<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224667</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.13651"
                        y3="0.94525"
                        z3="-0.40766"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.23104"
                        y3="2.60155"
                        z3="0.43828"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.30411"
                        y3="-1.48307"
                        z3="0.3092"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.02122"
                        y3="0.29824"
                        z3="0.58521"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.80203"
                        y3="-1.4158"
                        z3="-1.42309"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.34223"
                        y3="0.12565"
                        z3="0.17571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.84898"
                        y3="-1.19915"
                        z3="0.07676"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.1678"
                        y3="1.22268"
                        z3="-0.11631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1817"
                        y3="-1.37689"
                        z3="-0.31171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.01288"
                        y3="-2.39761"
                        z3="0.39356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49325"
                        y3="1.01336"
                        z3="-0.50246"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.00276"
                        y3="-0.28235"
                        z3="-0.60083"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.71727"
                        y3="1.50823"
                        z3="0.65112"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17377"
                        y3="1.34842"
                        z3="1.05849"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.01488"
                        y3="-0.85403"
                        z3="-0.44851"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.54463"
                        y3="-0.58299"
                        z3="0.75767"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.77611"
                        y3="2.24354"
                        z3="-0.04339"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.58699"
                        y3="-2.38504"
                        z3="-0.38954"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.05836"
                        y3="-2.25348"
                        z3="0.17086"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.09071"
                        y3="-2.65622"
                        z3="1.46025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32832"
                        y3="-3.28132"
                        z3="-0.17713"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.12747"
                        y3="1.86994"
                        z3="-0.72652"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.03541"
                        y3="-0.44355"
                        z3="-0.90119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.55385"
                        y3="2.31925"
                        z3="1.45498"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.3195"
                        y3="0.60746"
                        z3="1.87243"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.3845"
                        y3="-0.87919"
                        z3="-2.04699"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.79984"
                        y3="-2.4184"
                        z3="-1.56049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.18419999999992</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/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/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-7003.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=000224667.