<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00636"
                        y3="-1.78829"
                        z3="-0.20117"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.02247"
                        y3="1.3049"
                        z3="0.14927"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.22699"
                        y3="0.63254"
                        z3="-0.31389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3545"
                        y3="-0.72546"
                        z3="0.39831"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43056"
                        y3="1.5335"
                        z3="0.04315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.65825"
                        y3="-1.43342"
                        z3="0.04125"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.74599"
                        y3="0.82945"
                        z3="-0.31406"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8589"
                        y3="-0.53566"
                        z3="0.37849"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2721"
                        y3="0.66519"
                        z3="0.02711"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.39768"
                        y3="-0.73682"
                        z3="-0.06081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44893"
                        y3="1.45208"
                        z3="0.09449"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.65461"
                        y3="-1.34302"
                        z3="-0.06642"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.69658"
                        y3="0.83554"
                        z3="0.08256"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.80815"
                        y3="-0.5587"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.20284"
                        y3="0.4785"
                        z3="-1.42667"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.26181"
                        y3="-0.59569"
                        z3="1.5021"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.3630"
                        y3="2.49919"
                        z3="-0.49036"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.41355"
                        y3="1.77691"
                        z3="1.12454"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.73906"
                        y3="-2.39301"
                        z3="0.59022"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.68323"
                        y3="-1.69906"
                        z3="-1.03591"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.8192"
                        y3="0.70052"
                        z3="-1.41173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.60106"
                        y3="1.46992"
                        z3="-0.02514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.92863"
                        y3="-0.39707"
                        z3="1.47496"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.7970"
                        y3="-1.03709"
                        z3="0.0743"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.02894"
                        y3="2.31519"
                        z3="0.01606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.37901"
                        y3="2.53338"
                        z3="0.16421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7405"
                        y3="-2.42988"
                        z3="-0.12333"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.59817"
                        y3="1.4457"
                        z3="0.13671"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.78764"
                        y3="-1.02803"
                        z3="-0.00866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <formula concise="C12H15NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.2000999999999</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/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/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-13203.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=000216010.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000216010</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 10 3 9 25 4 5 15 6 16 7 17 18 8 19 20 8 21 22 23 24 10 11 12 13 26 14 27 14 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8278 1.7496 1.4926 1.4092 1.0191 1.5387 1.5452 1.1236 1.5259 1.1153 1.5342 1.1053 1.1086 1.5366 1.1085 1.1097 1.5349 1.1076 1.1067 1.1074 1.1063 1.4104 1.4173 1.3955 1.3917 1.0858 1.3965 1.0917 1.4011 1.09 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 3 3 9 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 9 25 25 4 5 15 5 15 15 3 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">102.4922 120.7269 114.2899 115.6647 108.8631 108.5219 110.5528 110.0648 109.8269 108.9954 107.4381 106.8342 109.292 111.8363 110.3969 110.8909 110.2712 110.5034 109.9661 109.9356 109.9405 106.1449 110.192 110.3672 110.9416 109.8845 109.5906 105.7744 111.4796 109.9279 109.6397 109.801 109.8809 105.9621 111.2913 109.8536 109.7175 109.882 109.9629 105.9961 122.3877 118.6965 118.7477 122.1144 117.0575 120.8155 119.8688 120.1649 119.9641 119.9891 120.2338 119.7771 120.8453 119.5448 119.6098 119.7293 120.12 120.1505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 10 10 4 4 9 9 9 25 25 25 3 3 25 25 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 11 11 2 2 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">4 4 4 10 10 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">3 6 16 9 12 4 5 15 4 5 15 10 11 10 11 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">47.9405 168.0974 -71.8609 -19.4475 161.8315 56.2241 176.014 -64.4994 -158.5887 -38.7987 80.6879 -23.3784 161.3954 -168.1166 16.6572 -66.746 176.3251 52.349 174.4262 57.4973 -66.4788 54.4226 -62.5062 173.5177 -175.4713 62.7814 -54.0724 -56.4346 -178.1819 64.9643 64.0713 -57.676 -174.5298 -174.0423 64.4173 -52.4909 -56.7498 -178.2901 64.8017 66.9486 -54.5917 -171.4999 56.3362 -65.6616 178.2367 178.4193 56.4215 -59.6802 -65.0779 172.9244 56.8226 55.506 -66.4169 177.4381 177.3329 55.41 -60.735 -66.8454 171.2317 55.0867 -56.0915 65.815 -177.8811 65.9796 -172.114 -55.81 -177.8524 -55.946 60.358 6.8188 -174.5075 -177.9573 0.7164 174.9532 -4.5047 -0.4493 -179.9072 178.0084 -1.9611 -0.7302 179.3003 0.2016 -179.873 179.6607 -0.4139 0.4665 -179.7106 -179.5638 0.2591 -0.2064 179.9708 179.8683 0.0455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 34791 LenC2= 6533 LenP2D= 21877.</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= 178 RedAO= T EigKep= 7.03D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 9 out of a maximum of 174</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="81">0.00216 0.00319 0.00508 0.00547 0.00697 0.01633 0.01807 0.01867 0.01948 0.01957 0.02016 0.02094 0.02110 0.02141 0.02146 0.02225 0.03692 0.03864 0.04071 0.04317 0.04618 0.04816 0.04891 0.05120 0.05467 0.05533 0.05890 0.06390 0.07444 0.08029 0.08040 0.08051 0.08113 0.08614 0.11035 0.12014 0.14222 0.14628 0.15638 0.15959 0.15996 0.16001 0.16051 0.16671 0.19257 0.20536 0.21017 0.22028 0.22964 0.24114 0.24654 0.25183 0.26699 0.27287 0.27935 0.28691 0.29023 0.30342 0.31248 0.32108 0.32588 0.32658 0.32768 0.32819 0.32859 0.32912 0.32961 0.33011 0.33103 0.34679 0.34831 0.35282 0.35387 0.39592 0.41235 0.42137 0.44413 0.44926 0.45288 0.46207 0.48411</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.61743658D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054060 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000426 0.00000426</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.59146 3.47611 2.77611 2.64769 1.92848 2.91950 2.92822 2.10611 2.91049 2.08844 2.92047 2.09640 2.09532 2.92677 2.09041 2.09507 2.92420 2.09603 2.09065 2.09578 2.09091 2.70009 2.69524 2.66876 2.65996 2.07523 2.66892 2.07169 2.67394 2.07067 2.06845 1.72376 2.19896 2.03037 2.03435 1.94294 1.90611 1.93888 1.91734 1.86716 1.89046 1.91560 1.88862 1.87098 1.94152 1.90905 1.93660 1.94226 1.90782 1.89635 1.92451 1.91994 1.87137 1.93468 1.91515 1.90352 1.92727 1.91338 1.86854 1.93613 1.91098 1.91702 1.90795 1.92546 1.86489 1.94038 1.90968 1.91287 1.90799 1.92576 1.86560 2.14483 2.08030 2.05793 2.12875 2.05510 2.09922 2.11927 2.07096 2.09293 2.11422 2.07567 2.09329 2.09791 2.08552 2.09975 2.07768 2.09676 2.10871 0.86089 2.98252 -1.21087 -0.37194 2.78590 0.73475 2.85489 -1.34418 -2.62613 -0.50598 1.57813 -0.15960 3.00002 -3.08146 0.07815 -1.07686 3.11673 0.97126 3.09274 1.00314 -1.14232 1.04439 -1.04522 3.09251 -3.13053 1.02281 -1.01407 -0.99494 -3.12480 1.12151 1.03883 -1.09103 -3.12790 -3.10027 1.04963 -0.99205 -0.99471 -3.12799 1.11351 1.13485 -0.99844 -3.04012 0.97934 -1.12790 3.11259 3.09950 0.99225 -1.05044 -1.12327 3.05267 1.00998 0.96747 -1.14170 3.10110 3.09368 0.98451 -1.05588 -1.13490 3.03912 0.99873 -0.95985 1.15031 -3.08599 1.14918 -3.02384 -0.97696 -3.08818 -0.97801 1.06887 0.03314 -3.12511 -3.12626 -0.00132 3.13594 -0.01259 0.01148 -3.13705 3.11260 -0.03279 -0.01303 3.12477 -0.00742 3.13515 3.14120 0.00058 0.01716 -3.13414 -3.12060 0.01129 -0.00695 -3.13877 3.13367 0.00185</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 -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 0.00000 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="182">0.00008 0.00014 -0.00013 -0.00007 -0.00003 -0.00012 0.00012 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00016 0.00008 -0.00007 -0.00005 0.00005 0.00003 0.00012 -0.00011 -0.00003 -0.00008 -0.00002 -0.00005 -0.00008 0.00001 0.00010 0.00005 0.00008 0.00000 -0.00005 -0.00004 0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00010 -0.00002 -0.00009 -0.00010 0.00000 0.00010 0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00045 0.00041 0.00039 -0.00043 -0.00042 -0.00066 -0.00074 -0.00073 -0.00144 -0.00152 -0.00152 0.00071 0.00075 0.00150 0.00154 -0.00003 0.00005 -0.00008 -0.00003 0.00004 -0.00009 0.00013 0.00020 0.00007 -0.00003 -0.00003 0.00005 -0.00001 -0.00001 0.00007 -0.00015 -0.00015 -0.00007 -0.00009 -0.00014 -0.00013 -0.00015 -0.00020 -0.00018 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00003 0.00000 -0.00004 0.00004 0.00008 0.00004 0.00009 0.00012 0.00008 0.00008 0.00012 0.00008 0.00004 0.00002 0.00003 0.00005 0.00002 0.00003 0.00008 0.00005 0.00007 -0.00005 -0.00005 -0.00009 -0.00009 0.00010 0.00020 0.00014 0.00023 0.00003 0.00006 0.00003 0.00006 -0.00013 0.00003 -0.00023 -0.00006 -0.00003 0.00003 -0.00005 