.52778 3.10541 -0.04021 -0.00130 3.13627 -3.10511 0.04146 0.00145 -3.13517 -0.00013 3.13782 -3.13768 0.00027 -0.00017 -3.13749 3.13643 -0.00089 -3.12212 -0.99342 1.04604 -1.04915 1.07956 3.11901 1.10196 -3.05252 -1.01307 1.06180 -3.12810 -1.03747 -1.06572 1.02757 3.11820 -3.11685 -1.02356 1.06707 0.00143 3.13902 -3.13652 0.00108 -0.00128 -3.13888 3.13603 -0.00156</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">0.000013 0.000002 0.010418 0.002843</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.632090e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">10 12 12 6 12 23 5 6 17 18 7 19 20 21 22 8 9 13 24 14 25 11 26 27 16 28 29 15 30 15 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8934 1.8865 1.2579 1.4786 1.3756 1.0212 1.5527 1.5464 1.108 1.1058 1.5222 1.1087 1.1077 1.1065 1.1041 1.4194 1.4187 1.4128 1.0975 1.4137 1.0976 1.5375 1.1035 1.1043 1.5465 1.1067 1.1058 1.4146 1.096 1.414 1.0961 1.0958 1.1064 1.1051 1.1058</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">10 6 6 12 5 5 5 6 6 17 4 4 4 7 7 19 3 3 3 4 4 21 5 5 8 7 7 13 7 7 14 1 1 1 11 11 26 10 10 10 16 16 28 1 1 2 8 8 15 9 9 15 13 13 14 11 11 11 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">12 12 23 23 6 17 18 17 18 18 7 19 20 19 20 20 4 21 22 21 22 22 8 9 9 13 24 24 14 25 25 11 26 27 26 27 27 16 28 29 28 29 29 2 3 3 15 30 30 15 31 31 14 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">97.7099 121.6321 119.5656 118.7784 113.4443 109.3314 109.8936 108.3019 108.9829 106.6517 112.2118 108.8724 108.677 109.9582 109.7914 107.1902 113.5506 107.6732 107.522 110.3739 109.4228 108.1209 120.5812 120.9804 118.4076 120.9006 119.3613 119.7377 120.9233 119.3513 119.7247 112.8633 105.2273 105.2881 112.3076 111.0841 109.6838 111.2223 109.84 108.8403 109.9618 109.867 107.0099 123.3404 111.6699 124.9895 120.1436 119.8794 119.9767 120.1103 119.901 119.9882 119.5146 120.2422 120.2428 111.3184 110.7577 111.0884 107.8098 107.9057 107.8103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">12 12 12 10 10 12 12 12 23 23 23 6 6 23 23 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 19 19 20 20 5 5 9 9 5 5 8 8 7 7 24 24 7 7 25 25 1 1 1 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 8 8 30 30 9 9 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">10 10 10 12 12 6 6 6 6 6 6 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">11 26 27 2 3 4 21 22 4 21 22 1 2 1 2 7 19 20 7 19 20 7 19 20 3 21 22 3 21 22 3 21 22 8 9 8 9 8 9 13 24 13 24 14 25 14 25 15 30 15 30 15 31 15 31 16 28 29 16 28 29 16 28 29 33 34 35 33 34 35 33 34 35 14 32 14 32 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-91.769 145.4307 29.5628 -6.507 173.6778 -85.1646 152.3241 36.0344 93.0337 -29.4776 -145.7672 177.1934 -2.6181 -1.0187 179.1698 179.8865 -58.1604 58.279 -59.1253 62.8278 179.2672 57.6116 179.5647 -63.9959 -64.1649 56.842 175.7071 174.2693 -64.7238 54.1414 58.614 179.6209 -61.5139 -83.8384 94.1074 154.8296 -27.2246 37.1293 -144.9249 177.9231 -2.305 -0.0747 179.6972 -177.9066 2.3799 0.0828 -179.6307 -0.0071 179.7845 -179.7782 0.0135 -0.0091 -179.7638 179.7033 -0.0514 -178.8883 -56.92 59.9337 -60.1308 61.8375 178.6913 63.1255 -174.9062 -58.0525 60.8067 -179.2575 -59.4728 -61.0909 58.845 178.6296 -178.6184 -58.6826 61.102 0.0821 179.8531 -179.7093 0.0616 -0.0741 -179.845 179.6804</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="3.306049"
                                 y3="0.986745"
                                 z3="0.810511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.762742"
                                 y3="-0.691939"
                                 z3="-1.178532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.33692"
                                 y3="-0.772025"
                                 z3="0.64025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.942358"
                                 y3="-1.062581"
                                 z3="-0.363525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.821077"
                                 y3="-0.697371"
                                 z3="0.841184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.376302"
                                 y3="-1.734313"
                                 z3="0.041784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.135969"
                                 y3="-0.124711"
                                 z3="0.381782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.245335"
                                 y3="1.243678"
                                 z3="0.089747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.25684"
                                 y3="-0.955822"
                                 z3="0.235428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.743975"
                                 y3="1.261231"
                                 z3="-0.277406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.998286"
                                 y3="0.767225"
                                 z3="0.42889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.406592"
                                 y3="-0.302931"
                                 z3="-0.091063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.464844"
                                 y3="1.773026"
                                 z3="-0.339987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.474367"
                                 y3="-0.420895"
                                 z3="-0.19438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.581748"
                                 y3="0.943232"
                                 z3="-0.482326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.241287"
                                 y3="1.032227"
                                 z3="-0.420103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.50135"
                                 y3="-1.743628"
                                 z3="-1.038152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.739068"
                                 y3="-0.15638"
                                 z3="-0.970753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.988498"
                                 y3="-1.59094"
                                 z3="1.47624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.296772"
                                 y3="0.030597"
                                 z3="1.492485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.200046"
                                 y3="-2.549557"
                                 z3="0.778885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.84896"
                                 y3="-2.207087"
                                 z3="-0.854567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.05654"
                                 y3="-0.337849"
                                 z3="1.516128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.379593"
                                 y3="1.894326"
                                 z3="0.195689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.180699"
                                 y3="-2.018395"
                                 z3="0.455331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.790356"
                                 y3="2.343272"
                                 z3="-0.502695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.586739"
                                 y3="0.734306"
                                 z3="-1.245929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.112082"
                                 y3="1.257947"
                                 z3="1.417299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.918349"
                                 y3="-0.320108"
                                 z3="0.639956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.544965"
                                 y3="2.835431"
                                 z3="-0.564964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.341772"
                                 y3="-1.069602"
                                 z3="-0.305336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.530318"
                                 y3="1.35765"
                                 z3="-0.81625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.382204"
                                 y3="2.101253"
                                 z3="-0.615308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.145129"
                                 y3="0.669572"
                                 z3="0.083423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="7.184013"
                                 y3="0.524514"
