<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-1.0622"
                        y3="1.9617"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.2145"
                        y3="0.7723"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.1646"
                        y3="-0.4061"
                        z3="0.0002"/>
                  <atom elementType="C" id="a4" x3="0.3002" y3="0.9109" z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.5970"
                        y3="-0.4043"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7831"
                        y3="-1.4532"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6688"
                        y3="1.2221"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4472"
                        y3="-1.6164"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1494"
                        y3="-1.1541"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5841"
                        y3="0.1670"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4617"
                        y3="-2.4915"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.0133"
                        y3="2.2516"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.5147"
                        y3="-1.3705"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.2473"
                        y3="-2.2235"
                        z3="-0.8895"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2449"
                        y3="-2.2267"
                        z3="0.8858"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8758"
                        y3="-1.9620"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.6492"
                        y3="0.3828"
                        z3="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</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/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/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-17648.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=000080321.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 4 5 4 5 6 7 8 9 11 10 12 13 14 15 10 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.656 1.7206 1.3288 1.3966 1.4324 1.4123 1.4035 1.4805 1.3987 1.0869 1.3968 1.0856 1.0955 1.0949 1.095 1.3908 1.0864 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">2 1 4 4 5 1 1 3 2 2 3 3 3 9 4 4 10 5 5 5 13 13 14 6 6 10 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">4 5 5 6 6 3 7 7 3 8 8 9 11 11 10 12 12 13 14 15 14 15 15 10 16 16 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">96.4498 108.2164 109.3671 118.4135 132.2193 108.2034 129.5471 122.2495 117.7633 117.2618 124.9748 119.7994 120.653 119.5476 118.1312 121.3121 120.5566 112.0749 110.4654 110.4672 107.6849 107.6832 108.3265 120.5614 119.6114 119.8271 120.8449 119.488 119.6671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 2 2 2 3 3 3 3 3 11 11 4 4 12 12 6 6 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">2 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">5 3 7 3 8 1 7 1 7 2 8 2 8 9 11 9 11 10 12 10 12 13 14 15 13 14 15 10 16 10 16 9 17 9 17 7 17 7 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">0.0193 -0.0028 179.9765 -0.032 -179.9525 -0.0134 -179.9946 179.991 0.0099 0.0306 179.9442 -179.9747 -0.061 0.0045 -179.9955 -179.9899 0.0101 179.9951 0.0092 -0.0281 179.9859 -0.1671 119.9154 -120.2487 179.9188 -59.9987 59.8373 0.0001 179.9953 -179.9999 -0.0047 0.0324 -179.9819 -179.9815 0.0042 -0.0191 179.9952 179.9857 0.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3081 NPrTT= 15455 LenC2= 2952 LenP2D= 10576.</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= 122 RedAO= T EigKep= 6.73D-04 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 6 out of a maximum of 96</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="45">0.01023 0.01498 0.01826 0.01889 0.01956 0.02016 0.02050 0.02084 0.02148 0.02151 0.02166 0.02177 0.07449 0.07496 0.10469 0.15324 0.16000 0.16001 0.16007 0.16025 0.16083 0.16113 0.19160 0.22038 0.22781 0.24995 0.25044 0.26621 0.32967 0.34213 0.34248 0.34384 0.35187 0.35210 0.35282 0.35450 0.35921 0.40948 0.41455 0.43761 0.45196 0.46199 0.47551 0.51056 0.63774</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.75879273D-06.</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">0.00096354 0.00000070</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000063 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">3.46482 3.42363 2.53528 2.69966 2.76274 2.68374 2.66630 2.85160 2.65825 2.07017 2.66653 2.06790 2.08006 2.08962 2.08962 2.68982 2.06925 2.07007 1.60229 1.90660 1.95328 2.08386 2.24604 1.91209 2.24789 2.12320 2.05051 2.06302 2.16965 2.08194 2.09547 2.10578 2.06058 2.11860 2.10400 1.91997 1.93419 1.93422 1.89676 1.89680 1.88080 2.10370 2.09406 2.08543 2.11309 2.08342 2.08667 0.00010 -0.00008 3.14154 -0.00011 3.14155 0.00003 -3.14158 -3.14157 0.00000 0.00005 3.14158 -3.14153 0.00000 0.00000 -3.14158 3.14158 0.00000 3.14157 0.00000 0.00000 -3.14157 -0.00059 2.09734 -2.09858 3.14106 -1.04419 1.04307 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14157 -0.00001 0.00000 3.14158 3.14159 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">0.00012 -0.00099 0.00045 0.00055 0.00014 0.00001 0.00025 0.00000 0.00004 0.00005 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00024 0.00005 0.00005 0.00015 -0.00005 -0.00018 0.00000 0.00018 0.00023 -0.00009 -0.00015 -0.00016 0.00010 0.00006 0.00004 0.00000 -0.00004 0.00007 -0.00007 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00008 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">0.00108 -0.00570 0.00070 0.00092 -0.00017 0.00030 0.00048 -0.00039 -0.00024 0.00005 0.00002 -0.00005 0.00015 0.00009 0.00010 0.00000 0.00015 0.00007 0.00017 -0.00069 -0.00141 0.00004 0.00136 0.00191 -0.00145 -0.00046 0.00002 0.00016 -0.00018 0.00008 0.00057 -0.00066 0.00014 -0.00039 0.00025 0.00006 -0.00001 0.00004 -0.00024 -0.00026 0.00040 0.00005 -0.00083 0.00078 0.00015 -0.00027 0.00012 0.00019 -0.00015 -0.00007 -0.00019 -0.00016 0.00008 0.00001 0.00011 0.00004 0.00008 0.00005 0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00010 -0.00006 -0.00001 0.00003 0.00012 -0.00014 0.00038 0.00014 -0.00012 0.00040 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 -0.00006 0.00000 0.00004 -0.00003 0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">0.00070 -0.00045 0.00023 0.00052 0.00039 -0.00041 0.00040 0.00036 0.00031 0.00009 -0.00027 0.00019 0.00003 0.00003 0.00002 0.00035 -0.00003 0.00007 0.00028 -0.00019 0.00019 0.00001 -0.00019 -0.00015 0.00046 -0.00032 -0.00013 -0.00009 0.00022 0.00013 -0.00044 0.00031 0.00043 -0.00018 -0.00024 0.00021 0.00007 -0.00002 0.00008 0.00008 -0.00042 0.00009 0.00022 -0.00031 -0.00034 0.00027 0.00007 -0.00057 0.00043 0.00023 0.00057 0.00043 -0.00021 -0.00003 -0.00024 -0.00006 -0.00024 -0.00010 -0.00021 -0.00007 0.00005 0.00003 0.00001 -0.00001 0.00023 0.00012 0.00001 -0.00010 0.00015 0.00042 -0.00007 0.00000 0.00028 -0.00021 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00008 0.00015 0.00003 -0.00005 0.00007 -0.00005 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">0.00178 -0.00614 0.00093 0.00144 0.00022 -0.00011 0.00088 -0.00002 0.00007 0.00014 -0.00025 0.00014 0.00018 0.00012 0.00011 0.00035 0.00011 0.00014 0.00045 -0.00088 -0.00122 0.00005 0.00117 0.00176 -0.00098 -0.00078 -0.00011 0.00007 0.00004 0.00021 0.00013 -0.00034 0.00056 -0.00057 0.00001 0.00028 0.00006 0.00001 -0.00016 -0.00019 -0.00002 0.00014 -0.00061 0.00046 -0.00018 -0.00001 0.00019 -0.00038 0.00029 0.00016 0.00038 0.00027 -0.00014 -0.00002 -0.00013 -0.00001 -0.00017 -0.00005 -0.00018 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00014 0.00007 0.00000 -0.00007 0.00027 0.00028 0.00031 0.00014 0.00016 0.00019 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00009 0.00003 -0.00002 0.00005 -0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">3.46660 3.41748 2.53621 2.70110 2.76295 2.68362 2.66717 2.85158 2.65831 2.07031 2.66628 2.06804 2.08024 2.08974 2.08973 2.69017 2.06937 2.07021 1.60274 1.90571 1.95207 2.08390 2.24721 1.91386 2.24690 2.12243 2.05041 2.06309 2.16969 2.08215 2.09560 2.10544 2.06115 2.11803 2.10401 1.92025 1.93425 1.93423 1.89660 1.89661 1.88078 2.10384 2.09345 2.08589 2.11291 2.08342 2.08686 -0.00027 0.00021 -3.14148 0.00028 -3.14137 -0.00010 3.14158 3.14148 -0.00002 -0.00012 3.14153 3.14148 -0.00005 0.00002 -3.14158 -3.14159 0.00000 -3.14148 0.00006 0.00000 3.14155 -0.00032 2.09762 -2.09828 3.14121 -1.04403 1.04326 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14156 -3.14153 0.00002 -0.00002 -3.14156 3.14157 0.00002</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">0.000995 0.000149 0.005494 0.000963</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.862156e-06</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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 2 3 3 3 4 5 6 6 7 7 8 8 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 4 5 4 5 6 7 8 9 11 10 12 13 14 15 10 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8335 1.8117 1.3416 1.4286 1.462 1.4202 1.4109 1.509 1.4067 1.0955 1.4111 1.0943 1.1007 1.1058 1.1058 1.4234 1.095 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0001|-DE/DX =   -0.001|-DE/DX =    0.0004|-DE/DX =    0.0006|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">2 1 4 4 5 1 1 3 2 2 3 3 3 9 4 4 10 5 5 5 13 13 14 6 6 10 7 7 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">4 5 5 6 6 3 7 7 3 8 8 9 11 11 10 12 12 13 14 15 14 15 15 10 16 16 9 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">91.8042 109.2401 111.915 119.3962 128.6888 109.5549 128.7945 121.6506 117.4858 118.2023 124.3119 119.2863 120.0614 120.6523 118.0628 121.387 120.5502 110.0062 110.8212 110.8225 108.6763 108.6787 107.7619 120.5328 119.9807 119.4864 121.0711 119.3713 119.5575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">4 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 2 2 2 3 3 3 3 3 11 11 4 4 12 12 6 6 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">2 4 4 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">5 3 7 3 8 1 7 1 7 2 8 2 8 9 11 9 11 10 12 10 12 13 14 15 13 14 15 10 16 10 16 9 17 9 17 7 17 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">0.0059 -0.0044 -180.0029 -0.006 -180.0027 0.002 180.0006 180.0011 -0.0002 0.0028 179.9992 180.0037 0.0002 0.0 -179.9992 -180.001 -0.0002 -180.0014 -0.0001 0.0003 180.0015 -0.0338 120.1686 -120.24 179.9697 -59.8278 59.7636 0.0001 -180.0 -180.0007 -0.0007 -0.0001 180.0008 -180.0013 -0.0004 -0.0001 -180.001 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.0622"
                                 y3="1.9617"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.2145"
                                 y3="0.7723"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.1646"
                                 y3="-0.4061"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.3002" y3="0.9109" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.5970"
                                 y3="-0.4043"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7831"
                                 y3="-1.4532"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6688"
                                 y3="1.2221"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4472"
                                 y3="-1.6164"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1494"
                                 y3="-1.1541"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5841"
                                 y3="0.1670"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.4617"
                                 y3="-2.4915"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.0133"
                                 y3="2.2516"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.5147"
                                 y3="-1.3705"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.2473"
                                 y3="-2.2235"
                                 z3="-0.8895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2449"
                                 y3="-2.2267"
                                 z3="0.8858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.8758"
                                 y3="-1.9620"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.6492"
                                 y3="0.3828"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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">7   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">8   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">9   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">10  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">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="122">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">0.74107 1.22729 0.97815 1.00646 1.10455 0.80813 1.78943 1.79993 1.80807 0.21178 0.20953 0.20868 0.59418 0.73489 0.83262 0.20050 0.43988 0.82222 1.16000 0.82995 0.90132 0.91139 1.07933 0.90140 0.89343 0.31381 0.08435 0.34365 1.17425 0.81382 0.75297 0.40476 0.92183 0.91726 0.82019 -0.04370 -0.29186 0.20362 1.17426 0.81377 0.74370 0.68097 0.93829 0.90785 0.81650 0.01348 0.01998 0.29153 1.17436 0.81391 0.77203 0.28372 0.91403 0.88406 0.79057 0.05613 -0.06779 0.20713 1.17436 0.81401 0.75313 0.54488 0.92202 0.94151 0.75620 0.05900 0.16963 0.23922 1.17433 0.81409 0.75018 0.52870 0.90508 0.95217 0.77478 -0.01042 0.15873 0.22020 1.17413 0.81430 0.72661 0.69611 0.92942 0.90163 0.93148 0.22230 0.17759 0.19421 1.17436 0.81413 0.75579 0.50201 0.92974 0.93537 0.76570 0.04666 0.06073 0.24496 1.17439 0.81413 0.75837 0.50476 0.94713 0.92200 0.75464 0.14967 -0.04186 0.23790 0.51889 0.23241 0.51815 0.23173 0.50837 0.23014 0.51125 0.25763 0.51125 0.25779 0.51900 0.24454 0.51901 0.24207</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5913 -1.8607 -0.0010</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.4799 -59.9650 -68.3864</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6104 0.0009 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2028 4.3121 -4.1093 5.6104 0.0009 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">61.6521 -36.4290 -0.0038 16.8995 -22.8644 0.0009 3.1053 -11.0607 0.0002 -0.0054</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1195.2238 -731.9762 -82.5938 55.1654 -0.0285 29.0900 -0.0263 0.0101 0.0091 -312.9766 -236.0556 -145.4969 0.0013 -0.0043 10.8114</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="-1.064865"