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000224667</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 15 13 15 6 13 16 15 26 27 7 8 9 10 11 17 12 18 19 20 21 12 22 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7997 1.8038 1.2153 1.2145 1.434 1.3975 1.0394 1.373 1.0082 1.012 1.4219 1.4037 1.3995 1.4952 1.3963 1.0959 1.3985 1.0893 1.1036 1.1003 1.0982 1.3958 1.0891 1.0875 1.5208 1.1154 1.1103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">14 6 6 13 15 15 26 4 4 7 6 6 9 6 6 11 7 7 12 7 7 7 19 19 20 8 8 12 9 9 11 2 2 4 1 1 1 13 13 24 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">15 13 16 16 26 27 27 7 8 8 9 10 10 11 17 17 12 18 18 19 20 21 20 21 21 12 22 22 11 23 23 4 14 14 13 24 25 24 25 25 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">101.878 126.2451 115.0958 118.3896 123.5538 120.0342 116.3941 118.0909 121.6372 120.2712 118.4923 122.1927 119.3081 119.9116 120.264 119.8244 121.1364 119.4495 119.4141 113.2879 110.7454 111.9781 107.156 106.2019 107.1163 120.3426 119.4564 120.2009 119.8456 119.9078 120.2465 124.8465 121.6413 113.4948 108.5205 107.594 112.1788 109.2746 113.0911 105.9937 122.8174 112.6778 124.5043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">15 15 15 14 14 13 13 16 16 6 6 16 16 26 26 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 17 17 7 7 18 18 8 8 22 22 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">14 14 14 15 15 6 6 6 6 13 13 13 13 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">13 24 25 3 5 7 8 7 8 2 14 2 14 1 3 1 3 9 10 9 10 11 17 11 17 12 18 12 18 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 23 1 24 25 1 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-88.0726 153.7998 37.6053 6.6711 -173.5828 175.3435 -4.9635 1.4406 -178.8663 4.3836 -177.1219 178.1065 -3.399 0.027 179.7681 -178.3774 1.3637 179.4915 0.4581 -0.206 -179.2393 -179.5287 0.5276 0.1578 -179.786 0.1419 -179.8087 179.2038 -0.7468 -31.2946 89.132 -151.3797 149.6797 -89.8937 29.5946 -0.0417 179.9511 179.9023 -0.1048 -0.0287 179.9808 179.9218 -0.0686 -0.0235 179.9669 179.9837 -0.0259 -97.5625 19.4931 137.2947 83.8887 -159.0557 -41.2541</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">133</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6382 LenP2D= 20999.</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= 182 RedAO= T EigKep= 6.31D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 133</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="75">0.00198 0.00634 0.00943 0.01110 0.01479 0.01517 0.01568 0.01762 0.01944 0.02037 0.02071 0.02091 0.02099 0.02129 0.02138 0.02143 0.02325 0.03653 0.04457 0.05740 0.06392 0.07054 0.07225 0.07817 0.10934 0.14510 0.14870 0.15684 0.15936 0.15994 0.15998 0.16000 0.16009 0.16021 0.16046 0.16096 0.18958 0.20478 0.21996 0.22252 0.23057 0.23777 0.24530 0.24958 0.25022 0.25315 0.26254 0.26971 0.29413 0.32003 0.32631 0.32798 0.33306 0.33659 0.33880 0.34118 0.34888 0.34910 0.35100 0.39173 0.41405 0.41618 0.43129 0.44360 0.44837 0.45412 0.45773 0.45804 0.46265 0.46562 0.49285 0.62585 0.80653 0.82240 0.97359</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50068007D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00155762 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="123">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="123">3.59281 3.52332 2.39752 2.38942 2.69522 2.62252 1.95078 2.59308 1.92551 1.92726 2.70737 2.68515 2.67193 2.87191 2.66535 2.06218 2.67125 2.07264 2.09127 2.09334 2.08368 2.66808 2.07058 2.07000 2.90087 2.07714 2.08370 1.70950 2.23762 2.04401 1.99938 2.12991 2.06754 2.08573 2.05199 2.12962 2.10158 2.06177 2.12166 2.09969 2.09240 2.07698 2.11379 2.12598 2.06862 2.08857 1.96617 1.95369 1.92621 1.86221 1.87637 1.87472 2.10321 2.08089 2.09909 2.08139 2.09688 2.10491 2.19758 2.10417 1.98128 1.98579 1.82094 1.85421 1.89559 1.96918 1.93268 2.15090 1.96795 2.16432 -1.52652 2.69377 0.65059 0.14295 -3.00458 -3.06542 0.07377 0.15156 -2.99244 0.01177 3.13469 3.07959 -0.08068 0.05169 -3.09589 -3.09518 0.04042 -3.13424 0.01976 0.00971 -3.11947 3.13585 -0.01131 -0.00821 3.12782 -0.00425 -3.14068 3.12509 -0.01134 -1.06179 1.03690 3.12397 2.09248 -2.09201 -0.00495 0.00101 -3.14085 -3.13490 0.00643 -0.00276 -3.14040 3.13361 -0.00403 0.00443 -3.14113 -3.13689 0.00073 -1.72714 0.29233 2.44194 1.43202 -2.83169 -0.68208</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="123">-0.00010 0.00001 0.00003 -0.00003 0.00006 -0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00013 0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00006 -0.00004 0.00001 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="123">0.00010 -0.00011 -0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00007 