                                 z3="-1.390636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.21019999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.658845 0.000000 2.645700 2.312434 0.000000 4.860767 3.811742 2.507408 0.000000 5.396722 5.009060 3.165263 1.535203 0.000000 4.071672 2.875902 1.485580 1.534394 2.557883 0.000000 6.551239 6.127897 4.526871 2.499402 1.505965 3.878462 0.000000 6.595919 6.438333 5.036186 3.290591 2.522071 4.689028 1.403472 0.000000 7.829532 7.165434 5.611400 3.369857 2.523228 4.702079 1.403038 2.425318 0.000000 1.823880 2.924412 4.072376 6.143444 6.941705 5.305821 8.028006 7.997761 9.284018 0.000000 2.727996 3.896371 4.913481 7.221402 7.966019 6.165570 9.177820 9.262103 10.400670 1.521904 0.000000 1.812491 1.208619 1.378066 3.444818 4.347166 2.487686 5.565548 5.862505 6.703297 2.818632 3.783629 0.000000 7.894850 7.682266 6.410820 4.522071 3.806249 5.990315 2.426575 1.397170 2.796601 9.223242 10.539445 7.182492 0.000000 8.949132 8.300120 6.871210 4.580336 3.807277 6.000931 2.426477 2.796447 1.397589 10.356204 11.550838 7.882519 2.419427 0.000000 8.981440 8.531647 7.215972 5.055822 4.311137 6.553037 2.805177 2.424121 2.424244 10.332651 11.617163 8.094417 1.398675 1.398315 0.000000 4.123418 4.858531 6.264282 8.447690 9.311756 7.415868 10.472295 10.501138 11.687129 2.511846 1.528420 5.026449 11.729821 12.800405 12.823495 0.000000 5.829543 4.394114 3.437561 1.109693 2.174576 2.166085 2.703532 3.638356 3.136139 6.972230 8.043702 4.271369 4.651514 4.271585 4.917093 9.193533 0.000000 4.565370 3.548615 2.698903 1.109618 2.178653 2.181549 2.752360 3.060424 3.803774 5.705621 6.942909 3.269634 4.242862 4.805807 4.989916 8.087155 1.762093 0.000000 5.926203 5.516366 3.525324 2.181354 1.108960 2.769567 2.159712 3.396625 2.662398 7.519066 8.393247 4.840684 4.554914 4.038720 4.813466 9.780902 2.565696 3.099486 0.000000 4.750291 4.912845 2.882159 2.182984 1.108615 2.831716 2.154165 2.690007 3.363810 6.413860 7.408895 4.041506 4.053479 4.527876 4.805601 8.806799 3.097394 2.532496 1.762989 0.000000 4.706770 3.721510 2.114550 2.195743 2.742155 1.113107 4.143255 5.170512 4.764365 6.023715 6.689030 3.266953 6.457383 6.138193 6.871635 7.990358 2.616466 3.109737 2.488971 3.067064 0.000000 4.360084 2.462354 2.128846 2.181705 3.504841 1.118198 4.663101 5.437165 5.368701 5.247236 6.083531 2.575843 6.659024 6.603847 7.170570 7.179398 2.402593 2.596292 3.723368 3.888451 1.790682 0.000000 2.704207 3.209003 1.016998 2.837944 2.977496 2.141618 4.348483 4.800200 5.500372 4.401250 5.179202 2.099267 6.195695 6.751702 7.049954 6.623986 3.878577 3.072738 3.293036 2.382098 2.483699 3.026109 0.000000 5.790357 5.917842 4.595599 3.334916 2.728644 4.559130 2.164081 1.088152 3.413060 7.167276 8.456571 5.274252 2.156371 3.884589 3.408531 9.679036 3.940607 2.873553 3.733610 2.515485 5.171339 5.324301 4.305017 0.000000 8.075173 7.255368 5.659660 3.474328 2.731630 4.584537 2.164003 3.413162 1.087757 9.536386 10.553299 6.828892 3.884346 2.155854 3.407840 11.854722 3.079756 4.164810 2.455752 3.686610 4.424675 5.200856 5.601625 4.315180 0.000000 2.401633 3.712207 4.789323 6.669574 7.400173 6.033824 8.348645 8.132184 9.658188 1.106218 2.193369 3.585270 9.274178 10.634859 10.466187 2.780777 7.521637 6.086203 8.083753 6.810458 6.830312 6.030272 5.020502 7.217857 10.021067 0.000000 2.435742 2.316394 4.048213 5.880336 6.889546 5.047778 7.938991 7.961462 9.124683 1.113737 2.190563 2.676307 9.155917 10.181655 10.199258 2.795956 6.576333 5.406779 7.486703 6.527620 5.841807 4.772415 4.608772 7.207891 9.345567 1.783992 0.000000 2.883672 4.664598 5.246595 7.636839 8.190860 6.613988 9.408001 9.451130 10.668277 2.178016 1.109374 4.294433 10.734278 11.817860 11.851299 2.168433 8.544182 7.391980 8.587143 7.510204 7.060937 6.698380 5.302343 8.602665 10.844406 2.571238 3.113463 0.000000 2.925930 3.661012 4.603664 6.973345 7.751228 5.750832 9.060105 9.312425 10.203051 2.172865 1.110510 3.587077 10.637302 11.423671 11.623587 2.168571 7.739147 6.851452 8.051870 7.273773 6.139115 5.611862 4.940160 8.599822 10.242511 3.109922 2.538018 1.769760 0.000000 8.182175 8.137652 7.004488 5.311671 4.677340 6.743113 3.412336 2.156702 3.885517 9.425773 10.790059 7.641861 1.088916 3.406579 2.159205 11.924272 5.518630 4.858029 5.504071 4.759301 7.301997 7.389539 6.765908 2.480546 4.973260 9.348493 9.395023 10.954016 10.995008 0.000000 9.927443 9.154085 7.742415 5.399732 4.678648 6.759797 3.412056 3.885264 2.156922 11.328166 12.497602 8.784507 3.406552 1.088817 2.158810 13.745194 4.941762 5.715509 4.732526 5.467598 6.794202 7.300832 7.654294 4.973405 2.479730 11.645211 11.116256 12.786064 12.319330 4.306414 0.000000 9.976875 9.523289 8.279513 6.106372 5.398810 7.615632 3.892850 3.409536 3.409821 11.287574 12.604162 9.118760 2.159988 2.159856 1.087673 13.781144 5.912502 5.987882 5.880291 5.872081 7.944087 8.195277 8.116349 4.305875 4.305265 11.367824 11.142807 12.838573 12.645344 2.487691 2.487596 0.000000 4.459835 5.427575 6.810111 8.909072 9.729031 8.014113 10.797271 10.685370 12.063864 2.789277 2.187512 5.550824 11.854791 13.108388 13.016249 1.095801 9.689140 8.436724 10.286735 9.168153 8.669325 7.829580 7.106776 9.797613 12.321465 2.605558 3.175036 2.540840 3.095408 11.949850 14.088929 13.933829 0.000000 4.903667 5.693534 6.981402 9.261886 10.088013 8.132347 11.312961 11.404925 12.508951 3.471038 2.176653 5.822973 12.665240 13.665905 13.741256 1.096352 10.006799 8.984567 10.475698 9.567823 8.600628 7.898675 7.301756 10.596339 12.620995 3.794642 3.799146 2.501737 2.499549 12.889912 14.596101 14.719090 1.766349 0.000000 4.483002 4.590467 6.324082 8.343365 9.357653 7.314305 10.491186 10.558410 11.650262 2.781334 2.185299 5.019692 11.762590 12.749879 12.804882 1.096808 8.983554 7.963362 9.840177 8.971068 7.933003 6.919676 6.836583 9.790576 11.791126 3.134631 2.609748 3.093777 2.537439 11.982946 13.662574 13.751615 1.768197 1.765683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4599829 0.1302757 0.1248335</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.91613 -9.91201 -9.90509 -9.90305 -9.90287 -9.90267 -9.90129 -9.90125 -9.90079 -9.89346 -9.87848 -7.68107 -5.70398 -5.69834 -5.69081 -0.98768 -0.85502 -0.78692 -0.74568 -0.73046 -0.69159 -0.67892 -0.67296 -0.62730 -0.59378 -0.55621 -0.54961 -0.54165 -0.52330 -0.52111 -0.46541 -0.45814 -0.43094 -0.41812 -0.41314 -0.40510 -0.40224 -0.38542 -0.37966 -0.37704 -0.37352 -0.37050 -0.35863 -0.35139 -0.34028 -0.33092 -0.32101 -0.31072 -0.30890 -0.30416 -0.29391 -0.29239 -0.28978 -0.28101 -0.22895 -0.22837 -0.22057 -0.21809 -0.19916</array>
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                  </module>
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                  </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>
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                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.379566"
                                 y3="-1.056248"
                                 z3="1.027469">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.81526"
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                                 z3="-0.201409">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.728423"
                                 y3="-0.742241"
                                 z3="0.906133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.466514"
                                 y3="-2.001096"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.979285"
                                 y3="-0.090838"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.815778"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="4.503249"
                                 y3="1.483221"
                                 z3="0.172507">
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                           <atom elementType="C"
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                                 x3="5.798738"
                                 y3="0.655748"
                                 z3="0.14116">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.30399"
                                 y3="-0.3173"
                                 z3="0.326262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.089968"
                                 y3="1.843587"
                                 z3="-0.713006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.342389"
                                 y3="-0.223474"
                                 z3="-0.352595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.294156"
                                 y3="1.109437"
                                 z3="-0.822147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.797062"
                                 y3="1.217883"
                                 z3="-0.897603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.381842"
                                 y3="-2.092048"
                                 z3="-0.777717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.529061"
                                 y3="-0.540896"
                                 z3="-0.916774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.011239"
                                 y3="-1.552123"
                                 z3="1.60846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.14783"
                                 y3="0.00381"
                                 z3="1.48345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.206332"
                                 y3="-2.795607"
                                 z3="1.074233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.025559"
                                 y3="-2.464659"
                                 z3="-0.482279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.308934"
                                 y3="-0.924487"
                                 z3="2.037714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.014835"
                                 y3="1.823692"
                                 z3="-0.055561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.23932"
                                 y3="-1.849189"
                                 z3="0.586686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686401"
                                 y3="2.538122"
                                 z3="0.43952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.974945"
                                 y3="1.430953"
                                 z3="-0.795835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.263354"
                                 y3="0.647198"