                                 y3="2.135241"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.2825"
                                 y3="0.764436"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.167713"
                                 y3="-0.364933"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.326851"
                                 y3="0.975327"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.629077"
                                 y3="-0.407299"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.751773"
                                 y3="-1.44726"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.709975"
                                 y3="1.25412"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.443219"
                                 y3="-1.677833"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.132314"
                                 y3="-1.177333"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.606745"
                                 y3="0.164667"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.384484"
                                 y3="-2.479342"
                                 z3="-0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.084076"
                                 y3="2.282472"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.51724"
                                 y3="-1.436875"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.217908"
                                 y3="-2.288907"
                                 z3="-0.893934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.217069"
                                 y3="-2.289727"
                                 z3="0.892549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.851331"
                                 y3="-2.003191"
                                 z3="-0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.685243"
                                 y3="0.356539"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.833506 0.000000 2.656266 2.397457 0.000000 1.811704 2.617859 1.428597 0.000000 2.604390 1.341613 1.461977 2.395268 0.000000 4.016776 3.754785 1.420172 2.459570 2.598069 0.000000 2.911376 4.022394 2.479323 1.410943 3.729555 2.866288 0.000000 4.054553 2.447552 2.627096 3.835693 1.509001 3.203301 5.083834 0.000000 4.603813 4.822972 2.439287 2.809563 3.839403 1.406683 2.467860 4.602826 0.000000 4.166999 4.925895 2.824552 2.419729 4.274264 2.457485 1.411065 5.375588 1.423393 0.000000 4.836837 4.199393 2.185326 3.455149 2.889254 1.095488 3.961775 2.939102 2.179482 3.453871 0.000000 3.152381 4.622924 3.475530 2.190085 4.585016 3.960547 1.094285 6.015016 3.460141 2.181348 5.056035 0.000000 4.332916 2.523956 3.516872 4.538254 2.150624 4.269025 5.879220 1.100718 5.655513 6.329939 4.038587 6.723710 0.000000 4.658563 3.182163 2.950232 4.234410 2.164733 3.213404 5.364750 1.105781 4.578061 5.486003 2.758085 6.340670 1.792721 0.000000 4.658763 3.182588 2.949841 4.234224 2.164747 3.212622 5.364425 1.105777 4.577304 5.485441 2.757076 6.340433 1.792745 1.786483 0.000000 5.697650 5.832323 3.434897 3.904430 4.756146 2.171913 3.451488 5.304538 1.095001 2.181612 2.512381 4.353802 6.393701 5.155307 5.154432 0.000000 5.072209 5.981667 3.919923 3.414923 5.368933 3.443681 2.169639 6.457300 2.182739 1.095433 4.351693 2.504586 7.422405 6.530279 6.529686 2.502745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8109091 1.1416707 0.7033567</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 3081 NPrTT= 15455 LenC2= 2944 LenP2D= 10485.</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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">-761.021658424967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.053816862741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032158437774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.233865665143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180048802402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.229610928954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004254736189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.261074394981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031463466026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263544006552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002469611572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263746203942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202197390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263767397047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021193104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263771315849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003918802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712357908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058957941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712310017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712393801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712494848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712498553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712499279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712499273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712499302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.263712499287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-761.263712499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.592597682437e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.920299900166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.345828502408e+02</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=29191666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   402653184 MDV=   374437229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437229 LenY=   374421904</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=   7503 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">1.01950036e+00 -7.32036704e-01 -4.03618534e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015954604 0.102143318 -0.000014907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035430233 -0.033238371 0.000054751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005490097 -0.015207465 0.000046766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030326742 0.003453426 -0.000033505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021629671 -0.029428881 -0.000104736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790713 -0.009462812 0.000002028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292931 0.006059356 0.000037501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005295354 -0.010641191 0.000073227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008236081 -0.021917462 0.000016826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010648985 0.019670962 -0.000030712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002989874 -0.005443076 0.000000716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888791 0.005963716 0.000003010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276378 0.003859403 0.000001445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001388974 -0.006467512 -0.004845732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001395039 -0.006480275 0.004797617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003515699 -0.004696932 0.000000198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005746443 0.001833797 -0.000004492</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.102143318</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018363764</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">-761.284598107823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284596829335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001278488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284596319798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000509537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284613638268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017318471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614382261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000743992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614392849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614396908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614397081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614397115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284614397120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-761.284614397</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.583546624974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.890053108675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.201026552331e+02</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=29190325.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64700 IEndB=       64700 NGot=   402653184 MDV=   374437229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437229 LenY=   374421904</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=   7503 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="122">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-88.124684 -14.028137 -9.956543 -9.950162 -9.931764 -9.927461 -9.926570 -9.924923 -9.920743 -9.906058 -7.724798 -5.747862 -5.742817 -5.734880 -0.873266 -0.789628 -0.725836 -0.698560 -0.679106 -0.633317 -0.577643 -0.546943 -0.509403 -0.448481 -0.439972 -0.422744 -0.406769 -0.397411 -0.379250 -0.357813 -0.355809 -0.336611 -0.325766 -0.306583 -0.306431 -0.263141 -0.241500 -0.234113 -0.209427 -0.081263 -0.048868 -0.043406 -0.005919 0.031738 0.090329 0.094727 0.105514 0.118792 0.129356 0.132481 0.137954 0.167142 0.174553 0.190840 0.207288 0.236278 0.242390 0.245867 0.247312 0.269922 0.270512 0.298717 0.321173 0.325210 0.325811 0.344745 0.356996 0.363103 0.378073 0.378510 0.390474 0.397416 0.404615 0.411827 0.435307 0.448539 0.461506 0.485633 0.494976 0.502755 0.522315 0.559220 0.588026 0.588046 0.596222 0.607217 0.657035 0.670604 0.701958 0.709080 0.753989 0.817642 0.869847 0.893559 0.903728 0.949079 0.976011 0.981347 1.055041 1.089549 1.103517 1.110795 1.140829 1.189272 1.251442 1.273588 1.359977 1.439775 5.078869 5.118727 5.169029 7.404279 22.283494 22.499252 22.554113 22.579237 22.622317 22.664822 22.679849 22.764770 31.488158 191.656364</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">121.096040 22.047400 15.954462 15.953106 15.952786 15.955271 15.954913 15.956407 15.956025 15.955684 18.393954 17.455517 17.460943 17.473598 1.825601 1.581964 1.814192 1.728347 1.653588 1.912581 1.575557 1.604587 1.364018 1.406305 1.505686 1.442143 1.218852 0.962659 1.402303 1.253005 1.022008 1.546490 1.517432 1.795907 1.247764 1.264466 1.989352 1.331719 1.644700 1.657650 1.512381 2.329471 1.655226 2.432719 1.193499 1.759049 1.200884 1.197397 1.172399 1.220474 0.987979 1.321316 1.091411 1.050263 1.374192 1.476327 1.564064 1.242425 1.151072 1.079546 1.310316 1.311588 1.414622 1.385861 2.184336 1.626080 1.910433 1.752734 1.491728 2.177258 2.200104 1.568206 1.885957 1.925483 2.322145 1.493028 2.410313 2.733712 1.628576 2.311459 2.914656 2.175389 2.323873 2.200233 2.443431 2.904356 2.271225 2.279795 2.504528 2.767600 2.120202 2.442141 2.776370 3.070327 2.939370 2.910600 2.995636 2.966474 2.528143 2.837073 2.712012 2.865593 2.939272 2.587656 2.760531 2.802056 3.933537 2.877315 13.834896 13.882093 13.860778 29.759879 57.411495 57.413313 57.404838 57.407574 57.390802 57.397247 57.391220 57.381919 80.066037 495.241407</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.583546624974D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT602S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:34:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.482618 -0.418623 0.326869 -0.400335 0.171867 -0.373956 -0.267848 -0.767793 -0.229457 -0.221121 0.248706 0.250118 0.261488 0.231127 0.230961 0.236453 0.238924</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-9.92746 -9.92657 -9.92492 -9.92074 -9.90606 -7.72480 -5.74786 -5.74282 -5.73488 -0.87327 -0.78963 -0.72584 -0.69856 -0.67911 -0.63332 -0.57764 -0.54694 -0.50940 -0.44848 -0.43997 -0.42274 -0.40677 -0.39741 -0.37925 -0.35781 -0.35581 -0.33661 -0.32577 -0.30658 -0.30643 -0.26314 -0.24150 -0.23411 -0.20943</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08126 -0.04887 -0.04341 -0.00592 0.03174 0.09033 0.09473 0.10551 0.11879 0.12936 0.13248 0.13795 0.16714 0.17455 0.19084 0.20729 0.23628 0.24239 0.24587 0.24731 0.26992 0.27051 0.29872 0.32117 0.32521 0.32581 0.34475 0.35700 0.36310 0.37807 0.37851 0.39047 0.39742 0.40462 0.41183 0.43531 0.44854 0.46151 0.48563 0.49498 0.50275 0.52231 0.55922 0.58803 0.58805 0.59622 0.60722 0.65703 0.67060 0.70196 0.70908 0.75399 0.81764 0.86985 0.89356 0.90373 0.94908 0.97601 0.98135 1.05504 1.08955 1.10352 1.11079 1.14083 1.18927 1.25144 1.27359 1.35998 1.43978 5.07887 5.11873 5.16903 7.40428 22.28349 22.49925 22.55411 22.57924 22.62232 22.66482 22.67985 22.76477 31.48816 191.65636</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-88.12468 -14.02814 -9.95654 -9.95016 -9.93176 -9.92746 -9.92657 -9.92492 -9.92074 -9.90606 -7.72480 -5.74786 -5.74282 -5.73488 -0.87327 -0.78963 -0.72584 -0.69856 -0.67911 -0.63332 -0.57764 -0.54694 -0.50940 -0.44848 -0.43997 -0.42274 -0.40677 -0.39741 -0.37925 -0.35781 -0.35581 -0.33661 -0.32577 -0.30658 -0.30643 -0.26314 -0.24150 -0.23411 -0.20943 -0.08126 -0.04887 -0.04341 -0.00592 0.03174 0.09033 0.09473 0.10551 0.11879 0.12936 0.13248 0.13795 0.16714 0.17455 0.19084 0.20729 0.23628 0.24239 0.24587 0.24731 0.26992 0.27051 0.29872 0.32117 0.32521 0.32581 0.34475 0.35700 0.36310 0.37807 0.37851 0.39047 0.39742 0.40462 0.41183 0.43531 0.44854 0.46151 0.48563 0.49498 0.50275 0.52231 0.55922 0.58803 0.58805 0.59622 0.60722 0.65703 0.67060 0.70196 