0.00000 0.00008 0.00002 -0.00009 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">0.00007 0.00006 0.00006 0.00006 0.00004 0.00002 0.00000 -0.00001 -0.00008 0.00000 -0.00009 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00004 0.00007 -0.00006 -0.00005 0.00003 -0.00003 0.00005 0.00003 -0.00003 -0.00009 0.00000 0.00000 0.00006 0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00006 -0.00004 -0.00002 -0.00005 -0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00018 0.00023 0.00019 -0.00024 -0.00018 -0.00005 -0.00004 -0.00015 -0.00039 -0.00037 -0.00048 0.00001 0.00012 0.00034 0.00045 -0.00006 -0.00009 -0.00011 -0.00002 -0.00005 -0.00006 -0.00001 -0.00004 -0.00005 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 0.00005 0.00004 0.00002 0.00017 0.00019 0.00022 0.00015 0.00017 0.00020 0.00020 0.00022 0.00025 0.00008 0.00002 0.00009 0.00006 0.00000 0.00007 0.00012 0.00006 0.00013 -0.00012 -0.00017 -0.00012 -0.00016 -0.00022 -0.00017 -0.00018 -0.00024 -0.00019 -0.00004 0.00000 -0.00002 0.00000 0.00005 0.00003 -0.00005 0.00000 -0.00002 0.00018 0.00011 0.00006 0.00000 -0.00005 -0.00010 0.00006 0.00001 -0.00021 -0.00007 -0.00014 -0.00001 0.00003 -0.00009 0.00008 -0.00004 0.00023 0.00014 0.00010 0.00000 -0.00018 -0.00008 -0.00006 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">0.00015 0.00019 -0.00006 -0.00001 0.00001 -0.00010 0.00012 0.00004 -0.00006 0.00000 -0.00008 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00006 -0.00006 -0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00020 0.00001 -0.00011 -0.00009 0.00005 -0.00002 0.00013 -0.00006 0.00004 -0.00014 -0.00008 -0.00002 -0.00011 0.00006 0.00012 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00007 -0.00003 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00016 -0.00006 -0.00011 -0.00016 -0.00001 0.00017 -0.00001 0.00004 -0.00003 -0.00008 0.00007 0.00001 0.00006 -0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00063 0.00064 0.00058 -0.00066 -0.00060 -0.00072 -0.00078 -0.00088 -0.00183 -0.00189 -0.00199 0.00072 0.00088 0.00184 0.00199 -0.00009 -0.00005 -0.00019 -0.00005 -0.00001 -0.00015 0.00012 0.00016 0.00002 -0.00004 -0.00005 0.00001 -0.00003 -0.00005 0.00002 -0.00010 -0.00011 -0.00005 0.00008 0.00005 0.00009 0.00001 -0.00003 0.00002 0.00022 0.00018 0.00023 0.00007 0.00005 0.00008 0.00007 0.00005 0.00008 0.00009 0.00006 0.00009 -0.00007 -0.00010 -0.00009 -0.00007 -0.00010 -0.00009 -0.00010 -0.00012 -0.00011 0.00000 0.00002 0.00001 0.00005 0.00007 0.00006 0.00003 0.00005 0.00004 0.00013 0.00006 -0.00002 -0.00009 0.00005 0.00010 0.00020 0.00024 -0.00018 -0.00001 -0.00011 0.00005 -0.00010 -0.00006 -0.00015 -0.00010 0.00021 0.00017 0.00004 0.00000 -0.00010 -0.00006 -0.00015 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.59161 3.47630 2.77605 2.64769 1.92849 2.91940 2.92834 2.10615 2.91043 2.08844 2.92039 2.09642 2.09531 2.92676 2.09041 2.09508 2.92422 2.09603 2.09066 2.09578 2.09091 2.70001 2.69530 2.66870 2.65993 2.07522 2.66893 2.07166 2.67392 2.07067 2.06843 1.72356 2.19897 2.03026 2.03425 1.94299 1.90608 1.93901 1.91728 1.86720 1.89033 1.91552 1.88860 1.87088 1.94158 1.90917 1.93662 1.94225 1.90781 1.89631 1.92453 1.92001 1.87134 1.93472 1.91511 1.90353 1.92729 1.91336 1.86851 1.93614 1.91101 1.91698 1.90794 1.92548 1.86487 1.94033 1.90970 1.91288 1.90802 1.92577 1.86557 2.14499 2.08024 2.05782 2.12859 2.05509 2.09938 2.11926 2.07100 2.09290 2.11414 2.07574 2.09330 2.09797 2.08547 2.09974 2.07764 2.09678 2.10872 0.86152 2.98315 -1.21028 -0.37261 2.78531 0.73403 2.85411 -1.34506 -2.62796 -0.50788 1.57613 -0.15887 3.00090 -3.07963 0.08015 -1.07695 3.11668 0.97107 3.09269 1.00313 -1.14248 1.04451 -1.04505 3.09253 -3.13057 1.02275 -1.01406 -0.99498 -3.12485 1.12153 1.03873 -1.09114 -3.12795 -3.10019 1.04968 -0.99196 -0.99470 -3.12802 1.11353 1.13507 -0.99826 -3.03989 0.97942 -1.12786 3.11267 3.09957 0.99230 -1.05037 -1.12318 3.05273 1.01007 0.96740 -1.14179 3.10101 3.09361 0.98441 -1.05597 -1.13500 3.03900 0.99861 -0.95985 1.15033 -3.08598 1.14923 -3.02377 -0.97689 -3.08815 -0.97796 1.06891 0.03327 -3.12505 -3.12628 -0.00141 3.13599 -0.01249 0.01167 -3.13681 3.11242 -0.03281 -0.01314 3.12482 -0.00752 3.13509 3.14105 0.00048 0.01736 -3.13397 -3.12056 0.01129 -0.00705 -3.13883 3.13352 0.00174</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">0.000038 0.000008 0.004619 0.000541</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.025447e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 10 3 9 25 4 5 15 6 16 7 17 18 8 19 20 8 21 22 23 24 10 11 12 13 26 14 27 14 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9005 1.8395 1.4691 1.4011 1.0205 1.5449 1.5495 1.1145 1.5402 1.1052 1.5454 1.1094 1.1088 1.5488 1.1062 1.1087 1.5474 1.1092 1.1063 1.109 1.1065 1.4288 1.4263 1.4122 1.4076 1.0982 1.4123 1.0963 1.415 1.0958 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">4 3 3 9 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 2 2 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 9 25 25 4 5 15 5 15 15 3 6 16 6 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">98.764 125.9911 116.3315 116.5595 111.3223 109.212 111.0898 109.8555 106.9804 108.3156 109.7558 108.2099 107.1995 111.2408 109.3804 110.959 111.2832 109.3099 108.6528 110.2662 110.0044 107.2216 110.849 109.7299 109.0636 110.4242 109.6285 107.0592 110.932 109.4909 109.8372 109.3175 110.3209 106.8503 111.1754 109.4168 109.5993 109.3198 110.3379 106.8908 122.8897 119.1921 117.9105 121.9685 117.7485 120.2764 121.4252 118.6573 119.9163 121.1358 118.9272 119.9366 120.2016 119.4916 120.3068 119.0422 120.1353 120.8202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 10 10 4 4 9 9 9 25 25 25 3 3 25 25 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 11 11 2 2 10 10 1 1 9 9 9 9 26 26 10 10 27 27 11 11 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 10 10 3 3 3 3 3 3 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">3 6 16 9 12 4 5 15 4 5 15 10 11 10 11 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 1 12 1 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">49.3255 170.8856 -69.3775 -21.3109 159.6206 42.098 163.5733 -77.0159 -150.466 -28.9908 90.4201 -9.1442 171.8886 -176.5549 4.4779 -61.6994 178.5752 55.6492 177.201 57.4757 -65.4503 59.8389 -59.8865 177.1876 -179.366 58.6024 -58.1019 -57.0061 -179.0377 64.2579 59.5203 -62.5113 -179.2157 -177.6323 60.1394 -56.8404 -56.9926 -179.2209 63.7994 65.0221 -57.2062 -174.186 56.1123 -64.6241 178.3383 177.588 56.8517 -60.1859 -64.3585 174.9051 57.8675 55.4321 -65.4144 177.6798 177.2547 56.4082 -60.4976 -65.0248 174.1287 57.2229 -54.9955 65.9079 -176.8143 65.8433 -173.2532 -55.9754 -176.9395 -56.0361 61.2417 1.899 -179.0556 -179.1213 -0.0759 179.6761 -0.7213 0.6575 -179.7399 178.3387 -1.8789 -0.7463 179.0361 -0.4249 179.6307 179.9775 0.0331 0.9831 -179.5729 -178.7972 0.6468 -0.398 -179.8381 179.5459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.006362"
                                 y3="-1.788287"
                                 z3="-0.201166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.022473"
                                 y3="1.304904"
                                 z3="0.149271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.226992"
                                 y3="0.632535"
                                 z3="-0.313894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.354503"
                                 y3="-0.725459"
                                 z3="0.398314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.430558"
                                 y3="1.533498"
                                 z3="0.043149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.658254"
                                 y3="-1.433417"
                                 z3="0.041254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.745985"
                                 y3="0.829451"
                                 z3="-0.314058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.858897"
                                 y3="-0.535656"
                                 z3="0.378493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.272102"
                                 y3="0.665187"
                                 z3="0.027108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.397682"
                                 y3="-0.736823"
                                 z3="-0.060811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.448934"
                                 y3="1.45208"
                                 z3="0.094494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.654614"
                                 y3="-1.343022"
                                 z3="-0.066415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.696581"
                                 y3="0.835538"
                                 z3="0.082561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.80815"
                                 y3="-0.558701"
                                 z3="0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.202839"
                                 y3="0.478503"
                                 z3="-1.42667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.261808"
                                 y3="-0.595689"
                                 z3="1.502104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.362998"
                                 y3="2.499186"
                                 z3="-0.490362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.41355"
                                 y3="1.776907"
                                 z3="1.124541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.739056"
                                 y3="-2.393012"
                                 z3="0.590216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.683227"
                                 y3="-1.699055"
                                 z3="-1.03591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.819203"
                                 y3="0.700518"
                                 z3="-1.411734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.601058"
                                 y3="1.469918"
                                 z3="-0.025138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.92863"
                                 y3="-0.39707"
                                 z3="1.474964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.796995"
                                 y3="-1.037088"
                                 z3="0.074295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.028942"