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00004 0.00003 -0.00007 0.00003 -0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00006 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00007 -0.00008 -0.00001 -0.00005 0.00011 0.00005 -0.00003 0.00009 -0.00008 -0.00001 -0.00029 -0.00037 -0.00031 0.00053 0.00021 0.00001 -0.00001 0.00027 0.00026 0.00016 -0.00007 -0.00011 -0.00034 0.00015 -0.00017 0.00019 -0.00013 0.00006 -0.00001 0.00008 0.00000 -0.00006 -0.00007 -0.00007 -0.00008 -0.00002 -0.00001 0.00005 0.00007 0.00001 0.00007 0.00006 -0.00007 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00006 0.00000 0.00005 -0.00001 0.00006 0.00000 -0.00024 -0.00023 -0.00016 -0.00003 -0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="123">-0.00045 0.00015 0.00006 0.00003 0.00014 -0.00005 -0.00011 -0.00015 0.00000 0.00000 0.00021 0.00013 0.00005 0.00008 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00037 0.00008 0.00008 -0.00016 0.00004 0.00002 -0.00006 0.00028 -0.00014 -0.00014 0.00006 0.00017 -0.00023 0.00005 -0.00008 0.00003 -0.00001 0.00002 -0.00001 0.00017 -0.00014 0.00012 0.00003 -0.00009 -0.00011 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00026 0.00029 0.00015 -0.00010 0.00035 -0.00047 0.00025 -0.00020 -0.00017 0.00001 0.00015 0.00060 0.00116 0.00128 -0.00008 0.00004 -0.00056 -0.00064 -0.00057 -0.00065 -0.00050 -0.00058 -0.00048 -0.00057 -0.00028 -0.00016 -0.00027 -0.00015 0.00009 0.00004 0.00017 0.00012 0.00002 0.00021 -0.00006 0.00013 -0.00011 -0.00023 -0.00006 -0.00018 0.00227 0.00233 0.00218 0.00222 0.00228 0.00213 -0.00011 0.00005 -0.00031 -0.00015 -0.00006 0.00019 0.00006 0.00031 0.00017 -0.00008 0.00001 -0.00024 -0.00067 -0.00101 -0.00143 -0.00059 -0.00094 -0.00136</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="123">-0.00035 0.00005 0.00003 -0.00002 0.00016 -0.00003 -0.00016 -0.00008 0.00001 0.00001 0.00026 0.00011 0.00005 0.00009 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00003 0.00004 0.00000 0.00002 0.00002 0.00006 -0.00005 0.00032 0.00008 0.00004 -0.00013 0.00008 0.00005 -0.00013 0.00031 -0.00017 -0.00014 0.00005 0.00021 -0.00026 0.00005 -0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00021 -0.00013 0.00013 0.00005 -0.00015 -0.00013 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00020 0.00022 0.00007 -0.00011 0.00030 -0.00036 0.00030 -0.00023 -0.00008 -0.00007 0.00014 0.00031 0.00079 0.00097 0.00045 0.00025 -0.00055 -0.00064 -0.00030 -0.00039 -0.00035 -0.00066 -0.00059 -0.00090 -0.00014 -0.00034 -0.00008 -0.00028 0.00015 0.00003 0.00024 0.00012 -0.00004 0.00014 -0.00013 0.00005 -0.00013 -0.00023 0.00000 -0.00011 0.00227 0.00240 0.00224 0.00215 0.00227 0.00211 -0.00010 0.00005 -0.00029 -0.00014 -0.00010 0.00020 0.00001 0.00031 0.00022 -0.00009 0.00007 -0.00024 -0.00091 -0.00124 -0.00159 -0.00062 -0.00095 -0.00130</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="123">3.59246 3.52336 2.39755 2.38940 2.69538 2.62250 1.95062 2.59300 1.92552 1.92727 2.70762 2.68527 2.67198 2.87200 2.66534 2.06215 2.67123 2.07264 2.09125 2.09338 2.08365 2.66812 2.07059 2.07002 2.90088 2.07720 2.08365 1.70981 2.23769 2.04404 1.99925 2.12999 2.06758 2.08560 2.05230 2.12944 2.10144 2.06181 2.12187 2.09943 2.09245 2.07693 2.11379 2.12597 2.06865 2.08855 1.96638 1.95356 1.92634 1.86226 1.87621 1.87459 2.10324 2.08091 2.09904 2.08141 2.09689 2.10488 2.19755 2.10398 1.98150 1.98586 1.82083 1.85451 1.89523 1.96948 1.93245 2.15082 1.96788 2.16446 -1.52620 2.69456 0.65156 0.14340 -3.00433 -3.06597 0.07313 0.15126 -2.99282 0.01142 3.13403 3.07900 -0.08158 0.05156 -3.09623 -3.09526 0.04014 -3.13409 0.01980 0.00996 -3.11935 3.13581 -0.01116 -0.00834 3.12787 -0.00438 -3.14092 3.12509 -0.01145 -1.05952 1.03930 3.12620 2.09463 -2.08974 -0.00284 0.00091 -3.14080 -3.13518 0.00629 -0.00286 -3.14019 3.13362 -0.00371 0.00465 -3.14122 -3.13683 0.00049 -1.72805 0.29110 2.44035 1.43140 -2.83264 -0.68338</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">0.000135 0.000026 0.007620 0.001558</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">-2.308577e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">14 15 13 15 6 13 16 15 26 27 7 8 9 10 11 17 12 18 19 20 21 12 22 23 14 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9012 1.8645 1.2687 1.2644 1.4262 1.3878 1.0323 1.3722 1.0189 1.0199 1.4327 1.4209 1.4139 