0.70908 0.75399 0.81764 0.86985 0.89356 0.90373 0.94908 0.97601 0.98135 1.05504 1.08955 1.10352 1.11079 1.14083 1.18927 1.25144 1.27359 1.35998 1.43978 5.07887 5.11873 5.16903 7.40428 22.28349 22.49925 22.55411 22.57924 22.62232 22.66482 22.67985 22.76477 31.48816 191.65636</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   N  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">3   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">4   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">5   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">6   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">7   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">8   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">9   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">10  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">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="122">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="122">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="122">0.74114 1.22719 0.97963 1.00590 1.10870 0.85915 1.78783 1.79600 1.80902 0.21239 0.21091 0.20925 0.56551 0.67275 0.83409 0.26510 0.49041 0.88360 1.16029 0.82976 0.91702 0.93310 1.02004 0.85889 0.87529 0.33632 0.10667 0.33786 1.17434 0.81386 0.75323 0.44121 0.90540 0.90454 0.80999 -0.04548 -0.32334 0.21259 1.17441 0.81383 0.73945 0.71376 0.91333 0.87529 0.79694 0.02929 0.02773 0.28228 1.17445 0.81392 0.77415 0.32113 0.90380 0.87798 0.76566 0.04969 -0.08849 0.21242 1.17439 0.81402 0.75300 0.55600 0.92035 0.93463 0.75431 0.05551 0.15827 0.24394 1.17436 0.81412 0.75106 0.53836 0.89988 0.94570 0.77284 -0.01279 0.14532 0.22872 1.17418 0.81433 0.72547 0.71546 0.92728 0.88193 0.92877 0.22123 0.16978 0.19741 1.17440 0.81416 0.75483 0.52041 0.92278 0.92344 0.76124 0.04385 0.06690 0.24854 1.17444 0.81416 0.75824 0.52291 0.93971 0.90817 0.74778 0.14865 -0.03524 0.24259 0.51487 0.24102 0.51382 0.23955 0.50568 0.23438 0.50605 0.26086 0.50606 0.26089 0.51510 0.25392 0.51496 0.25190</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.341434 -0.375239 0.353662 -0.366313 0.195311 -0.364422 -0.257573 -0.755844 -0.230553 -0.221412 0.244104 0.246629 0.259942 0.233088 0.233057 0.230985 0.233146</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">1.01121008e+00 -8.77218156e-01 -1.19602903e-04</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">2.5702 -2.2297 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.1575 -59.3767 -69.2722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.4982 0.0005 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1113 4.8921 -5.0034 6.4982 0.0005 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.9967 -43.9954 0.0101 16.4950 -26.2067 0.0027 3.8086 -14.4888 0.0035 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1213.0072 -795.0874 -84.5918 62.0521 -0.0006 33.8062 -0.0450 0.0156 -0.0527 -324.3264 -241.5012 -159.3428 -0.0078 0.0032 12.5607</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">-761.2846144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.257E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.053E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0827497,3.6371509,-3.7199006,4.8312705,0.000403,0.001442</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0112101 -0.8772182 -0.0001196</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="-1.06486468"
                        y3="2.13524102"
                        z3="0.00027419">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000921445 -0.000546841 -0.000007118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000266858 0.000382564 0.000010770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000075135 -0.000683567 -0.000000418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001055754 0.001210322 0.000003072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012175 -0.000369342 -0.000004719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030296 0.000078513 -0.000000322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000258754 -0.000124693 0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000058189 0.000061614 -0.000003570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000050819 -0.000123061 -0.000000211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000053411 0.000237290 0.000000875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003174 -0.000057142 0.000000249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007373 0.000062199 -0.000000755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000055290 0.000012112 -0.000000155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005022 -0.000040827 -0.000039980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003455 -0.000038279 0.000041233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005630 -0.000074245 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000051365 0.000013382 -0.000000680</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.28250039"
                        y3="0.76443602"
                        z3="-0.00001797"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.16771339"
                        y3="-0.36493272"
                        z3="-0.0001268"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.32685052"
                        y3="0.9753266"
                        z3="0.00004971"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.62907681"
                        y3="-0.40729947"
                        z3="-0.00012202"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75177257"
                        y3="-1.44726021"
                        z3="-0.00029704"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.70997496"
                        y3="1.25411986"
                        z3="0.00006425"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44321923"
                        y3="-1.67783331"
                        z3="-0.00030372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13231435"
                        y3="-1.1773327"
                        z3="-0.00028746"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.60674486"
                        y3="0.16466681"
                        z3="-0.00010723"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.38448369"
                        y3="-2.47934202"
                        z3="-0.00044646"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.08407608"
                        y3="2.28247188"
                        z3="0.00022413"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.51723956"
                        y3="-1.43687527"
                        z3="0.00028616"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.21790847"
                        y3="-2.28890732"
                        z3="-0.89393411"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.21706866"
                        y3="-2.28972702"
                        z3="0.89254873"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.8513312"
                        y3="-2.00319105"
                        z3="-0.00041852"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.68524296"