                                 z3="1.145546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.547345"
                                 y3="-0.391944"
                                 z3="-0.107913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.045456"
                                 y3="2.878852"
                                 z3="-1.070161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.272931"
                                 y3="-0.797752"
                                 z3="-0.428531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.184178"
                                 y3="1.571537"
                                 z3="-1.263906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.084407"
                                 y3="2.258852"
                                 z3="-0.656951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.719502"
                                 y3="0.609932"
                                 z3="-0.923158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.359872"
                                 y3="1.212025"
                                 z3="-1.913303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.21019999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.783825 0.000000 2.714315 2.336508 0.000000 4.912779 3.518103 2.530728 0.000000 5.265933 4.616314 3.126166 1.552666 0.000000 4.144447 2.881944 1.478595 1.546355 2.590843 0.000000 6.408845 5.627608 4.518109 2.552382 1.522166 3.939908 0.000000 6.417808 5.739353 5.036461 3.346424 2.555431 4.735408 1.419430 0.000000 7.736973 6.801558 5.636338 3.443547 2.559816 4.810068 1.418650 2.437893 0.000000 1.893442 2.954006 4.115490 6.030212 6.657674 5.335444 7.647998 7.458165 8.995538 0.000000 2.865540 3.619710 4.821364 6.915322 7.694004 5.961104 8.811812 8.767810 10.100238 1.537525 0.000000 1.886461 1.257943 1.375608 3.322946 4.095996 2.492392 5.288132 5.496517 6.517374 2.846446 3.632402 0.000000 7.726009 6.962985 6.430715 4.591614 3.858110 6.055718 2.463862 1.412826 2.820121 8.646235 9.996352 6.828778 0.000000 8.855536 7.864208 6.912508 4.663815 3.861900 6.115229 2.464237 2.820654 1.413720 10.006255 11.186668 7.677029 2.443603 0.000000 8.855134 7.938658 7.256020 5.139701 4.373799 6.650800 2.852123 2.450351 2.450255 9.854856 11.143881 7.815769 1.414552 1.414021 0.000000 4.263512 4.590388 6.182786 8.058820 8.931934 7.210586 9.940077 9.771101 11.232770 2.545018 1.546504 4.903297 10.906558 12.236863 12.091940 0.000000 5.933525 4.238140 3.457882 1.108009 2.185738 2.166790 2.791286 3.741160 3.244828 6.951242 7.743089 4.237199 4.777798 4.399799 5.055460 8.824085 0.000000 4.682187 3.032378 2.772819 1.105792 2.191346 2.174036 2.787314 3.103796 3.846417 5.532425 6.526271 3.101824 4.290377 4.856663 5.043677 7.534305 1.775569 0.000000 5.796281 5.296034 3.475773 2.180261 1.108673 2.815349 2.167535 3.429729 2.689324 7.328971 8.247629 4.667978 4.608814 4.087495 4.875376 9.567625 2.526164 3.097779 0.000000 4.488831 4.383226 2.778375 2.176984 1.107688 2.812816 2.164663 2.722097 3.397664 5.986813 7.105039 3.654759 4.106748 4.584435 4.871366 8.382404 3.091967 2.537845 1.783823 0.000000 4.773876 3.869044 2.098580 2.192491 2.826278 1.106524 4.244142 5.267280 4.899753 6.130659 6.637581 3.331912 6.570734 6.280128 7.007210 7.964545 2.539096 3.096552 2.597936 3.136550 0.000000 4.444992 2.576442 2.094823 2.178473 3.532538 1.104098 4.726431 5.445536 5.518105 5.301776 5.736624 2.626647 6.691997 6.752073 7.268319 6.858853 2.453915 2.511273 3.798164 3.831586 1.789802 0.000000 2.703710 3.226286 1.021246 3.113458 3.246417 2.172400 4.689182 5.248862 5.795903 4.413582 5.123709 2.070720 6.661594 7.102471 7.477730 6.582202 4.065725 3.500624 3.406131 2.684145 2.375946 2.966951 0.000000 5.571209 5.103660 4.581372 3.381077 2.755159 4.577123 2.178736 1.097487 3.433492 6.530954 7.902830 4.835483 2.176879 3.918129 3.442638 8.872744 4.031775 2.922411 3.763656 2.536184 5.248614 5.274091 4.793927 0.000000 8.018473 7.055432 5.691654 3.551145 2.762606 4.714264 2.177988 3.433619 1.097561 9.365309 10.355472 6.725282 3.917666 2.177604 3.442522 11.550402 3.175809 4.211656 2.469134 3.714176 4.571349 5.407443 5.808931 4.341759 0.000000 2.429058 3.901684 4.919384 6.758172 7.220005 6.198393 8.104655 7.761182 9.494638 1.103475 2.206727 3.720503 8.878927 10.432185 10.160928 2.825919 7.729405 6.206523 7.934412 6.445990 6.994466 6.267320 5.094229 6.757372 9.946791 0.000000 2.430496 2.351281 4.030708 5.562799 6.336235 5.039792 7.207800 6.952972 8.532382 1.104320 2.192059 2.666005 8.075887 9.473453 9.274713 2.831978 6.411477 4.918220 7.107304 5.785734 5.963507 4.896222 4.548045 6.048117 8.952366 1.805019 0.000000 3.026728 4.415167 5.173689 7.473049 8.115193 6.422674 9.307558 9.316612 10.599123 2.178006 1.106677 4.156687 10.586635 11.734384 11.732924 2.187460 8.345743 7.197335 8.574391 7.446729 6.967461 6.306185 5.273750 8.447202 10.809738 2.561415 3.101620 0.000000 3.037786 3.152246 4.370443 6.432657 7.354440 5.349140 8.543351 8.648676 9.755488 2.164490 1.105846 3.273137 9.911687 10.893785 10.968245 2.185623 7.166074 6.131815 7.837355 6.893071 5.975072 4.988271 4.780318 7.880251 9.918913 3.102612 2.503723 1.778665 0.000000 7.989641 7.320660 7.022529 5.379364 4.731458 6.796086 3.453376 2.177214 3.916148 8.750564 10.164528 7.244367 1.096044 3.438220 2.179814 10.970360 5.647141 4.907467 5.562966 4.814876 7.407807 7.390122 7.265932 2.503237 5.013691 8.867951 8.154662 10.777810 10.180661 0.000000 9.856139 8.795376 7.794066 5.488660 4.736768 6.890085 3.453751 3.916753 2.178311 11.031326 12.172198 8.623464 3.438449 1.096116 2.179520 13.232821 5.071478 5.770303 4.783350 5.528547 6.944824 7.486616 7.973902 5.014226 2.504348 11.488626 10.493856 12.717077 11.831585 4.346349 0.000000 9.853281 8.911082 8.328617 6.196507 5.469588 7.719975 3.947944 3.444253 3.444388 10.783885 12.099716 8.839985 2.182479 2.182008 1.095822 12.991221 6.059758 6.046752 5.951568 5.947313 8.085632 8.299525 8.560231 4.348229 4.348394 11.045606 10.170872 12.712234 11.950740 2.514108 2.513814 0.000000 4.589027 5.304119 6.809726 8.690300 9.440114 7.934501 10.381703 10.093180 11.722263 2.819925 2.204511 5.518664 11.182229 12.675955 12.432910 1.106389 9.519573 8.116095 10.118615 8.799788 8.709333 7.684511 7.123970 9.129471 12.109890 2.651542 3.220785 2.553537 3.112992 11.154774 13.704506 13.300230 0.000000 5.059971 5.315746 6.839291 8.783064 9.717920 7.812975 10.795096 10.711750 12.052252 3.508190 2.196408 5.634588 11.875591 13.100882 13.023632 1.105058 9.495068 8.328460 10.284497 9.208080 8.487344 7.379456 7.226105 9.848008 12.302046 3.843763 3.835621 2.530078 2.527182 11.982648 14.071760 13.941058 1.786938 0.000000 4.591371 4.299445 6.212621 7.803568 8.785721 7.083461 9.693557 9.471964 10.956010 2.805566 2.201167 4.879002 10.537492 11.892829 11.705448 1.105811 8.493561 7.177967 9.493094 8.328464 7.927960 6.634812 6.759231 8.600062 11.312111 3.177234 2.642828 3.112058 2.548009 10.571663 12.877557 12.565992 1.788636 1.786476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1447184 0.1412005 0.1345274</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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 47363 LenC2= 7998 LenP2D= 25010.</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= 206 RedAO= T EigKep= 1.14D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35.</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">-1033.50557382801</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.35995961024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145614217778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.74193123245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.381971622213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.70714213429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034789098162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.84352819301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136386058722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89534656703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051818374022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89637298052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001026413487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89662953651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256555993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89664416047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014623958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89664754534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003384875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659428810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053257241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659439949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659435853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659449523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659450133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659450140</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">-1033.89659450146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.89659450148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1033.89659450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.030227368313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.643442694506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470272782581e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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">-4.84473609e-01 -8.80589010e-02 4.79225911e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011732150 0.018583302 