                                 y3="2.315193"
                                 z3="0.016062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.379006"
                                 y3="2.533377"
                                 z3="0.164214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.740502"
                                 y3="-2.429883"
                                 z3="-0.123333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.598166"
                                 y3="1.4457"
                                 z3="0.136712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.787641"
                                 y3="-1.028033"
                                 z3="-0.00866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.2000999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.113020 0.000000 2.719237 1.492570 0.000000 1.827822 2.465859 1.538716 0.000000 4.127048 2.465944 1.545246 2.527236 0.000000 2.699051 3.833584 2.538267 1.525930 2.975640 0.000000 4.576615 3.826487 2.526678 2.940137 1.534154 2.535740 0.000000 4.104305 4.301771 2.961586 2.511654 2.536534 1.536635 1.534892 0.000000 2.770152 1.409161 2.522463 2.995120 3.803145 4.455562 5.032353 5.281349 0.000000 1.749585 2.470624 2.971213 2.790241 4.452032 4.116586 5.382811 5.278738 1.410366 0.000000 4.068606 2.431537 3.788254 4.393190 4.880441 5.866200 6.239519 6.619704 1.417277 2.433217 0.000000 2.688802 3.739813 4.362446 4.082937 5.843402 5.314728 6.763774 6.578420 2.439875 1.395488 2.807275 0.000000 4.536813 3.704568 4.943679 5.296212 6.166890 6.747873 7.453129 7.684595 2.431089 2.788873 1.391722 2.419507 0.000000 4.000758 4.222152 5.183668 5.180657 6.580320 6.525426 7.687050 7.676404 2.816054 2.417813 2.428905 1.396515 1.401113 0.000000 2.846465 2.160537 1.123646 2.191596 2.186476 2.815754 2.797975 3.367755 2.876396 3.178883 4.073971 4.477521 5.139024 5.312442 0.000000 2.435503 2.663041 2.192623 1.115251 2.833366 2.187677 3.391254 2.830367 3.191570 3.087962 4.465908 4.284521 5.352489 5.287841 3.120109 0.000000 4.907130 2.743340 2.192267 3.493586 1.105329 3.979341 2.175259 3.493263 4.104300 4.979858 4.959151 6.333934 6.309870 6.904671 2.511135 3.841978 0.000000 4.508224 2.666111 2.187831 2.812618 1.108578 3.396994 2.177756 2.827289 4.003038 4.716926 4.980990 6.069483 6.269418 6.740070 3.108111 2.664259 1.769789 0.000000 2.920496 4.636276 3.501098 2.175901 3.976422 1.108472 3.495123 2.179138 5.075338 4.503265 6.476551 5.534015 7.217941 6.824852 3.830586 2.498834 5.024208 4.216596 0.000000 2.817561 4.212984 2.842224 2.184123 3.417252 1.109716 2.836171 2.176289 4.729088 4.304710 6.127523 5.436840 6.955364 6.671739 2.661954 3.111168 4.245633 4.101535 1.768892 0.000000 4.721713 4.190524 2.815925 3.374082 2.176896 2.830663 1.107645 2.175917 5.290832 5.577350 6.490232 6.920711 7.664082 7.858497 2.625809 4.087894 2.490917 3.093083 3.839850 2.681350 0.000000 5.645813 4.629761 3.488397 3.941968 2.172504 3.494031 1.106717 2.176246 5.928265 6.391859 7.051030 7.781973 8.322551 8.650475 3.807242 4.213050 2.506938 2.490220 4.332198 3.839548 1.768028 0.000000 4.497673 4.501710 3.399845 2.809474 2.832209 2.177934 2.176767 1.107392 5.502026 5.553705 6.782210 6.827135 7.848691 7.877724 4.076278 2.674346 3.834320 2.672908 2.486292 3.090418 3.090259 2.487591 0.000000 4.869540 5.358901 3.960209 3.471722 3.494125 2.175404 2.177018 1.106345 6.303484 6.203421 7.661583 7.459214 8.697565 8.618750 4.179458 3.838101 4.329944 3.834370 2.517899 2.477654 2.486691 2.516616 1.767924 0.000000 4.109288 1.019054 2.125460 3.362380 2.580876 4.612346 4.070194 4.834665 2.065935 3.345768 2.570501 4.503720 3.955424 4.747834 2.640491 3.513914 2.451876 2.735735 5.491690 4.957489 4.410669 4.706707 5.014693 5.876295 0.000000 4.943655 2.657558 4.104267 4.961240 4.913891 6.412844 6.375549 6.955308 2.175814 3.421672 1.085796 3.893022 2.150658 3.410318 4.425272 4.983626 4.787091 4.946015 7.116554 6.706712 6.652877 7.063150 7.077560 8.015691 2.364816 0.000000 2.809488 4.627162 5.015548 4.466122 6.517359 5.492413 7.261828 6.884184 3.429036 2.161834 3.898987 1.091734 3.408732 2.157888 5.070240 4.693059 7.104656 6.768938 5.525945 5.548310 7.381674 8.313639 7.152916 7.667646 5.466968 4.984708 0.000000 5.626500 4.577876 5.898877 6.341659 7.029895 7.807308 8.379010 8.689427 3.418174 3.878855 2.149656 3.405235 1.089993 2.158786 6.085334 6.353807 7.068300 7.088700 8.293142 8.017681 8.590988 9.200680 8.825699 9.717880 4.652782 2.471532 4.305657 0.000000 4.845170 5.307953 6.247116 6.163044 7.659407 7.457089 8.738781 8.669195 3.902216 3.402844 3.410447 2.156933 2.161395 1.086165 6.337685 6.250213 7.987800 7.810825 7.672874 7.570956 8.890122 9.715333 8.864121 9.584999 5.815753 4.302912 2.483770 2.485234 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5222316 0.4009729 0.3252726</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.91470 -9.90282 -9.90139 -9.89929 -9.89805 -9.89125 -9.88980 -9.88833 -9.88312 -7.67623 -5.69921 -5.69382 -5.68518 -0.85969 -0.77436 -0.76900 -0.72648 -0.68661 -0.67843 -0.65228 -0.60704 -0.56762 -0.56285 -0.54165 -0.51033 -0.49917 -0.47108 -0.45388 -0.42279 -0.41440 -0.40364 -0.39870 -0.39447 -0.38049 -0.36299 -0.35645 -0.34059 -0.33969 -0.33194 -0.31751 -0.31160 -0.30895 -0.29093 -0.28463 -0.27468 -0.26459 -0.25200 -0.24025 -0.18529 -0.15377</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.02279 -0.01133 0.02934 0.05499 0.06936 0.08982 0.09186 0.10421 0.10977 0.11835 0.12301 0.13559 0.14205 0.14423 0.14725 0.15411 0.16705 0.17112 0.17478 0.17768 0.18444 0.19443 0.19921 0.21161 0.21483 0.22162 0.23100 0.24238 0.24913 0.27144 0.27874 0.28160 0.28673 0.29671 0.30142 0.31272 0.31889 0.32666 0.33275 0.34348 0.35285 0.35767 0.36887 0.37170 0.38034 0.38743 0.39251 0.40277 0.41821 0.42429 0.42812 0.43832 0.44818 0.45091 0.45431 0.46414 0.48829 0.49023 0.49951 0.51284 0.52433 0.53204 0.57517 0.60485 0.61832 0.62153 0.62477 0.65454 0.66134 0.69524 0.70616 0.71576 0.75509 0.79392 0.82516 0.83642 0.86816 0.89696 0.91867 0.93594 0.94328 0.94804 0.96520 0.99553 0.99927 1.01101 1.04233 1.07757 1.08414 1.10386 1.11530 1.13174 1.15065 1.15834 1.16652 1.17364 1.20261 1.21915 1.24169 1.31067 1.35978 1.40406 1.44329 1.49308 1.58231 5.15344 5.18533 5.34564 7.55857 22.31149 22.47541 22.56371 22.58279 22.58635 22.59564 22.65648 22.67199 22.67769 22.68951 22.69610 22.80903 31.56345 191.83732</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-88.07134 -14.00517 -9.94398 -9.93702 -9.93003 -9.91470 -9.90282 -9.90139 -9.89929 -9.89805 -9.89125 -9.88980 -9.88833 -9.88312 -7.67623 -5.69921 -5.69382 -5.68518 -0.85969 -0.77436 -0.76900 -0.72648 -0.68661 -0.67843 -0.65228 -0.60704 -0.56762 -0.56285 -0.54165 -0.51033 -0.49917 -0.47108 -0.45388 -0.42279 -0.41440 -0.40364 -0.39870 -0.39447 -0.38049 -0.36299 -0.35645 -0.34059 -0.33969 -0.33194 -0.31751 -0.31160 -0.30895 -0.29093 -0.28463 -0.27468 -0.26459 -0.25200 -0.24025 -0.18529 -0.15377 -0.02279 -0.01133 0.02934 0.05499 0.06936 0.08982 0.09186 0.10421 0.10977 0.11835 0.12301 0.13559 0.14205 0.14423 0.14725 0.15411 0.16705 0.17112 0.17478 0.17768 0.18444 0.19443 0.19921 0.21161 0.21483 0.22162 0.23100 0.24238 0.24913 0.27144 0.27874 0.28160 0.28673 0.29671 0.30142 0.31272 0.31889 0.32666 0.33275 0.34348 0.35285 0.35767 0.36887 0.37170 0.38034 0.38743 0.39251 0.40277 0.41821 0.42429 0.42812 0.43832 0.44818 0.45091 0.45431 0.46414 0.48829 0.49023 0.49951 0.51284 0.52433 0.53204 0.57517 0.60485 0.61832 0.62153 0.62477 0.65454 0.66134 0.69524 0.70616 0.71576 0.75509 0.79392 0.82516 0.83642 0.86816 0.89696 0.91867 0.93594 0.94328 0.94804 0.96520 0.99553 0.99927 1.01101 1.04233 1.07757 1.08414 1.10386 1.11530 1.13174 1.15065 1.15834 1.16652 1.17364 1.20261 1.21915 1.24169 1.31067 1.35978 1.40406 1.44329 1.49308 1.58231 5.15344 5.18533 5.34564 7.55857 22.31149 22.47541 22.56371 22.58279 22.58635 22.59564 22.65648 22.67199 22.67769 22.68951 22.69610 22.80903 31.56345 191.83732</array>
                     <matrix cols="178"
                             dataType="xsd:double"
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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">12  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">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">0.74100 1.22740 0.97731 1.00732 1.06973 0.85975 1.79028 1.79905 1.80880 0.21165 0.21084 0.20933 0.60308 0.70911 0.83280 0.26572 0.57520 0.85113 1.15917 0.83108 0.81572 0.79959 0.93527 0.95462 1.20647 0.11955 0.15460 0.47939 1.17438 0.81411 0.72853 0.54561 0.80476 0.86334 0.90914 0.00336 -0.01496 0.16842 1.17433 0.81403 0.71382 0.73366 0.84477 0.85937 0.91814 0.08762 0.08898 0.33863 1.17427 0.81418 0.72221 0.64135 0.86233 0.88783 0.91866 0.09716 0.15831 0.19611 1.17426 0.81422 0.72080 0.62871 0.84829 0.89989 0.92235 0.03368 0.15169 0.18602 1.17428 0.81425 0.72300 0.61723 0.88283 0.87660 0.90585 0.13252 0.09253 0.18015 1.17428 0.81425 0.72294 0.61874 0.89030 0.86792 0.90563 0.14386 0.07584 0.18818 1.17434 0.81399 0.76481 0.25933 0.86694 0.91438 0.81055 -0.09196 -0.22584 0.17438 1.17422 0.81399 0.73702 0.62697 0.90373 0.89992 0.85433 0.04077 -0.00242 0.27615 1.17429 0.81411 0.74625 0.52934 0.91426 0.92569 0.80886 0.05953 0.19275 0.27113 1.17434 0.81406 0.75055 0.53399 0.91179 0.94379 0.77766 -0.01750 0.18599 0.23459 1.17438 0.81415 0.75511 0.49978 0.93126 0.92549 0.76738 0.08421 0.01580 0.24882 1.17435 0.81418 0.75110 0.50693 0.93169 0.91543 0.78637 0.12768 -0.00206 0.25494 0.50975 0.23093 0.50710 0.17991 0.51539 0.28797 0.51085 0.27076 0.51227 0.26531 0.51009 0.27067 0.51374 0.28659 0.51496 0.27804 0.51382 0.28427 0.51481 0.27920 0.50374 0.22125 0.52072 0.25604 0.51701 0.24132 0.51948 0.25689 0.52028 0.25024</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6720 2.1395 -0.1408</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4259</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.3077 -86.4904 -94.7697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0105 -0.1928 -1.0658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8816 1.6988 -6.5805 -0.0105 -0.1928 -1.0658</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.9856 51.4958 -0.0375 16.0466 5.7039 0.9393 -6.3358 10.3115 -0.8764 2.2924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3349.2467 -910.7999 -169.3883 3.3655 11.7752 1.7123 -6.6329 4.4241 -8.2777 -697.6128 -654.8544 -198.7314 6.6113 0.8178 -0.2992</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.016013"
                                 y3="-1.914287"
                                 z3="-0.306179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.024614"