                        y3="0.35653889"
                        z3="-0.00008583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080321</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7NS)]</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">#pfreq=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="-1.06486"
                        y3="2.13524"
                        z3="0.00027"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.2825"
                        y3="0.76444"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.16771"
                        y3="-0.36493"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.32685"
                        y3="0.97533"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.62908"
                        y3="-0.4073"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75177"
                        y3="-1.44726"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.70998"
                        y3="1.25412"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.44322"
                        y3="-1.67783"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13231"
                        y3="-1.17733"
                        z3="-0.00029"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.60675"
                        y3="0.16467"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.38448"
                        y3="-2.47934"
                        z3="-0.00045"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.08408"
                        y3="2.28247"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.51724"
                        y3="-1.43688"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.21791"
                        y3="-2.28891"
                        z3="-0.89393"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.21707"
                        y3="-2.28973"
                        z3="0.89255"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.85133"
                        y3="-2.00319"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.68524"
                        y3="0.35654"
                        z3="-0.00009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</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/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/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-18063.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=000080321-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080321</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">31.9720718 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.001254 0.000313 0.004224 0.001145</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.075455e-06</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">550.3111854004</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">39</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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="-1.064865"
                                 y3="2.135241"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.2825"
                                 y3="0.764436"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.167713"
                                 y3="-0.364933"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.326851"
                                 y3="0.975327"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.629077"
                                 y3="-0.407299"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.751773"
                                 y3="-1.44726"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.709975"
                                 y3="1.25412"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.443219"
                                 y3="-1.677833"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.132314"
                                 y3="-1.177333"
                                 z3="-0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.606745"
                                 y3="0.164667"
                                 z3="-0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.384484"
                                 y3="-2.479342"
                                 z3="-0.000446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.084076"
                                 y3="2.282472"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.51724"
                                 y3="-1.436875"
                                 z3="0.000286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.217908"
                                 y3="-2.288907"
                                 z3="-0.893934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.217069"
                                 y3="-2.289727"
                                 z3="0.892549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.851331"
                                 y3="-2.003191"
                                 z3="-0.000419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.685243"
                                 y3="0.356539"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 1.833505 0.000000 2.656267 2.397457 0.000000 1.811705 2.617859 1.428597 0.000000 2.604390 1.341613 1.461978 2.395268 0.000000 4.016776 3.754785 1.420171 2.459570 2.598070 0.000000 2.911376 4.022393 2.479323 1.410942 3.729555 2.866288 0.000000 4.054552 2.447552 2.627096 3.835694 1.509001 3.203301 5.083834 0.000000 4.603814 4.822971 2.439286 2.809563 3.839403 1.406682 2.467860 4.602825 0.000000 4.166999 4.925895 2.824552 2.419729 4.274264 2.457484 1.411065 5.375588 1.423393 0.000000 4.836837 4.199393 2.185325 3.455150 2.889254 1.095488 3.961776 2.939102 2.179481 3.453871 0.000000 3.152381 4.622923 3.475530 2.190084 4.585016 3.960547 1.094285 6.015016 3.460141 2.181348 5.056035 0.000000 4.332915 2.523956 3.516872 4.538255 2.150625 4.269026 5.879220 1.100719 5.655513 6.329939 4.038587 6.723711 0.000000 4.658562 3.182163 2.950232 4.234410 2.164733 3.213403 5.364750 1.105781 4.578060 5.486003 2.758085 6.340670 1.792722 0.000000 4.658763 3.182588 2.949841 4.234225 2.164747 3.212623 5.364425 1.105778 4.577304 5.485441 2.757077 6.340433 1.792745 1.786483 0.000000 5.697650 5.832322 3.434897 3.904429 4.756146 2.171912 3.451488 5.304537 1.095001 2.181612 2.512380 4.353802 6.393701 5.155307 5.154432 0.000000 5.072209 5.981667 3.919922 3.414922 5.368933 3.443681 2.169639 6.457299 2.182740 1.095433 4.351693 2.504587 7.422405 6.530279 6.529687 2.502745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7NS</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="-1.057805"
                                 y3="-1.857957"
                                 z3="-0.00033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.163542"
                                 y3="-0.395395"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.033724"
                                 y3="0.563678"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.421051"
                                 y3="-0.811411"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.419747"