0.026398692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016086312 -0.029183087 -0.069123144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010680658 -0.011901639 -0.010240707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629331 -0.003032945 -0.007024837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000782389 -0.000603669 0.007074327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009044563 -0.006063285 -0.003941596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007334702 -0.002600507 0.009165317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002505680 0.002669584 -0.000580167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459193 -0.003509926 -0.000083883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008289583 0.003816575 -0.014996844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009146294 -0.004359511 0.004307684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019255471 0.013988046 0.054908485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459223 0.010816155 -0.002995289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008662497 -0.006803333 -0.001954029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008750670 0.003803014 -0.003052169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005876075 -0.001075800 -0.000541094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000452355 -0.000789117 0.002522586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498002 -0.001395011 0.001639995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013713 -0.001427406 -0.002611134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000906492 0.001571723 -0.001496043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001351293 0.002284238 -0.002227069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333874 0.006741075 0.008539714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004278365 0.003364908 0.003604839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004962867 0.003160449 0.001472311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001105544 -0.005803938 0.002109623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996550 -0.001068569 0.001864759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002759286 -0.000341183 0.006484700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427207 0.000417369 -0.001357819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103141 0.002398004 -0.001413194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648712 0.004817127 -0.000964684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004200217 -0.002767937 -0.000474348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004887819 0.002129771 -0.001528824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000168747 0.006960474 -0.000889340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005066307 -0.001837817 0.002738957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001168073 -0.002957132 -0.005335774</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069123144</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011039674</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">-1033.90994414370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996062246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016478765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996056533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996065471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996066709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996066975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996066983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90996066984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1033.90996067</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">1.029477928949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.641438503065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.469813000931e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.029477928949D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3633.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T14:06:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.142287 -0.187488 -0.332802 -0.371912 -0.571935 -0.395938 0.520888 -0.416587 -0.429232 -0.662048 -0.303823 -0.052120 -0.230666 -0.227907 -0.247190 -0.688240 0.222873 0.237299 0.208661 0.200049 0.211010 0.256145 0.317351 0.240659 0.238836 0.256439 0.291255 0.210632 0.221553 0.228690 0.228019 0.232537 0.211290 0.223038 0.218377</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74105 1.22733 0.97798 1.00789 1.07485 0.85414 1.79770 1.80079 1.79680 0.21119 0.21075 0.21156 0.68713 0.72588 0.67248 0.60708 0.68714 0.61005 1.13253 0.85918 0.97490 0.85490 1.17658 1.16438 1.03511 0.40947 0.40672 0.21362 1.15915 0.83120 0.82439 0.68936 1.05537 1.07539 0.98131 0.26921 0.28118 0.16135 1.17432 0.81422 0.72827 0.61075 0.85867 0.91179 0.88132 0.07170 0.18983 0.13158 1.17426 0.81417 0.72120 0.69276 0.87936 0.91418 0.88198 0.12266 0.20144 0.15613 1.17434 0.81425 0.73294 0.63902 0.86063 0.84709 0.91975 0.09405 0.12704 0.19373 1.17443 0.81398 0.75778 0.39318 0.89483 0.89688 0.77932 -0.15523 -0.18558 0.12672 1.17439 0.81405 0.75177 0.55283 0.91861 0.90146 0.79080 0.18789 0.09548 0.21591 1.17440 0.81405 0.75185 0.55034 0.90208 0.91227 0.79567 0.05298 0.22395 0.24038 1.17439 0.81418 0.72359 0.77955 0.84875 0.90653 0.86892 0.11303 0.21036 0.19450 1.17432 0.81431 0.72807 0.58402 0.84854 0.90094 0.90161 0.04001 0.16611 0.14478 1.17460 0.81430 0.78854 0.37291 0.80981 0.80755 0.85463 0.14796 0.16548 0.08164 1.17442 0.81415 0.75601 0.51949 0.89979 0.91880 0.78337 -0.01756 0.16047 0.21795 1.17442 0.81415 0.75593 0.51791 0.91834 0.90191 0.78161 0.13122 0.03288 0.19661 1.17442 0.81418 0.75474 0.53271 0.91552 0.89737 0.79013 0.10615 0.03192 0.22586 1.17426 0.81439 0.72554 0.68279 0.89575 0.91016 0.89465 0.18955 0.20774 0.17883 0.51205 0.26858 0.51169 0.23924 0.51360 0.28965 0.51276 0.27136 0.51422 0.27566 0.51001 0.23130 0.49301 0.18710 0.51580 0.24873 0.51657 0.25447 0.51021 0.24135 0.50261 0.20769 0.51266 0.27913 0.51189 0.25889 0.51619 0.25946 0.51630 0.26047 0.51598 0.25661 0.51049 0.28255 0.51033 0.26943 0.50990 0.27157</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.098206 -0.227389 -0.327901 -0.372461 -0.558131 -0.402825 0.503705 -0.403198 -0.418000 -0.633809 -0.302695 -0.017418 -0.226890 -0.224996 -0.242999 -0.673679 0.219369 0.249071 0.196752 0.215873 0.210120 0.258691 0.319896 0.235464 0.228964 0.248439 0.289700 0.208210 0.229219 0.224357 0.223222 0.227408 0.206961 0.220241 0.218525</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.76337569e-01 -4.02338806e-01 5.50690180e-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">-0.7024 -1.0226 1.3997</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8704</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.2292 -96.2714 -107.9795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8959 2.8332 -5.8235</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5975 4.5553 -7.1528 4.8959 2.8332 -5.8235</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-96.8875 -45.2443 -36.6827 -42.2146 2.0481 -39.3157 -36.3111 -21.4989 -17.9132 8.2575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8831.4218 -918.1445 -535.5784 -132.8497 -66.5405 -252.5868 41.9212 -211.2536 45.3511 -1653.1897 -1775.3345 -247.7947 -36.1031 -43.8486 -95.4815</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">-1033.9099607</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.005E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.816E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9311881,3.3867571,-5.3179452,3.6399737,2.1063955,-4.3296237</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H19N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2763376 -0.4023388 0.5506902</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="3.25956124"
                        y3="0.85448934"
                        z3="1.45432595">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001416 -0.000000995 -0.000007861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002542 -0.000001240 -0.000008268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004070 -0.000014654 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000806 0.000009755 -0.000001451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002969 -0.000000203 -0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002275 -0.000000357 0.000009312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003776 -0.000007839 0.000000514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000402 0.000000841 -0.000006723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001212 0.000002375 0.000005340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008639 -0.000008717 0.000011456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002493 -0.000001309 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002157 0.000008626 0.000006058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003504 0.000000577 0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002300 0.000001295 -0.000000782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002412 -0.000002445 0.000001944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000474 0.000003585 0.000002736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000236 0.000000079 -0.000000598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002415 0.000003354 -0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001499 -0.000004388 -0.000004801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002025 -0.000003650 0.000001658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002217 -0.000002367 -0.000002042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002651 0.000006477 0.000001225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001024 -0.000001807 0.000000717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000494 0.000000958 0.000002407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000359 -0.000000839 -0.000001981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000119 0.000002910 -0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000595 0.000004791 -0.000000713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000149 0.000001141 0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001826 0.000001187 -0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000002 0.000000069 0.000002565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000334 -0.000000983 -0.000000358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000051 0.000000206 0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000712 0.000000684 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001250 0.000001137 -0.000000292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001207 0.000001748 -0.000000355</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49986377"