1.5197 1.4104 1.0913 1.4136 1.0968 1.1067 1.1077 1.1026 1.4119 1.0957 1.0954 1.5351 1.0992 1.1026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">14 6 6 13 15 15 26 4 4 7 6 6 9 6 6 11 7 7 12 7 7 7 19 19 20 8 8 12 9 9 11 2 2 4 1 1 1 13 13 24 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">15 13 16 16 26 27 27 7 8 8 9 10 10 11 17 17 12 18 18 19 20 21 20 21 21 12 22 22 11 23 23 4 14 14 13 24 25 24 25 25 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">97.947 128.2059 117.1129 114.556 122.0349 118.4611 119.5033 117.5702 122.018 120.4116 118.1305 121.562 120.3036 119.8859 119.0022 121.1111 121.8099 118.5232 119.6663 112.653 111.938 110.3636 106.6968 107.5078 107.4137 120.5048 119.2262 120.269 119.2548 120.1425 120.6023 125.9122 120.5602 113.5189 113.7771 104.3322 106.2384 108.6095 112.8256 110.7345 123.2373 112.7553 124.0065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 15 15 14 14 13 13 16 16 6 6 16 16 26 26 27 27 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 17 17 7 7 18 18 8 8 22 22 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">14 14 14 15 15 6 6 6 6 13 13 13 13 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">13 24 25 3 5 7 8 7 8 2 14 2 14 1 3 1 3 9 10 9 10 11 17 11 17 12 18 12 18 19 20 21 19 20 21 12 22 12 22 11 23 11 23 9 23 9 23 1 24 25 1 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-87.4629 154.3416 37.2762 8.1905 -172.1498 -175.6357 4.2268 8.6835 -171.454 0.6744 179.6042 176.4477 -4.6224 2.9619 -177.3814 -177.3406 2.316 -179.5787 1.1324 0.5564 -178.7325 179.671 -0.6477 -0.4703 179.2109 -0.2437 -179.9478 179.0545 -0.6495 -60.8363 59.4102 178.9901 119.89 -119.8635 -0.2836 0.0579 -179.9573 -179.6164 0.3684 -0.158 -179.9315 179.5427 -0.2308 0.254 -179.9736 -179.7307 0.0417 -98.958 16.7495 139.9131 82.0485 -162.2439</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.136512"
                                 y3="0.945253"
                                 z3="-0.407659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.23104"
                                 y3="2.601552"
                                 z3="0.438283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.304107"
                                 y3="-1.483068"
                                 z3="0.309204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.021224"
                                 y3="0.298243"
                                 z3="0.585209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.802029"
                                 y3="-1.415796"
                                 z3="-1.42309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.342228"
                                 y3="0.125646"
                                 z3="0.175705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.848981"
                                 y3="-1.199149"
                                 z3="0.076756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.167804"
                                 y3="1.22268"
                                 z3="-0.116306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1817"
                                 y3="-1.376887"
                                 z3="-0.311711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.012882"
                                 y3="-2.397608"
                                 z3="0.393556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.493246"
                                 y3="1.013357"
                                 z3="-0.502455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.002762"
                                 y3="-0.282352"
                                 z3="-0.600831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.717274"
                                 y3="1.508233"
                                 z3="0.65112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.173768"
                                 y3="1.348423"
                                 z3="1.058487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.014878"
                                 y3="-0.854026"
                                 z3="-0.448509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.544633"
                                 y3="-0.582992"
                                 z3="0.75767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.776107"