                                 y3="0.72116"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.035702"
                                 y3="1.57012"
                                 z3="0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.77788"
                                 y3="-1.198413"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.131155"
                                 y3="2.051942"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.390656"
                                 y3="1.19216"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.757775"
                                 y3="-0.183075"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.75095"
                                 y3="2.627953"
                                 z3="0.00039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.069717"
                                 y3="-2.253065"
                                 z3="-0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.220834"
                                 y3="1.896436"
                                 z3="-0.000342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.858355"
                                 y3="2.643344"
                                 z3="0.893878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.857454"
                                 y3="2.644096"
                                 z3="-0.892605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.172563"
                                 y3="1.958742"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.817782"
                                 y3="-0.459403"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8109092 1.1416706 0.7033567</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= 3081 NPrTT= 15455 LenC2= 2944 LenP2D= 10485.</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= 122 RedAO= T EigKep= 7.72D-04 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17.</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">-761.064274249082</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.064335154230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060905148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.259811566304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195476412074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.259760526354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051039950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.277910612822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018150086469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284158119030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006247506208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284525806787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367687756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284556096952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030290166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284560678593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004581641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612585088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051906495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612544374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612622675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612737666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612744168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612744737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612744829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-761.284612744836</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">-761.284612744836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-761.284612745</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.583544734846e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.890052735399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.201024637697e+02</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=29190525.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64900 IEndB=       64900 NGot=   402653184 MDV=   374437029</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437029 LenY=   374421704</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=   7503 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652888 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=29181975.</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= 7503 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 3.62D+02 1.31D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.50D+02 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 7.50D-01 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 4.40D-04 2.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.96D-07 5.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 1.20D-11 3.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.87D-15 8.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 255 with 54 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 103.99 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">141.371 3.019 123.991 0.002 0.012 46.606</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.223 23.440 287.728 0.007 0.034 70.037</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">PT427.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T00:36:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-88.12469 -14.02814 -9.95655 -9.95016 -9.93177 -9.92747 -9.92657 -9.92493 -9.92075 -9.90607 -7.72480 -5.74786 -5.74282 -5.73488 -0.87327 -0.78964 -0.72584 -0.69856 -0.67911 -0.63332 -0.57764 -0.54695 -0.50941 -0.44848 -0.43998 -0.42275 -0.40677 -0.39742 -0.37925 -0.35781 -0.35582 -0.33661 -0.32577 -0.30658 -0.30644 -0.26314 -0.24150 -0.23411 -0.20942</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="83">-0.08127 -0.04887 -0.04342 -0.00592 0.03173 0.09032 0.09472 0.10550 0.11879 0.12935 0.13247 0.13795 0.16714 0.17454 0.19082 0.20729 0.23626 0.24238 0.24585 0.24729 0.26989 0.27045 0.29871 0.32115 0.32520 0.32582 0.34470 0.35699 0.36307 0.37804 0.37852 0.39046 0.39743 0.40453 0.41183 0.43525 0.44855 0.46149 0.48563 0.49500 0.50270 0.52228 0.55922 0.58803 0.58804 0.59623 0.60723 0.65701 0.67063 0.70196 0.70908 0.75400 0.81768 0.86985 0.89356 0.90373 0.94908 0.97595 0.98137 1.05504 1.08956 1.10351 1.11076 1.14085 1.18927 1.25141 1.27359 1.35997 1.43978 5.07883 5.11871 5.16901 7.40425 22.28349 22.49924 22.55411 22.57923 22.62231 22.66482 22.67984 22.76476 31.48816 191.65636</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">S N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.341444 -0.375216 0.353642 -0.366385 0.195213 -0.364378 -0.257508 -0.755847 -0.230567 -0.221388 0.244117 0.246637 0.259948 0.233091 0.233060 0.230999 0.233137</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.341444 -0.375216 0.353642 -0.366385 0.195213 -0.120261 -0.010871 -0.029748 0.000432 0.011749</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">1.07714727e+00 7.94819229e-01 1.20252519e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.41371078e+02 