                                 y3="1.265811"
                                 z3="-0.095091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.252986"
                                 y3="0.608468"
                                 z3="-0.401284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.364256"
                                 y3="-0.760342"
                                 z3="0.306383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.418688"
                                 y3="1.527293"
                                 z3="0.043683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.718799"
                                 y3="-1.431904"
                                 z3="0.012582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.789276"
                                 y3="0.873202"
                                 z3="-0.242769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.892378"
                                 y3="-0.513906"
                                 z3="0.435318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.279062"
                                 y3="0.643876"
                                 z3="-0.04377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.445138"
                                 y3="-0.774005"
                                 z3="-0.103598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.448894"
                                 y3="1.44779"
                                 z3="0.095644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.735142"
                                 y3="-1.343644"
                                 z3="-0.027163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.731786"
                                 y3="0.87203"
                                 z3="0.158939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.885397"
                                 y3="-0.53307"
                                 z3="0.093491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.354408"
                                 y3="0.418722"
                                 z3="-1.494827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.218024"
                                 y3="-0.624204"
                                 z3="1.393327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.339954"
                                 y3="2.500705"
                                 z3="-0.482593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.315116"
                                 y3="1.731351"
                                 z3="1.128607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.777363"
                                 y3="-2.401652"
                                 z3="0.541576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.787714"
                                 y3="-1.64865"
                                 z3="-1.072502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.922309"
                                 y3="0.757108"
                                 z3="-1.337798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.602314"
                                 y3="1.535021"
                                 z3="0.110673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.881736"
                                 y3="-0.385533"
                                 z3="1.536851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.853485"
                                 y3="-0.997601"
                                 z3="0.177302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.021096"
                                 y3="2.286304"
                                 z3="-0.099455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.335072"
                                 y3="2.538821"
                                 z3="0.147242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.835716"
                                 y3="-2.434839"
                                 z3="-0.059227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.609521"
                                 y3="1.520113"
                                 z3="0.260125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.877959"
                                 y3="-0.991677"
                                 z3="0.14441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.2000999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.187108 0.000000 2.825543 1.469053 0.000000 1.900516 2.489064 1.544932 0.000000 4.230206 2.461169 1.549547 2.532610 0.000000 2.795263 3.849100 2.546175 1.540162 2.974540 0.000000 4.717451 3.836887 2.554990 2.975022 1.545445 2.554338 0.000000 4.217394 4.334922 2.987644 2.543375 2.547869 1.548779 1.547418 0.000000 2.865021 1.401099 2.557409 3.013564 3.802819 4.504989 5.077425 5.321070 0.000000 1.839478 2.485722 3.046264 2.839184 4.499647 4.217191 5.489240 5.370956 1.428827 0.000000 4.169404 2.438572 3.828226 4.411391 4.868509 5.916467 6.273710 6.646455 1.426261 2.446139 0.000000 2.792337 3.763088 4.455993 4.154101 5.899938 5.454799 6.894122 6.695250 2.463874 1.412246 2.808758 0.000000 4.667640 3.736672 5.023074 5.353132 6.186355 6.851246 7.531782 7.754037 2.471639 2.829684 1.407593 2.436625 0.000000 4.127908 4.263471 5.286861 5.258881 6.632425 6.665572 7.809691 7.785307 2.863044 2.460031 2.446906 1.412329 1.414986 0.000000 2.955312 2.139748 1.114507 2.152823 2.174542 2.749302 2.775389 3.322130 3.015200 3.345979 4.248963 4.688751 5.367476 5.557357 0.000000 2.464849 2.707711 2.177460 1.105154 2.809284 2.193436 3.395640 2.842906 3.147811 3.058703 4.407202 4.261797 5.316301 5.267142 3.073716 0.000000 5.007380 2.695608 2.183729 3.494124 1.109367 3.981726 2.192445 3.512900 4.091169 5.019392 4.937211 6.383027 6.319032 6.949148 2.516063 3.813511 0.000000 4.558886 2.681138 2.174753 2.790828 1.108795 3.378558 2.188661 2.830120 3.933852 4.683445 4.882952 6.024658 6.184150 6.681724 3.086804 2.611959 1.785633 0.000000 2.959588 4.659045 3.503360 2.178551 3.976576 1.106198 3.516225 2.195025 5.106119 4.571105 6.506214 5.641857 7.296055 6.934316 3.758490 2.513232 5.027261 4.199999 0.000000 2.918681 4.166366 2.810784 2.171784 3.386542 1.108663 2.837485 2.186653 4.780443 4.429539 6.194721 5.629183 7.097475 6.865455 2.550834 3.097374 4.214930 4.061112 1.781113 0.000000 4.869391 4.169088 2.832743 3.398473 2.182327 2.839672 1.109173 2.181814 5.361118 5.716384 6.566888 7.102997 7.799910 8.041978 2.594855 4.084143 2.505066 3.100866 3.849768 2.673081 0.000000 5.779310 4.639318 3.512634 3.973916 2.184667 3.515664 1.106325 2.192602 5.950511 6.476820 7.051763 7.883144 8.360568 8.736048 3.791127 4.214365 2.530372 2.511176 4.360449 3.850771 1.779221 0.000000 4.574527 4.544199 3.413903 2.827055 2.833543 2.184197 2.181746 1.109039 5.494714 5.587269 6.746483 6.866381 7.838739 7.901482 4.028062 2.678231 3.845207 2.664988 2.504985 3.098560 3.093685 2.498348 0.000000 4.978562 5.384523 3.984697 3.499668 3.510155 2.184637 2.192922 1.106463 6.352280 6.308848 7.701386 7.599264 8.786509 8.751621 4.128623 3.851586 4.357918 3.846489 2.532655 2.500657 2.498324 2.545918 1.779690 0.000000 4.205677 1.020508 2.128267 3.371343 2.559127 4.620027 4.066488 4.841739 2.069577 3.375412 2.575922 4.532967 3.979467 4.787371 2.706832 3.497839 2.401524 2.697034 5.497201 4.931541 4.407082 4.688763 5.004828 5.884061 0.000000 5.041209 2.649056 4.111120 4.959317 4.861290 6.428561 6.358776 6.941416 2.177719 3.439436 1.098165 3.906918 2.174658 3.441353 4.561082 4.917515 4.717416 4.820719 7.120446 6.727973 6.673429 7.009727 7.009391 8.011400 2.340750 0.000000 2.877965 4.647407 5.108445 4.536229 6.581629 5.644791 7.407249 7.014400 3.449912 2.166574 3.904923 1.096289 3.433063 2.177585 5.268861 4.671308 7.164244 6.730465 5.645238 5.767823 7.582491 8.432849 7.202172 7.825945 5.496626 5.003056 0.000000 5.763342 4.605673 5.969720 6.394421 7.031545 7.904426 8.438672 8.743581 3.457181 3.925378 2.168085 3.434667 1.095750 2.183502 6.313586 6.312094 7.057506 6.982083 8.368124 8.156963 8.713647 9.213059 8.795622 9.792560 4.665832 2.494720 4.346265 0.000000 4.969181 5.358039 6.359775 6.248600 7.719872 7.610644 8.874043 8.788157 3.957588 3.448644 3.442925 2.178298 2.187996 1.094574 6.596873 6.233446 8.042894 7.753958 7.794211 7.789418 9.093949 9.811265 8.890363 9.731502 5.864619 4.350942 2.508972 2.528742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4558615 0.3906573 0.3160962</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= 175 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 34791 LenC2= 6517 LenP2D= 21727.</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= 178 RedAO= T EigKep= 7.37D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-918.005746076826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.073186251496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067440174670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.275650322578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202464071083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.277109074689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001458752111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.296092990427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018983915738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.296693088630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000600098203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.296723486381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030397752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.296732738843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009252462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.296733713461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000974618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297093840890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000360127429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094348974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094281586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094388883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094391098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094391724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094391763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.297094391766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-918.297094392</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.149943429678e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.147410873307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.317556132140e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.05123557e+00 