                        y3="-0.39626761"
                        z3="-0.91382678"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37956554"
                        y3="-1.05624775"
                        z3="1.02746916"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.81526015"
                        y3="-1.33406486"
                        z3="-0.20140857"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72842261"
                        y3="-0.74224084"
                        z3="0.90613324"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46651434"
                        y3="-2.00109569"
                        z3="0.34935199"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.97928516"
                        y3="-0.09083838"
                        z3="0.33341472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94460202"
                        y3="1.24677227"
                        z3="-0.14027051"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.19342073"
                        y3="-0.81577836"
                        z3="0.21981337"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.503249"
                        y3="1.48322084"
                        z3="0.17250668"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.79873755"
                        y3="0.65574793"
                        z3="0.14116018"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30399033"
                        y3="-0.3173001"
                        z3="0.32626157"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.0899678"
                        y3="1.84358723"
                        z3="-0.71300615"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.34238925"
                        y3="-0.22347371"
                        z3="-0.35259534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.29415568"
                        y3="1.10943696"
                        z3="-0.82214652"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.79706219"
                        y3="1.21788287"
                        z3="-0.89760255"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38184165"
                        y3="-2.09204772"
                        z3="-0.77771719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.52906137"
                        y3="-0.54089561"
                        z3="-0.91677402"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.01123853"
                        y3="-1.55212256"
                        z3="1.60846021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14783037"
                        y3="0.00380955"
                        z3="1.48345026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.2063316"
                        y3="-2.79560743"
                        z3="1.07423285"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.02555855"
                        y3="-2.46465893"
                        z3="-0.48227937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.30893403"
                        y3="-0.92448735"
                        z3="2.03771382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01483549"
                        y3="1.82369207"
                        z3="-0.05556132"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23932036"
                        y3="-1.84918941"
                        z3="0.58668568"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68640064"
                        y3="2.53812246"
                        z3="0.43951964"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.97494545"
                        y3="1.43095314"
                        z3="-0.795835"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.2633538"
                        y3="0.6471985"
                        z3="1.14554633"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.54734476"
                        y3="-0.39194432"
                        z3="-0.10791319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.045456"
                        y3="2.87885159"
                        z3="-1.07016134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.27293146"
                        y3="-0.79775218"
                        z3="-0.42853068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.18417755"
                        y3="1.5715371"
                        z3="-1.26390573"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.08440685"
                        y3="2.25885186"
                        z3="-0.65695053"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.71950223"
                        y3="0.60993239"
                        z3="-0.92315764"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.35987231"
                        y3="1.21202473"
                        z3="-1.91330322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.21019999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000180662</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Sep-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H19NOS)]</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="3.25956"
                        y3="0.85449"
                        z3="1.45433"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.49986"
                        y3="-0.39627"
                        z3="-0.91383"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37957"
                        y3="-1.05625"
                        z3="1.02747"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.81526"
                        y3="-1.33407"
                        z3="-0.20141"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.72842"
                        y3="-0.74224"
                        z3="0.90613"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46651"
                        y3="-2.0011"
                        z3="0.34935"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.97929"
                        y3="-0.09084"
                        z3="0.33342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.9446"
                        y3="1.24677"
                        z3="-0.14027"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.19342"
                        y3="-0.81578"
                        z3="0.21981"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.50325"
                        y3="1.48322"
                        z3="0.17251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.79874"
                        y3="0.65575"
                        z3="0.14116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30399"
                        y3="-0.3173"
                        z3="0.32626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08997"
                        y3="1.84359"
                        z3="-0.71301"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.34239"
                        y3="-0.22347"
                        z3="-0.3526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.29416"
                        y3="1.10944"
                        z3="-0.82215"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.79706"
                        y3="1.21788"
                        z3="-0.8976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.38184"
                        y3="-2.09205"
                        z3="-0.77772"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.52906"
                        y3="-0.5409"
                        z3="-0.91677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.01124"
                        y3="-1.55212"
                        z3="1.60846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14783"
                        y3="0.00381"
                        z3="1.48345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.20633"
                        y3="-2.79561"
                        z3="1.07423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.02556"
                        y3="-2.46466"
                        z3="-0.48228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.30893"
                        y3="-0.92449"
                        z3="2.03771"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.01484"
                        y3="1.82369"
                        z3="-0.05556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23932"
                        y3="-1.84919"
                        z3="0.58669"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6864"