                                 y3="2.243535"
                                 z3="-0.043391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.586991"
                                 y3="-2.385035"
                                 z3="-0.389536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.058356"
                                 y3="-2.253483"
                                 z3="0.170857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.090712"
                                 y3="-2.656216"
                                 z3="1.460248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.328316"
                                 y3="-3.281323"
                                 z3="-0.17713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.127474"
                                 y3="1.869937"
                                 z3="-0.72652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.035413"
                                 y3="-0.443549"
                                 z3="-0.901191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.553853"
                                 y3="2.319253"
                                 z3="1.454976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.319498"
                                 y3="0.607462"
                                 z3="1.872434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.384504"
                                 y3="-0.879188"
                                 z3="-2.046987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.79984"
                                 y3="-2.418402"
                                 z3="-1.56049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.18419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.449741 0.000000 2.665245 4.582400 0.000000 3.333081 2.317508 2.908746 0.000000 2.654913 5.688212 2.291100 4.611473 0.000000 4.590336 2.945205 3.987674 1.434045 5.603175 0.000000 5.448693 4.347703 4.169266 2.449158 5.850674 1.421855 0.000000 5.319551 2.821934 5.244056 2.477610 6.656436 1.403684 2.450342 0.000000 6.732113 5.295022 5.521856 3.724144 7.071715 2.424631 1.399513 2.797127 0.000000 5.388333 5.151790 3.441789 2.893738 5.239039 2.553965 1.495235 3.834096 2.498608 0.000000 6.630785 4.156640 6.363979 3.747786 7.743991 2.423801 2.816785 1.396325 2.417997 4.311580 0.000000 7.246624 5.227020 6.484326 4.235120 7.929412 2.801412 2.436886 2.422180 1.398478 3.795062 1.395760 0.000000 2.700124 1.215347 3.403355 1.397464 4.729483 2.525691 3.774318 2.999026 4.944993 4.279646 4.393645 5.201184 0.000000 1.799724 2.393570 2.931852 2.441376 4.055905 3.825796 4.861731 4.499466 6.163262 4.962824 5.887602 6.600173 1.520810 0.000000 1.803848 4.525171 1.214503 3.370202 1.372953 4.509299 4.904298 5.593144 6.220103 4.394834 6.770946 7.042534 3.473965 2.798086 0.000000 3.226664 3.215847 2.026575 1.039363 4.007481 2.097879 2.563724 3.373663 3.957196 2.418938 4.521141 4.755493 2.101043 2.544589 2.762325 0.000000 5.094316 2.094952 5.537151 2.722076 6.812479 2.172949 3.445551 1.095850 3.892961 4.723732 2.161630 3.413039 2.690718 4.197246 5.719488 3.743900 0.000000 7.503109 6.334721 6.000568 4.601013 7.523648 3.414964 2.155095 3.886432 1.089348 2.690619 3.401559 2.153784 5.896372 7.015827 6.777325 4.651210 4.982246 0.000000 4.476789 4.865460 2.378251 2.585415 4.154212 2.760781 2.181378 4.137869 3.391055 1.103593 4.872317 4.579688 3.849069 4.270431 3.329131 1.836125 4.861515 3.690515 0.000000 5.859102 5.516844 3.771734 3.275809 5.813019 3.074421 2.147572 4.323365 3.024690 1.100349 4.805220 4.285244 4.611522 5.182217 4.873101 2.732440 5.170905 3.118758 1.773437 0.000000 6.152380 6.117070 4.082247 3.900732 5.599379 3.425219 2.161249 4.581974 2.660831 1.098241 4.820481 4.040546 5.273546 5.935140 4.982846 3.415081 5.544588 2.439275 1.760798 1.768678 0.000000 7.329543 4.570413 7.326705 4.626289 8.611520 3.407955 3.905902 2.152117 3.407113 5.400666 1.089119 2.159560 5.049783 6.569922 7.649213 5.481630 2.476927 4.302379 5.943825 5.872814 5.888344 0.000000 8.303776 6.229154 7.510939 5.322520 8.906067 3.888869 3.417698 3.408159 2.157512 4.655692 2.158667 1.087460 6.269971 7.682694 8.073450 5.823073 4.310373 2.475699 5.511046 5.102250 4.724383 2.491401 0.000000 2.386792 2.551238 3.979047 3.354875 4.877684 4.650580 5.802033 5.095630 7.048347 6.008077 6.488783 7.347373 2.162628 1.115428 