8.41728491e-01 -5.54048106e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010332080 -0.044252185 -0.007728410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008511483 -0.009669128 -0.009927049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003346260 0.016504358 0.007621983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005228776 0.008126093 0.003236766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024382 0.001095256 -0.000003903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008580202 -0.006516092 0.000933050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007809441 0.005332903 -0.001333786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007262336 -0.003356429 0.001156904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747414 0.017566563 0.006740756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008653729 0.011118179 0.001706799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205186 -0.003539245 0.000013273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007677062 -0.004636815 -0.001170940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012382269 0.005900977 -0.000249679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009316178 -0.003633855 -0.000492481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108744 -0.002603967 0.006706471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001286617 0.001981820 -0.007304434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001596114 0.001713138 -0.002303568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815642 -0.002217257 0.000324813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001520983 0.000921943 0.000331199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233965 0.002410716 0.000132584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000939153 -0.001061506 -0.001069920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268635 0.000326847 0.000138952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001125680 0.001041970 0.001100303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000275624 -0.000461585 -0.000414175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687122 0.003587311 0.000717069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105317 0.007419594 0.000700458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281769 -0.002803441 0.000136873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003349993 0.002488065 0.000201027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005335091 -0.002784230 0.000099066</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044252185</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007086590</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">-918.306947064784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954438542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007373759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954439026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954462418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954466095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954466791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954466802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306954466826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-918.306954467</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">9.144327710890e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.120146824700e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304251685273e+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=129889722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115796 IEndB=      115796 NGot=   939524096 MDV=   812501955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501955 LenY=   812469830</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="178">-88.075112 -14.008080 -9.945670 -9.943622 -9.933591 -9.921060 -9.907255 -9.903854 -9.903264 -9.901808 -9.894910 -9.893491 -9.893161 -9.886696 -7.676539 -5.699616 -5.695173 -5.685595 -0.858879 -0.769930 -0.757328 -0.714247 -0.685958 -0.673182 -0.648515 -0.605482 -0.567609 -0.561278 -0.538896 -0.513006 -0.499183 -0.470339 -0.454623 -0.420298 -0.413743 -0.404579 -0.396628 -0.391154 -0.377647 -0.358363 -0.357783 -0.339874 -0.338369 -0.329218 -0.318175 -0.312777 -0.308105 -0.292706 -0.285850 -0.276113 -0.263782 -0.252539 -0.235209 -0.183978 -0.154853 -0.024843 -0.012913 0.009380 0.036224 0.063675 0.089511 0.091846 0.104451 0.108978 0.113847 0.119409 0.128931 0.135930 0.138939 0.145353 0.151343 0.163567 0.168134 0.174600 0.178679 0.183072 0.190037 0.198235 0.206336 0.214565 0.218055 0.229256 0.239206 0.248047 0.262891 0.273330 0.281417 0.283052 0.297774 0.300341 0.309229 0.316052 0.323288 0.330588 0.344114 0.348626 0.361081 0.366339 0.368142 0.376136 0.381614 0.386013 0.396628 0.415285 0.421448 0.423840 0.431228 0.442816 0.444815 0.448344 0.458088 0.479459 0.486243 0.494119 0.509101 0.519818 0.528698 0.562424 0.592245 0.612315 0.621110 0.629733 0.632059 0.661580 0.693532 0.706076 0.716469 0.742916 0.780232 0.820470 0.836897 0.855964 0.896057 0.920175 0.928837 0.938178 0.944503 0.958576 0.988323 1.001746 1.011693 1.043049 1.067418 1.088674 1.100334 1.104651 1.120730 1.151750 1.159287 1.167755 1.173199 1.190827 1.208330 1.237423 1.300901 1.330543 1.394385 1.434139 1.487657 1.586744 5.148101 5.176864 5.313847 7.523064 22.302002 22.469407 22.559935 22.579418 22.583001 22.590077 22.648949 22.663092 22.670276 22.677191 22.685668 22.789595 31.562783 191.787204</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1627.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T03:08:33.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.250500 -0.455445 0.003297 -0.573345 -0.472406 -0.379903 -0.399239 -0.401944 0.539077 -0.324682 -0.436239 -0.309279 -0.216379 -0.260617 0.259321 0.312987 0.196637 0.218384 0.222422 0.219237 0.199675 0.206999 0.201909 0.205990 0.275009 0.223240 0.241671 0.223637 0.229485</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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                               size="178">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">0.74105 1.22733 0.97819 1.00716 1.07340 0.88055 1.78910 1.79716 1.80907 0.21219 0.21148 0.20965 0.58217 0.67905 0.83111 0.31021 0.58888 0.88136 1.15906 0.83122 0.80599 0.77463 0.94364 0.96008 1.22339 0.12253 0.17870 0.48704 1.17436 0.81414 0.73022 0.52256 0.79837 0.86369 0.92392 -0.01036 -0.03650 0.16173 1.17441 0.81405 0.71352 0.74546 0.82975 0.84218 0.91271 0.09923 0.09744 0.31769 1.17429 0.81419 0.72250 0.64344 0.85977 0.88463 0.91555 0.09917 0.15790 0.19712 1.17428 0.81422 0.72140 0.63601 0.84031 0.89966 0.92189 0.03030 0.15204 0.18330 1.17429 0.81426 0.72286 0.62473 0.87568 0.87360 0.90679 0.12376 0.09648 0.17998 1.17430 0.81426 0.72307 0.62499 0.88941 0.86160 0.90286 0.14483 0.07556 0.18666 1.17437 0.81404 0.76483 0.27863 0.86061 0.91202 0.80486 -0.06695 -0.26852 0.17620 1.17434 0.81403 0.73203 0.66367 0.87608 0.87173 0.84625 0.05791 -0.00756 0.27695 1.17432 0.81414 0.74464 0.53729 0.90489 0.91428 0.81405 0.06417 0.17936 0.27676 1.17438 0.81408 0.75165 0.54530 0.90274 0.94026 0.77029 -0.02740 0.18104 0.24012 1.17441 0.81418 0.75519 0.51328 0.92225 0.92037 0.76246 0.07701 0.02422 0.25020 1.17437 0.81422 0.75005 0.51830 0.92281 0.90613 0.78808 0.13118 0.00085 0.26113 0.51398 0.24334 0.51149 0.19687 0.51357 0.29041 0.51116 0.27361 0.51261 0.26727 0.51070 0.27505 0.51289 0.28800 0.51449 0.27892 0.51308 0.28591 0.51425 0.28085 0.50020 0.21525 0.51584 0.27262 0.51506 0.25040 0.51647 0.26234 0.51601 0.25886</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.190893 -0.486295 0.057864 -0.546424 -0.468561 -0.373409 -0.392432 -0.397537 0.549915 -0.305430 -0.423906 -0.292477 -0.213573 -0.267126 0.242675 0.291633 0.196017 0.215237 0.220115 0.214254 0.199108 0.206586 0.201012 0.204900 0.284557 0.211541 0.234536 0.221190 0.225137</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14356407e+00 9.30410141e-01 9.48149398e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.9066 2.3649 0.2410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7549</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.9785 -86.6806 -95.2074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1237 0.3250 -0.7646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3103 1.6083 -6.9185 -0.1237 0.3250 -0.7646</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.0595 57.2910 7.2092 15.2519 7.4109 5.0030 -7.7137 13.0109 2.2989 2.0720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3419.1002 -949.2663 -175.8617 6.1620 17.5464 3.5742 -11.9211 -4.6133 -11.6945 -716.8262 -672.7207 -206.7848 4.4520 -0.8956 0.3001</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">-918.3069545</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.1E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.406E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9480689,1.1957006,-5.1437695,-0.0919406,0.2416008,-0.5684769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H15N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1435641 0.9304101 0.0948149</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="0.01601307"
                        y3="-1.91428651"
                        z3="-0.306179">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017408 -0.000037766 -0.000029422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004688 0.000015147 0.000027918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000062851 -0.000036001 0.000005152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056092 0.000040383 0.000005282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000044680 0.000007424 0.000006215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018954 0.000018494 -0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000035289 0.000008908 0.000002667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001403 0.000000171 -0.000005986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000062066 -0.000063854 -0.000015691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000095469 0.000078168 0.000007307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030822 0.000010256 0.000018349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044774 -0.000037140 -0.000002970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000022977 -0.000021210 0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010123 0.000001602 0.000000170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010128 0.000015242 -0.000007320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003726 -0.000015337 -0.000003123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007125 0.000008700 0.000012096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006173 0.000000244 0.000007379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003469 -0.000000161 -0.000015773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006336 0.000004960 -0.000012213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002439 0.000013864 0.000000849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002133 0.000011155 0.000002582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005906 -0.000003559 -0.000004871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002926 0.000009069 -0.000006542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006650 -0.000002591 -0.000006483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010834 -0.000012945 0.000016226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000536 0.000002815 -0.000010390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001384 -0.000010128 0.000012230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005701 -0.000005910 -0.000005633</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.02461357"