3.01867751e+00 1.23990814e+02 2.18638376e-03 1.23073354e-02 4.66064529e+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">-4.4687 -1.7580 -0.0020 -0.0020 -0.0016 8.0821 122.9990 144.4541 196.5054</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">122.9761 144.4443 196.5045 226.7340 260.3835 364.8322 421.0624 482.0314 485.2336 501.6722 524.3831 608.3032 664.5051 687.5679 732.0741 755.2254 768.2322 864.8108 951.1029 990.1902 992.3693 1019.0555 1026.7349 1038.2663 1094.8975 1135.3524 1176.1181 1264.8610 1345.7957 1388.0623 1396.3228 1407.0603 1440.7950 1451.9067 1465.1551 1489.7474 1570.6751 1599.7092 2985.7944 3066.4559 3118.7121 3133.4541 3143.1016 3157.3154 3170.7680</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">1.0787 3.1086 5.2665 3.0890 4.9737 6.3310 3.0959 9.5351 4.5327 6.2200 5.8244 3.6863 7.6481 6.9861 2.6593 5.5431 1.5403 1.3526 1.3773 1.3241 1.7848 2.4748 5.1563 1.5130 2.9321 1.4993 1.0914 1.4942 3.1682 1.5545 4.7745 2.4230 1.6718 2.7834 1.0455 1.8889 6.4791 6.6385 1.0375 1.0981 1.0981 1.0855 1.0897 1.0952 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0096 0.0382 0.1198 0.0936 0.1987 0.4965 0.3234 1.3053 0.6288 0.9223 0.9436 0.8037 1.9898 1.9459 0.8397 1.8628 0.5356 0.5960 0.7341 0.7649 1.0356 1.5142 3.2026 0.9610 2.0710 1.1387 0.8895 1.4084 3.3808 1.7646 5.4847 2.8263 2.0447 3.4570 1.3224 2.4699 9.4175 10.0092 5.4496 6.0839 6.2926 6.2794 6.3425 6.4325 6.5188</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">0.7850 0.8837 0.5143 1.9456 5.2669 0.2374 3.8080 1.9603 8.9848 8.1175 3.6171 4.3191 5.2533 11.9551 19.5054 0.0012 72.5514 0.3520 1.3489 0.0142 5.9602 9.4170 4.1226 2.3619 6.7980 3.7733 1.5004 2.8527 31.6786 17.8799 1.5830 12.0627 32.8834 1.9972 18.4213 3.9312 1.2193 14.8767 16.6529 16.4625 7.3948 0.0724 5.9917 18.3269 21.1811</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.50 0.42 0.27 -0.35 -0.42 -0.27 -0.35 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 0.00 -0.21 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.36 0.00 0.00 -0.35 0.00 0.00 -0.49 -0.24 0.05 -0.18 0.24 -0.05 -0.18 0.00 0.00 0.17 0.00 0.00 -0.32 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 0.24 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 -0.23 0.00 0.00 -0.12 -0.10 -0.14 0.15 0.10 0.14 0.15 0.00 0.00 0.55 0.00 0.00 0.40 -0.04 -0.06 0.00 -0.04 -0.01 0.00 -0.02 -0.09 0.00 0.00 -0.08 0.00 0.01 -0.05 0.00 -0.12 -0.01 0.00 0.04 0.03 0.00 0.30 0.09 0.00 -0.10 0.10 0.00 -0.03 0.12 0.00 -0.23 -0.04 0.00 0.14 0.06 0.00 0.26 0.40 0.00 0.47 0.02 0.00 0.47 0.02 0.00 -0.15 0.15 0.00 -0.02 0.18 0.00 0.00 0.00 0.18 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.23 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.52 0.30 -0.21 0.22 -0.30 0.21 0.22 0.00 0.00 0.14 0.00 0.00 -0.19 0.30 -0.02 0.00 -0.05 -0.08 0.00 -0.12 0.12 0.00 -0.09 0.15 0.00 -0.13 0.00 0.00 -0.05 0.05 0.00 -0.20 -0.05 0.00 0.10 0.14 0.00 -0.10 -0.13 0.00 -0.15 -0.15 0.00 0.09 0.09 0.00 -0.37 -0.09 0.00 0.05 0.47 0.00 0.29 0.06 0.00 0.29 0.06 0.00 -0.02 -0.21 0.00 -0.16 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 0.61 0.00 0.00 0.61 0.00 0.00 0.03 0.03 -0.08 0.05 -0.03 0.08 0.05 0.00 0.00 -0.02 0.00 0.00 -0.22 0.06 0.38 0.00 0.15 -0.05 0.00 0.01 -0.14 0.00 0.12 -0.09 0.00 0.12 -0.07 0.00 -0.24 -0.03 0.00 0.07 -0.23 0.00 0.08 -0.20 0.00 -0.30 -0.07 0.00 -0.14 -0.05 0.00 -0.34 -0.07 0.00 0.10 -0.21 0.00 0.11 -0.36 0.00 -0.02 -0.15 0.00 -0.02 -0.15 0.00 -0.30 -0.08 0.00 -0.08 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 0.37 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.17 0.00 0.00 -0.32 0.00 0.00 -0.21 0.00 0.00 0.09 0.08 -0.16 0.08 -0.08 0.16 0.08 0.00 0.00 0.41 0.00 0.00 -0.54 -0.08 -0.05 0.00 0.20 -0.06 0.00 0.13 0.14 0.00 -0.14 0.08 0.00 0.20 -0.09 0.00 0.09 0.25 0.00 -0.25 0.02 0.00 0.15 -0.25 0.00 0.03 0.10 0.00 -0.25 0.01 0.00 0.07 0.24 0.00 -0.25 0.03 0.00 0.17 -0.35 0.00 0.10 -0.22 0.00 0.10 -0.22 0.00 0.21 -0.08 0.00 -0.29 -0.12 0.00 -0.08 0.15 0.00 -0.15 -0.27 0.00 -0.09 0.08 0.00 0.01 0.16 0.00 -0.20 -0.22 0.00 0.11 -0.01 0.00 0.03 0.12 0.00 0.11 -0.16 0.00 0.14 -0.03 0.00 0.18 -0.02 0.00 0.27 0.04 0.00 -0.09 0.09 0.00 0.05 0.30 0.00 0.37 -0.25 -0.02 0.37 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000056404 0.000008787 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000017647 -0.000071271 -0.000049813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000018499 -0.000068917 0.000050561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000011223 -0.000067793 0.000000021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000063436 0.000028567 -0.000000670</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.2825"
                        y3="0.764436"
                        z3="-0.000018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.167713"
                        y3="-0.364933"
                        z3="-0.000127"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.326851"
                        y3="0.975327"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.629077"
                        y3="-0.407299"
                        z3="-0.000122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.751773"
                        y3="-1.44726"
                        z3="-0.000297"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.709975"
                        y3="1.25412"
                        z3="0.000064"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.443219"
                        y3="-1.677833"
                        z3="-0.000304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.132314"
                        y3="-1.177333"
                        z3="-0.000287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.606745"
                        y3="0.164667"
                        z3="-0.000107"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.384484"
                        y3="-2.479342"
                        z3="-0.000446"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.084076"
                        y3="2.282472"
                        z3="0.000224"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.51724"
                        y3="-1.436875"
                        z3="0.000286"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.217908"
                        y3="-2.288907"
                        z3="-0.893934"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.217069"
                        y3="-2.289727"
                        z3="0.892549"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.851331"
                        y3="-2.003191"
                        z3="-0.000419"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.685243"
                        y3="0.356539"
                        z3="-0.000086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7NS/c1-6-7-4-2-3-5-8(7)10-9-6/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,6,7,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2/rA:17SN2C3C3C3C3C3CC3C3HHHHHHH/rB:s1;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