                        y3="2.53812"
                        z3="0.43952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.97495"
                        y3="1.43095"
                        z3="-0.79584"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.26335"
                        y3="0.6472"
                        z3="1.14555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.54734"
                        y3="-0.39194"
                        z3="-0.10791"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.04546"
                        y3="2.87885"
                        z3="-1.07016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.27293"
                        y3="-0.79775"
                        z3="-0.42853"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.18418"
                        y3="1.57154"
                        z3="-1.26391"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.08441"
                        y3="2.25885"
                        z3="-0.65695"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.7195"
                        y3="0.60993"
                        z3="-0.92316"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.35987"
                        y3="1.21203"
                        z3="-1.9133"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 19 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.21019999999993</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/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/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-29180.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=000180662-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000180662</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000164 0.000043 0.113393 0.029331</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">-1.054946e-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">1108.2375993446</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="3.259561"
                                 y3="0.854489"
                                 z3="1.454326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.499864"
                                 y3="-0.396268"
                                 z3="-0.913827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.379566"
                                 y3="-1.056248"
                                 z3="1.027469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.81526"
                                 y3="-1.334065"
                                 z3="-0.201409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.728423"
                                 y3="-0.742241"
                                 z3="0.906133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.466514"
                                 y3="-2.001096"
                                 z3="0.349352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.979285"
                                 y3="-0.090838"
                                 z3="0.333415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.944602"
                                 y3="1.246772"
                                 z3="-0.140271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.193421"
                                 y3="-0.815778"
                                 z3="0.219813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.503249"
                                 y3="1.483221"
                                 z3="0.172507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.798738"
                                 y3="0.655748"
                                 z3="0.14116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.30399"
                                 y3="-0.3173"
                                 z3="0.326262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.089968"
                                 y3="1.843587"
                                 z3="-0.713006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.342389"
                                 y3="-0.223474"
                                 z3="-0.352595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.294156"
                                 y3="1.109437"
                                 z3="-0.822147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.797062"
                                 y3="1.217883"
                                 z3="-0.897603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.381842"
                                 y3="-2.092048"
                                 z3="-0.777717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.529061"
                                 y3="-0.540896"
                                 z3="-0.916774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.011239"
                                 y3="-1.552123"
                                 z3="1.60846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.14783"
                                 y3="0.00381"
                                 z3="1.48345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.206332"
                                 y3="-2.795607"
                                 z3="1.074233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.025559"
                                 y3="-2.464659"
                                 z3="-0.482279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.308934"
                                 y3="-0.924487"
                                 z3="2.037714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.014835"
                                 y3="1.823692"
                                 z3="-0.055561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.23932"
                                 y3="-1.849189"
                                 z3="0.586686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.686401"
                                 y3="2.538122"
                                 z3="0.43952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.974945"
                                 y3="1.430953"
                                 z3="-0.795835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.263354"
                                 y3="0.647198"
                                 z3="1.145546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.547345"
                                 y3="-0.391944"
                                 z3="-0.107913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.045456"
                                 y3="2.878852"
                                 z3="-1.070161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.272931"
                                 y3="-0.797752"
                                 z3="-0.428531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.184178"
                                 y3="1.571537"
                                 z3="-1.263906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.084407"
                                 y3="2.258852"
                                 z3="-0.656951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.719502"
                                 y3="0.609932"
                                 z3="-0.923158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.359872"
                                 y3="1.212025"
                                 z3="-1.913303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.21019999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.783825 0.000000 2.714315 2.336508 0.000000 4.912779 3.518103 2.530728 0.000000 5.265933 4.616315 3.126167 1.552666 0.000000 4.144447 2.881945 1.478595 1.546355 2.590843 0.000000 6.408844 5.627608 4.518109 2.552382 1.522165 3.939907 0.000000 6.417808 5.739354 5.036462 3.346424 2.555431 4.735408 1.419430 0.000000 7.736973 6.801558 5.636339 3.443548 2.559816 4.810068 1.418651 2.437893 0.000000 1.893442 2.954006 4.115490 6.030212 6.657674 5.335445 7.647998 7.458165 8.995538 0.000000 2.865541 3.619711 4.821364 6.915322 7.694005 5.961105 8.811813 8.767811 10.100238 1.537526 0.000000 1.886461 1.257944 1.375607 3.322946 4.095996 2.492392 5.288131 5.496516 6.517374 2.846446 3.632403 0.000000 7.726009 6.962985 6.430715 4.591614 3.858110 6.055718 2.463862 1.412826 2.820120 8.646235 9.996353 6.828778 0.000000 8.855536 7.864208 6.912508 4.663815 3.861899 6.115229 2.464237 2.820654 1.413719 10.006254 11.186668 7.677028 2.443603 0.000000 8.855134 7.938659 7.256021 5.139701 4.373799 6.650800 2.852124 2.450351 2.450255 9.854856 11.143881 7.815769 1.414552 1.414022 0.000000 4.263512 4.590387 6.182786 8.058819 8.931934 7.210587 9.940076 9.771100 11.232770 2.545018 1.546504 4.903298 10.906558 12.236863 12.091940 0.000000 5.933525 4.238141 3.457883 1.108009 2.185737 2.166789 2.791286 3.741160 3.244828 6.951242 7.743090 4.237199 4.777798 4.399799 5.055461 8.824086 0.000000 4.682187 3.032377 2.772819 1.105791 2.191346 2.174035 2.787315 3.103796 3.846417 5.532425 6.526272 3.101824 4.290378 4.856664 5.043678 7.534305 1.775569 0.000000 5.796281 5.296035 3.475773 2.180262 1.108674 2.815349 2.167535 3.429729 2.689324 7.328972 8.247630 4.667978 4.608814 4.087494 4.875377 9.567625 2.526163 3.097780 0.000000 4.488830 4.383226 2.778376 2.176985 1.107689 2.812816 2.164663 2.722097 3.397665 5.986812 7.105039 3.654758 4.106747 4.584435 4.871366 8.382404 3.091967 2.537845 1.783825 0.000000 4.773875 3.869044 2.098579 2.192491 2.826278 1.106524 4.244142 5.267279 4.899753 6.130659 6.637581 3.331912 6.570733 6.280128 7.007210 7.964544 2.539096 3.096552 2.597936 3.136550 0.000000 4.444991 2.576441 2.094823 2.178473 3.532539 1.104098 4.726432 5.445537 5.518106 5.301776 5.736624 