                        y3="1.2658113"
                        z3="-0.09509079"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.25298646"
                        y3="0.60846803"
                        z3="-0.40128413"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.36425595"
                        y3="-0.76034211"
                        z3="0.30638277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.41868811"
                        y3="1.5272935"
                        z3="0.04368252"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.71879851"
                        y3="-1.43190438"
                        z3="0.01258189"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78927599"
                        y3="0.87320241"
                        z3="-0.24276924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8923784"
                        y3="-0.51390583"
                        z3="0.43531832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27906229"
                        y3="0.64387577"
                        z3="-0.04376967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44513845"
                        y3="-0.77400515"
                        z3="-0.10359813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44889405"
                        y3="1.44778957"
                        z3="0.09564366"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.73514183"
                        y3="-1.34364374"
                        z3="-0.02716335"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.73178583"
                        y3="0.87202995"
                        z3="0.15893912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.88539683"
                        y3="-0.53307005"
                        z3="0.0934906"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.35440829"
                        y3="0.41872215"
                        z3="-1.49482708"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.21802437"
                        y3="-0.62420449"
                        z3="1.39332734"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.339954"
                        y3="2.50070547"
                        z3="-0.48259253"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.31511641"
                        y3="1.73135079"
                        z3="1.12860673"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.77736269"
                        y3="-2.40165207"
                        z3="0.54157565"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.78771409"
                        y3="-1.64865036"
                        z3="-1.07250155"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92230861"
                        y3="0.75710781"
                        z3="-1.33779842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.60231385"
                        y3="1.53502068"
                        z3="0.11067335"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.88173613"
                        y3="-0.38553311"
                        z3="1.53685146"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.85348538"
                        y3="-0.99760121"
                        z3="0.1773024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.02109578"
                        y3="2.28630399"
                        z3="-0.09945455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.33507172"
                        y3="2.53882083"
                        z3="0.1472421"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83571587"
                        y3="-2.43483904"
                        z3="-0.05922709"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60952093"
                        y3="1.52011294"
                        z3="0.26012514"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87795903"
                        y3="-0.99167712"
                        z3="0.14441048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.2000999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216010</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H15NS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.01601"
                        y3="-1.91429"
                        z3="-0.30618"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.02461"
                        y3="1.26581"
                        z3="-0.09509"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.25299"
                        y3="0.60847"
                        z3="-0.40128"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.36426"
                        y3="-0.76034"
                        z3="0.30638"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.41869"
                        y3="1.52729"
                        z3="0.04368"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7188"
                        y3="-1.4319"
                        z3="0.01258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.78928"
                        y3="0.8732"
                        z3="-0.24277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.89238"
                        y3="-0.51391"
                        z3="0.43532"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27906"
                        y3="0.64388"
                        z3="-0.04377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.44514"
                        y3="-0.77401"
                        z3="-0.1036"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.44889"
                        y3="1.44779"
                        z3="0.09564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.73514"
                        y3="-1.34364"
                        z3="-0.02716"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.73179"
                        y3="0.87203"
                        z3="0.15894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.8854"
                        y3="-0.53307"
                        z3="0.09349"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.35441"
                        y3="0.41872"
                        z3="-1.49483"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.21802"
                        y3="-0.6242"
                        z3="1.39333"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.33995"
                        y3="2.5007"
                        z3="-0.48259"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.31512"
                        y3="1.73135"
                        z3="1.12861"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.77736"
                        y3="-2.40165"
                        z3="0.54158"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.78771"
                        y3="-1.64865"
                        z3="-1.0725"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.92231"
                        y3="0.75711"
                        z3="-1.3378"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.60231"
                        y3="1.53502"
                        z3="0.11067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.88174"
                        y3="-0.38553"
                        z3="1.53685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.85349"
                        y3="-0.9976"
                        z3="0.1773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0211"
                        y3="2.2863"
                        z3="-0.09946"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.33507"
                        y3="2.53882"
                        z3="0.14724"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83572"
                        y3="-2.43484"
                        z3="-0.05923"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60952"
                        y3="1.52011"
                        z3="0.26013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.87796"
                        y3="-0.99168"
                        z3="0.14441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <formula concise="C12H15NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.2000999999999</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/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/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-29974.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=000216010-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">000216010</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000135 0.000038 0.015975 0.004943</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.114073e-07</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">983.1554064112</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.016013"
                                 y3="-1.914287"
                                 z3="-0.306179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.024614"
                                 y3="1.265811"
                                 z3="-0.095091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.252986"
                                 y3="0.608468"
                                 z3="-0.401284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.364256"
                                 y3="-0.760342"
                                 z3="0.306383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.418688"
                                 y3="1.527293"
                                 z3="0.043683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.718799"
                                 y3="-1.431904"
                                 z3="0.012582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.789276"
                                 y3="0.873202"
                                 z3="-0.242769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.892378"
                                 y3="-0.513906"
                                 z3="0.435318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.279062"
                                 y3="0.643876"
                                 z3="-0.04377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.445138"
                                 y3="-0.774005"
                                 z3="-0.103598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.448894"
                                 y3="1.44779"
                                 z3="0.095644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.735142"
                                 y3="-1.343644"
                                 z3="-0.027163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.731786"
                                 y3="0.87203"
                                 z3="0.158939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.885397"
                                 y3="-0.53307"
                                 z3="0.093491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.354408"
                                 y3="0.418722"
                                 z3="-1.494827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.218024"
                                 y3="-0.624204"
                                 z3="1.393327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.339954"
                                 y3="2.500705"
                                 z3="-0.482593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.315116"
                                 y3="1.731351"
                                 z3="1.128607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.777363"
                                 y3="-2.401652"
                                 z3="0.541576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.787714"
                                 y3="-1.64865"
                                 z3="-1.072502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.922309"
                                 y3="0.757108"
                                 z3="-1.337798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.602314"
                                 y3="1.535021"
                                 z3="0.110673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.881736"
                                 y3="-0.385533"
                                 z3="1.536851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.853485"
                                 y3="-0.997601"
                                 z3="0.177302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.021096"
                                 y3="2.286304"
                                 z3="-0.099455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.335072"
                                 y3="2.538821"
                                 z3="0.147242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.835716"
                                 y3="-2.434839"
                                 z3="-0.059227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.609521"
                                 y3="1.520113"
                                 z3="0.260125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.877959"
                                 y3="-0.991677"
                                 z3="0.14441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.2000999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.187108 0.000000 2.825544 1.469053 0.000000 1.900517 2.489064 1.544932 0.000000 4.230206 2.461170 1.549547 2.532610 0.000000 2.795264 3.849100 2.546176 1.540163 2.974539 0.000000 4.717451 3.836888 2.554991 2.975022 1.545445 2.554337 0.000000 4.217393 4.334922 2.987644 2.543375 2.547868 1.548778 1.547417 0.000000 2.865022 1.401098 2.557408 3.013564 3.802819 4.504990 5.077425 5.321069 0.000000 1.839478 2.485721 3.046264 2.839184 4.499646 4.217191 5.489239 5.370955 1.428827 0.000000 4.169404 2.438571 3.828226 4.411391 4.868509 5.916468 6.273710 6.646455 1.426261 2.446139 0.000000 2.792337 3.763088 4.455993 4.154101 5.899937 5.454800 6.894122 6.695250 2.463875 1.412247 2.808758 0.000000 4.667640 3.736672 5.023073 5.353132 6.186355 6.851247 7.531782 7.754036 2.471639 2.829685 1.407593 2.436626 0.000000 4.127909 4.263471 5.286860 5.258881 6.632425 6.665572 7.809691 7.785306 2.863045 2.460032 2.446907 1.412329 1.414986 0.000000 2.955312 2.139748 1.114507 2.152823 2.174542 2.749302 2.775389 3.322130 3.015199 3.345979 4.248963 4.688752 5.367476 5.557357 0.000000 2.464849 2.707710 2.177460 1.105154 2.809283 2.193436 3.395640 2.842906 3.147811 3.058702 4.407202 4.261796 5.316300 5.267142 3.073716 0.000000 5.007380 2.695608 2.183729 3.494123 1.109368 3.981725 2.192445 3.512899 4.091168 5.019391 4.937211 6.383027 6.319033 6.949148 2.516063 3.813510 0.000000 4.558887 2.681138 2.174754 2.790828 1.108795 3.378558 2.188662 2.830121 3.933851 4.683444 4.882951 6.024658 6.184150 6.681724 3.086804 2.611958 1.785634 0.000000 2.959588 4.659045 3.503360 2.178551 3.976576 1.106199 3.516224 2.195025 5.106119 4.571105 6.506214 5.641858 7.296055 6.934317 3.758490 2.513233 5.027261 4.199999 0.000000 2.918681 4.166366 2.810784 2.171784 3.386541 1.108664 2.837485 2.186652 4.780443 4.429539 6.194721 5.629183 7.097475 6.865455 2.550833 3.097375 4.214929 4.061113 1.781114 0.000000 4.869391 4.169089 2.832744 3.398473 2.182327 2.839672 1.109173 2.181814 5.361118 5.716384 6.566889 7.102998 7.799910 8.041979 2.594856 4.084143 2.505066 3.100866 3.849768 2.673080 0.000000 5.779311 4.639318 3.512634 3.973917 2.184667 3.515664 1.106326 2.192602 5.950511 6.476819 7.051764 7.883145 8.360569 8.736048 3.791127 4.214365 2.530372 2.511177 4.360449 3.850771 1.779220 0.000000 4.574527 4.544199 3.413903 2.827055 2.833543 2.184196 2.181745 1.109039 5.494714 5.587269 6.746483 6.866381 7.838739 7.901482 4.028062 2.678232 3.845207 2.664988 2.504985 3.098560 3.093684 2.498348 0.000000 4.978562 5.384522 3.984697 3.499668 3.510154 2.184636 2.192921 1.106463 6.352279 6.308847 7.701386 7.599264 8.786509 8.751621 4.128623 3.851587 4.357917 3.846489 2.532654 2.500657 2.498324 2.545918 1.779690 0.000000 4.205678 1.020508 2.128267 3.371343 2.559127 4.620027 4.066489 4.841739 2.069577 3.375412 2.575922 4.532967 3.979467 4.787371 2.706832 3.497838 2.401524 2.697035 5.497202 4.931541 4.407083 4.688763 5.004828 5.884060 0.000000 5.041210 2.649056 4.111120 4.959317 4.861291 6.428561 6.358776 6.941417 2.177719 3.439436 1.098165 3.906918 2.174658 3.441353 4.561082 4.917514 4.717416 4.820719 7.120447 6.727973 6.673430 7.009727 7.009391 8.011400 2.340750 0.000000 2.877965 4.647407 5.108444 4.536229 6.581629 5.644792 7.407249 7.014400 3.449913 2.166575 3.904923 1.096289 3.433063 2.177585 5.268861 4.671308 7.164244 6.730465 5.645239 5.767823 7.582491 8.432849 7.202172 7.825945 5.496626 5.003056 0.000000 5.763343 4.605673 5.969719 6.394422 7.031545 7.904426 8.438672 8.743581 3.457181 3.925378 2.168085 3.434667 1.095750 2.183502 6.313586 6.312093 7.057506 6.982083 8.368125 8.156963 8.713648 9.213059 8.795622 9.792560 4.665832 2.494720 4.346265 0.000000 4.969181 5.358038 6.359775 6.248600 7.719871 7.610645 8.874043 8.788157 3.957588 3.448645 3.442925 2.178298 2.187996 1.094574 6.596872 6.233445 8.042893 7.753957 7.794211 7.789418 9.093949 9.811265 8.890363 9.731501 5.864618 4.350942 2.508972 2.528742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H15NS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.158482"
                                 y3="-1.789092"
                                 z3="-0.24416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.146507"
                                 y3="1.394725"
                                 z3="-0.099853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.126938"
                                 y3="0.722822"
                                 z3="-0.391404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.228969"
                                 y3="-0.631528"
                                 z3="0.344897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.298378"
                                 y3="1.643198"
                                 z3="0.034898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.579257"
                                 y3="-1.317886"
                                 z3="0.066081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.66482"
                                 y3="0.974357"
                                 z3="-0.236928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.758578"
                                 y3="-0.398854"
                                 z3="0.470179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.404996"
                                 y3="0.782159"
                                 z3="-0.03626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.580259"
                                 y3="-0.635557"
                                 z3="-0.066425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.569643"
                                 y3="1.596398"
                                 z3="0.085539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.873976"
                                 y3="-1.195082"
                                 z3="0.021157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.856281"
                                 y3="1.030432"
                                 z3="0.160117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.018993"
                                 y3="-0.374706"
                                 z3="0.124073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.227644"
                                 y3="0.509514"
                                 z3="-1.480662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.083109"
                                 y3="-0.471662"
                                 z3="1.428656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.226224"
                                 y3="2.605841"
                                 z3="-0.511735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.195619"
                                 y3="1.870648"