2.626647 6.691998 6.752073 7.268320 6.858852 2.453916 2.511273 3.798165 3.831586 1.789801 0.000000 2.703709 3.226286 1.021247 3.113459 3.246418 2.172401 4.689182 5.248862 5.795903 4.413582 5.123710 2.070720 6.661594 7.102471 7.477730 6.582202 4.065726 3.500624 3.406132 2.684145 2.375945 2.966951 0.000000 5.571209 5.103660 4.581372 3.381077 2.755159 4.577123 2.178736 1.097488 3.433492 6.530954 7.902830 4.835482 2.176880 3.918129 3.442639 8.872743 4.031775 2.922411 3.763656 2.536183 5.248613 5.274091 4.793926 0.000000 8.018472 7.055432 5.691654 3.551145 2.762605 4.714263 2.177988 3.433618 1.097561 9.365309 10.355473 6.725281 3.917665 2.177604 3.442522 11.550401 3.175808 4.211656 2.469132 3.714176 4.571349 5.407443 5.808931 4.341759 0.000000 2.429058 3.901684 4.919384 6.758173 7.220005 6.198393 8.104655 7.761182 9.494638 1.103475 2.206727 3.720503 8.878927 10.432185 10.160928 2.825919 7.729406 6.206523 7.934413 6.445989 6.994465 6.267320 5.094229 6.757372 9.946791 0.000000 2.430496 2.351281 4.030707 5.562799 6.336235 5.039792 7.207799 6.952972 8.532382 1.104320 2.192059 2.666005 8.075887 9.473453 9.274713 2.831978 6.411477 4.918220 7.107304 5.785733 5.963506 4.896222 4.548045 6.048117 8.952365 1.805019 0.000000 3.026729 4.415167 5.173689 7.473049 8.115193 6.422674 9.307558 9.316612 10.599124 2.178006 1.106676 4.156687 10.586635 11.734384 11.732925 2.187460 8.345743 7.197335 8.574392 7.446729 6.967461 6.306185 5.273750 8.447201 10.809738 2.561415 3.101620 0.000000 3.037786 3.152246 4.370443 6.432657 7.354441 5.349141 8.543351 8.648676 9.755489 2.164490 1.105846 3.273138 9.911687 10.893785 10.968246 2.185623 7.166074 6.131815 7.837356 6.893071 5.975072 4.988271 4.780319 7.880251 9.918913 3.102611 2.503724 1.778664 0.000000 7.989640 7.320660 7.022530 5.379365 4.731458 6.796086 3.453376 2.177214 3.916148 8.750564 10.164529 7.244367 1.096045 3.438221 2.179815 10.970360 5.647142 4.907468 5.562966 4.814876 7.407807 7.390122 7.265932 2.503237 5.013691 8.867951 8.154661 10.777811 10.180661 0.000000 9.856138 8.795376 7.794066 5.488660 4.736767 6.890084 3.453751 3.916752 2.178311 11.031325 12.172198 8.623463 3.438448 1.096116 2.179519 13.232820 5.071478 5.770303 4.783349 5.528547 6.944823 7.486616 7.973901 5.014225 2.504348 11.488626 10.493855 12.717077 11.831585 4.346349 0.000000 9.853281 8.911083 8.328618 6.196507 5.469588 7.719975 3.947944 3.444253 3.444388 10.783885 12.099717 8.839985 2.182480 2.182008 1.095822 12.991222 6.059758 6.046753 5.951568 5.947313 8.085633 8.299526 8.560231 4.348230 4.348394 11.045607 10.170872 12.712235 11.950741 2.514108 2.513814 0.000000 4.589027 5.304119 6.809726 8.690300 9.440115 7.934501 10.381703 10.093180 11.722264 2.819926 2.204511 5.518664 11.182229 12.675955 12.432911 1.106389 9.519574 8.116095 10.118616 8.799787 8.709332 7.684511 7.123970 9.129471 12.109890 2.651542 3.220786 2.553537 3.112992 11.154774 13.704506 13.300231 0.000000 5.059972 5.315745 6.839290 8.783064 9.717920 7.812975 10.795096 10.711750 12.052251 3.508190 2.196408 5.634588 11.875591 13.100882 13.023632 1.105058 9.495068 8.328459 10.284498 9.208079 8.487343 7.379455 7.226105 9.848008 12.302046 3.843762 3.835622 2.530077 2.527181 11.982648 14.071759 13.941058 1.786938 0.000000 4.591371 4.299444 6.212620 7.803568 8.785721 7.083461 9.693557 9.471963 10.956010 2.805566 2.201166 4.879002 10.537492 11.892829 11.705448 1.105810 8.493562 7.177966 9.493094 8.328463 7.927959 6.634812 6.759230 8.600062 11.312111 3.177234 2.642828 3.112058 2.548009 10.571663 12.877557 12.565992 1.788636 1.786476 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H19NOS</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="2.928413"
                                 y3="0.16048"
                                 z3="1.319115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.011294"
                                 y3="-0.268652"
                                 z3="-1.274034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.927284"
                                 y3="-1.443456"
                                 z3="0.430086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.323702"
                                 y3="-1.23506"
                                 z3="-0.707551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.159888"
                                 y3="-0.97278"
                                 z3="0.574156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.062931"
                                 y3="-2.093934"
                                 z3="-0.454559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.391526"
                                 y3="-0.123365"
                                 z3="0.293893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.297542"
                                 y3="1.292243"
                                 z3="0.249134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.64867"
                                 y3="-0.725008"
                                 z3="0.028967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.158051"
                                 y3="1.097764"
                                 z3="0.226131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.40182"
                                 y3="0.264465"
                                 z3="-0.124066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.866147"
                                 y3="-0.565777"
                                 z3="-0.060332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.427068"
                                 y3="2.085187"
                                 z3="-0.053337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.782036"
                                 y3="0.063703"
                                 z3="-0.274378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.674651"
                                 y3="1.472986"
                                 z3="-0.317351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.391804"
                                 y3="1.074465"
                                 z3="-0.993264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.953765"
                                 y3="-1.754175"
                                 z3="-1.456701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.018982"
                                 y3="-0.273785"
                                 z3="-1.16128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.462674"
                                 y3="-1.946088"
                                 z3="1.010216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.516495"
                                 y3="-0.465927"
                                 z3="1.319892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.341421"
                                 y3="-3.060536"
                                 z3="0.00644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.437507"
                                 y3="-2.303609"
                                 z3="-1.416136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.901643"
                                 y3="-1.625265"
                                 z3="1.434692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.333674"
                                 y3="1.774373"
                                 z3="0.456471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.740305"
                                 y3="-1.81813"
                                 z3="0.065421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.411231"
                                 y3="2.010759"
                                 z3="0.791814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.592266"
                                 y3="1.368279"
                                 z3="-0.682842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.901901"
                                 y3="-0.072173"
                                 z3="0.804011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.081634"
                                 y3="-0.644222"
                                 z3="-0.666895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.336351"
                                 y3="3.177148"
                                 z3="-0.079911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.746202"
                                 y3="-0.418575"
                                 z3="-0.472525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.552338"
                                 y3="2.086561"
                                 z3="-0.549766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.747161"
                                 y3="1.977785"
                                 z3="-0.462386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.27622"
                                 y3="0.464283"
                                 z3="-1.251409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.91784"
                                 y3="1.399687"