                                 z3="1.115238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.631263"
                                 y3="-2.276678"
                                 z3="0.615343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.647277"
                                 y3="-1.557799"
                                 z3="-1.014174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.797616"
                                 y3="0.834447"
                                 z3="-1.329198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.481976"
                                 y3="1.638157"
                                 z3="0.103047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.748248"
                                 y3="-0.247326"
                                 z3="1.568769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.716643"
                                 y3="-0.894086"
                                 z3="0.222957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.136351"
                                 y3="2.414857"
                                 z3="-0.125627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.448754"
                                 y3="2.68751"
                                 z3="0.114302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.981627"
                                 y3="-2.286034"
                                 z3="0.011936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.729832"
                                 y3="1.686179"
                                 z3="0.247145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.01454"
                                 y3="-0.825691"
                                 z3="0.183996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H15NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.2000999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4558614 0.3906573 0.3160962</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= 7021 NPrTT= 34791 LenC2= 6517 LenP2D= 21727.</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= 178 RedAO= T EigKep= 7.37D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 175 176 176 176 176 MxSgAt= 29 MxSgA2= 29.</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">-918.028069128960</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.084778853896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056709724935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.285381975626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200603121730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.285867379727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000485404101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.305669031713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019801651985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306685410634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001016378922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306727134815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041724181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306735197955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008063140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306736181474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000983519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306924896441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188714967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925382106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000485665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925333494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925412690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925416434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925416844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925416852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-918.306925416831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-918.306925417</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.144328938760e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.120146952356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.304251726652e+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=129890018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116092 IEndB=      116092 NGot=   939524096 MDV=   812501659</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501659 LenY=   812469534</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523624 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=129782520.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 3.81D+02 8.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 8.36D+01 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.64D-01 8.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.81D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 3.08D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.01D-12 9.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.01D-15 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 407 with 90 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 150.12 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">217.862 0.307 148.083 2.886 2.348 84.421</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.622 -5.779 297.683 8.536 11.513 145.728</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">PT1515.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-23T03:15:07.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.07511 -14.00808 -9.94567 -9.94362 -9.93359 -9.92106 -9.90725 -9.90385 -9.90326 -9.90181 -9.89491 -9.89349 -9.89316 -9.88670 -7.67654 -5.69962 -5.69517 -5.68560 -0.85888 -0.76993 -0.75733 -0.71425 -0.68596 -0.67318 -0.64851 -0.60548 -0.56761 -0.56128 -0.53890 -0.51301 -0.49918 -0.47034 -0.45462 -0.42030 -0.41374 -0.40458 -0.39663 -0.39115 -0.37765 -0.35836 -0.35778 -0.33987 -0.33837 -0.32922 -0.31817 -0.31278 -0.30811 -0.29271 -0.28585 -0.27611 -0.26378 -0.25254 -0.23521 -0.18398 -0.15485</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.02484 -0.01291 0.00938 0.03623 0.06368 0.08951 0.09185 0.10445 0.10898 0.11385 0.11941 0.12893 0.13593 0.13894 0.14535 0.15134 0.16357 0.16813 0.17460 0.17868 0.18307 0.19004 0.19823 0.20634 0.21456 0.21806 0.22926 0.23921 0.24804 0.26289 0.27333 0.28142 0.28305 0.29777 0.30034 0.30923 0.31606 0.32329 0.33059 0.34411 0.34863 0.36109 0.36634 0.36814 0.37614 0.38161 0.38602 0.39663 0.41528 0.42145 0.42384 0.43123 0.44282 0.44482 0.44835 0.45809 0.47946 0.48624 0.49412 0.50910 0.51981 0.52870 0.56243 0.59225 0.61232 0.62112 0.62973 0.63206 0.66159 0.69354 0.70608 0.71647 0.74292 0.78023 0.82047 0.83690 0.85597 0.89606 0.92017 0.92884 0.93818 0.94450 0.95858 0.98832 1.00175 1.01169 1.04305 1.06742 1.08867 1.10033 1.10465 1.12073 1.15175 1.15928 1.16776 1.17320 1.19083 1.20833 1.23742 1.30090 1.33055 1.39438 1.43414 1.48766 1.58674 5.14810 5.17687 5.31384 7.52306 22.30200 22.46941 22.55994 22.57942 22.58300 22.59008 22.64895 22.66309 22.67028 22.67719 22.68567 22.78959 31.56279 191.78720</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.190919 -0.486292 0.057908 -0.546457 -0.468470 -0.373339 -0.392483 -0.397573 0.549919 -0.305463 -0.423922 -0.292477 -0.213580 -0.267119 0.242658 0.291631 0.196002 0.215205 0.220105 0.214230 0.199111 0.206587 0.201020 0.204913 0.284553 0.211548 0.234539 0.221194 0.225134</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.190919 -0.201738 0.300567 -0.254827 -0.057263 0.060996 0.013214 0.008359 0.549919 -0.305463 -0.212373 -0.057938 0.007613 -0.041985</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.14959010e+00 9.24728393e-01 7.59727784e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17862357e+02 3.06886491e-01 1.48083387e+02 2.88582862e+00 2.34827346e+00 8.44214325e+01</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">-5.2293 0.0022 0.0025 0.0029 15.6534 17.6772 37.2196 97.5757 154.6335</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
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                  <atom elementType="H"
                        id="a15"
                        x3="-1.354408"
                        y3="0.418722"
                        z3="-1.494827"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.218024"
                        y3="-0.624204"
                        z3="1.393327"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.339954"
                        y3="2.500705"
                        z3="-0.482593"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.315116"
                        y3="1.731351"
                        z3="1.128607"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.777363"
                        y3="-2.401652"
                        z3="0.541576"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.787714"
                        y3="-1.64865"
                        z3="-1.072502"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.922309"
                        y3="0.757108"
                        z3="-1.337798"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.602314"
                        y3="1.535021"
                        z3="0.110673"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.881736"
                        y3="-0.385533"
                        z3="1.536851"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.853485"
                        y3="-0.997601"
                        z3="0.177302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.021096"
                        y3="2.286304"
                        z3="-0.099455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.335072"
                        y3="2.538821"
                        z3="0.147242"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.835716"
                        y3="-2.434839"
                        z3="-0.059227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.609521"
                        y3="1.520113"
                        z3="0.260125"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.877959"
                        y3="-0.991677"
                        z3="0.14441"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.2000999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H15NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1,3,5,7,10,12-13H,2,4,6,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,7,14,8,11,5,12,6,9,3,10,4,2,1/CRV:1.3,3.3,5.3,7.3,9.3,11.3/rA:29SNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s2;s1s9;s9;s10;s11;s12s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