                                 z3="-1.937936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 19 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.21019999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1447183 0.1412005 0.1345274</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= 9591 NPrTT= 47363 LenC2= 7998 LenP2D= 25010.</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= 206 RedAO= T EigKep= 1.14D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35.</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">-1033.52240080882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.20954693528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.312853873533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.72002260990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510475674617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.74368349272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023660882816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.83972084886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096037356141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90567979421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065958945352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90925703030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003577236092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90972032804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000463297737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90984783709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127509054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90985946145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011624360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997553343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116071982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997562857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997577863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997588280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997590419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997590584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997590596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.90997590598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1033.90997591</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.029477841549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.641438519158e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.469813102359e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523536 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=231748324.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 2.84D+02 7.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 1.31D+02 3.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 4.02D-01 5.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 1.30D-04 1.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 8.74D-09 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 4.72D-13 8.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 2.10D-16 1.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 485 with 108 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 167.31 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">224.111 14.760 157.627 9.305 -1.057 120.203</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">326.874 36.752 294.418 27.827 -8.046 240.551</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">PT1844.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-20T14:14:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.08273 -18.75128 -14.03770 -10.01966 -9.94318 -9.92078 -9.91393 -9.90504 -9.90454 -9.90379 -9.90350 -9.90310 -9.90198 -9.90134 -9.89419 -9.88306 -7.68414 -5.70705 -5.70232 -5.69400 -0.96258 -0.85660 -0.77636 -0.73281 -0.72269 -0.68656 -0.67151 -0.66668 -0.62590 -0.58991 -0.55939 -0.54388 -0.53754 -0.52238 -0.51610 -0.46064 -0.45777 -0.42691 -0.41512 -0.41283 -0.40120 -0.39481 -0.38545 -0.37493 -0.37118 -0.36730 -0.36117 -0.35679 -0.35036 -0.33672 -0.32735 -0.32207 -0.30730 -0.30430 -0.30283 -0.29334 -0.29121 -0.28846 -0.28087 -0.23052 -0.22383 -0.22062 -0.21507 -0.20209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.03628 -0.03494 -0.01993 -0.00497 0.02221 0.05618 0.08762 0.09095 0.09566 0.10244 0.10998 0.11540 0.11989 0.12888 0.13236 0.13644 0.14108 0.14499 0.15172 0.15882 0.16196 0.17044 0.17251 0.17471 0.17765 0.19071 0.19746 0.20101 0.20812 0.21078 0.21780 0.22526 0.23865 0.24820 0.25793 0.26211 0.26634 0.27363 0.28011 0.28406 0.29266 0.29900 0.30547 0.30972 0.31525 0.31693 0.32459 0.33662 0.34533 0.35347 0.36098 0.36274 0.37159 0.37344 0.38067 0.39551 0.40481 0.40547 0.40812 0.42082 0.42184 0.42781 0.43512 0.45484 0.45733 0.47062 0.49148 0.49664 0.50417 0.52572 0.52875 0.55321 0.55702 0.57421 0.60800 0.61595 0.62857 0.63496 0.64846 0.65476 0.65911 0.67590 0.70363 0.74312 0.75475 0.76932 0.77932 0.80549 0.83752 0.86306 0.88242 0.89266 0.91422 0.92204 0.93402 0.94538 0.95021 0.98926 1.00045 1.01816 1.03957 1.05206 1.05606 1.06474 1.08339 1.09877 1.10989 1.11634 1.12093 1.14816 1.15853 1.17936 1.19121 1.22456 1.23695 1.26316 1.32088 1.35025 1.40151 1.42919 1.49348 1.68081 5.13853 5.14975 5.22296 7.44177 22.31789 22.37543 22.49911 22.50613 22.55219 22.55530 22.60521 22.62596 22.65303 22.65643 22.67513 22.67980 22.77842 31.46746 41.53598 191.69188</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.098335 -0.227345 -0.327976 -0.372480 -0.558174 -0.402694 0.503854 -0.403301 -0.418028 -0.633764 -0.302666 -0.017593 -0.226893 -0.225049 -0.242959 -0.673753 0.219379 0.249055 0.196751 0.215878 0.210099 0.258662 0.319899 0.235475 0.228975 0.248417 0.289696 0.208201 0.229226 0.224355 0.223256 0.227388 0.206974 0.220254 0.218544</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.098335 -0.227345 -0.008077 0.095954 -0.145545 0.066067 0.503854 -0.167825 -0.189053 -0.095651 0.134761 -0.017593 -0.002537 -0.001793 -0.015571 -0.027981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.78390137e-01 -5.39437013e-01 4.15843918e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.24111358e+02 1.47597990e+01 1.57626572e+02 9.30471245e+00 -1.05706443e+00 1.20202811e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3741 0.0006 0.0014 0.0018 1.3039 8.9288 11.9513 16.7756 25.8102</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        x3="5.798738"
                        y3="0.655748"
                        z3="0.14116"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.30399"
                        y3="-0.3173"
                        z3="0.326262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.089968"
                        y3="1.843587"
                        z3="-0.713006"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.342389"
                        y3="-0.223474"
                        z3="-0.352595"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.294156"
                        y3="1.109437"
                        z3="-0.822147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.797062"
                        y3="1.217883"
                        z3="-0.897603"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.381842"
                        y3="-2.092048"
                        z3="-0.777717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.529061"
                        y3="-0.540896"
                        z3="-0.916774"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.011239"
                        y3="-1.552123"
                        z3="1.60846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.14783"
                        y3="0.00381"
                        z3="1.48345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.206332"
                        y3="-2.795607"
                        z3="1.074233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.025559"
                        y3="-2.464659"
                        z3="-0.482279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.308934"
                        y3="-0.924487"
                        z3="2.037714"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.014835"
                        y3="1.823692"
                        z3="-0.055561"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23932"
                        y3="-1.849189"
                        z3="0.586686"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.686401"
                        y3="2.538122"
                        z3="0.43952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.974945"
                        y3="1.430953"
                        z3="-0.795835"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.263354"
                        y3="0.647198"
                        z3="1.145546"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.547345"
                        y3="-0.391944"
                        z3="-0.107913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.045456"
                        y3="2.878852"
                        z3="-1.070161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.272931"
                        y3="-0.797752"
                        z3="-0.428531"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.184178"
                        y3="1.571537"
                        z3="-1.263906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.084407"
                        y3="2.258852"
                        z3="-0.656951"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.719502"
                        y3="0.609932"
                        z3="-0.923158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.359872"
                        y3="1.212025"
                        z3="-1.913303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.21019999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H19NOS/c1-2-11-16-13(15)14-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,14H,2,6,9-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,13,14,4,8,9,5,6,10,7,12,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,12.3,13.3,15.1/rA:35SO1NCCCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s7;s1;s10;s1s2s3;s8;s9;s13s14;s11;s4;s4;s5;s5;s6;s6;s3;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