3.729008 3.598087 4.582509 7.952516 5.365294 6.167510 7.007243 7.042793 8.413178 0.000000 2.445494 3.224103 2.610410 2.652287 4.141491 4.064391 4.885133 4.946661 6.242701 4.724646 6.292284 6.846881 2.206834 1.110302 2.829537 2.410399 4.808441 6.997011 4.024069 4.738251 5.712259 7.064832 7.930469 1.777476 0.000000 2.751993 5.961827 3.200681 5.230011 1.008203 6.224589 6.593102 7.146896 7.778581 6.115033 8.247803 8.531929 5.140830 4.415153 2.105146 4.764288 7.191587 8.280063 5.052037 6.740661 6.473247 9.041852 9.499340 5.083803 4.672926 0.000000 3.617070 6.475443 2.570569 5.124658 1.011979 5.993948 6.006358 7.138342 7.168410 5.194326 8.129300 8.146426 5.460027 4.867455 2.073630 4.397609 7.424718 7.479139 4.125950 5.753165 5.381106 9.051390 9.077247 5.752468 4.809598 1.716884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9378838 0.3275047 0.2634687</array>
                  </module>
               </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 x3="2.295549"
                                 y3="0.450664"
                                 z3="1.77982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.656654"
                                 y3="-0.882764"
                                 z3="-1.8993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.896799"
                                 y3="-2.432962"
                                 z3="-1.550908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.18419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.673621 0.000000 2.767538 4.676112 0.000000 3.491014 2.366645 2.919892 0.000000 2.708930 5.925884 2.328620 4.731824 0.000000 4.782578 3.015521 3.987363 1.426249 5.771717 0.000000 5.643164 4.423259 4.147958 2.445040 6.026150 1.432677 0.000000 5.537728 2.912214 5.267802 2.490411 6.856144 1.420923 2.476405 0.000000 6.952985 5.387037 5.510595 3.731017 7.277248 2.441699 1.413922 2.818705 0.000000 5.531859 5.208870 3.383003 2.888538 5.362921 2.577111 1.519749 3.877984 2.545056 0.000000 6.873188 4.263012 6.388077 3.769503 7.971555 2.450629 2.848988 1.410442 2.437671 4.368499 0.000000 7.497421 5.341456 6.499257 4.260944 8.164413 2.835183 2.470697 2.450400 1.413563 3.857082 1.411885 0.000000 2.885226 1.268712 3.432879 1.387779 4.878636 2.531499 3.775269 3.041252 4.965238 4.255856 4.448707 5.252829 0.000000 1.901235 2.438551 2.945561 2.445938 4.114968 3.834164 4.850434 4.551456 6.173756 4.904917 5.949976 6.650536 1.535073 0.000000 1.864458 4.706579 1.264424 3.467116 1.372199 4.630233 5.023664 5.736978 6.358194 4.470431 6.931308 7.206260 3.587526 2.840964 0.000000 3.263666 3.228283 1.973990 1.032307 4.009542 2.107571 2.588952 3.392366 3.993441 2.443798 4.554569 4.802361 2.045074 2.475883 2.753990 0.000000 5.285258 2.173718 5.552563 2.718192 6.984976 2.171049 3.457265 1.091258 3.909826 4.745968 2.184206 3.444867 2.729479 4.253157 5.839528 3.732945 0.000000 7.715400 6.426632 5.973423 4.605881 7.719519 3.433443 2.164066 3.915491 1.096796 2.726877 3.431745 2.176200 5.910727 7.012307 6.903329 4.686735 5.006588 0.000000 4.876702 5.233619 2.612652 2.898525 4.363386 2.930164 2.197686 4.274403 3.293665 1.106651 4.914761 4.530504 4.175960 4.614449 3.615626 2.224449 5.030520 3.501240 0.000000 5.454647 5.146449 3.233360 2.886391 5.449506 2.910423 2.189670 4.245611 3.286641 1.107745 4.888205 4.513765 4.124835 4.584478 4.436571 2.336224 4.995507 3.502913 1.776566 0.000000 6.555094 6.264418 4.247739 3.974231 6.096201 3.481730 2.166029 4.642203 2.623560 1.102638 4.853700 4.036076 5.349341 5.995373 5.351636 3.537698 5.604120 2.337955 1.781760 1.781570 0.000000 7.577179 4.679267 7.359818 4.653917 8.848564 3.439317 3.944670 2.167730 3.435050 5.464172 1.095705 2.180266 5.117086 6.649566 7.815841 5.516395 2.509385 4.342872 5.992268 5.962276 5.928960 0.000000 8.567248 6.354674 7.529114 5.356200 9.154595 3.930559 3.457689 3.445139 2.180168 4.724822 2.183566 1.095397 6.332301 7.742911 8.245497 5.877650 4.355502 2.506485 5.422131 5.407233 4.706585 2.521829 0.000000 2.420230 2.550417 3.978342 3.343807 4.908553 4.645393 5.773579 5.142269 7.044074 5.927327 6.548602 7.389811 2.154422 1.099176 3.741574 3.523652 4.644310 7.932181 5.697571 5.547871 7.019666 7.126516 8.467501 0.000000 2.450096 3.275110 2.514996 2.641529 4.045330 4.036786 4.803663 4.982955 6.184134 4.567403 6.326234 6.845912 2.210321 1.102646 2.739934 2.329035 4.869673 6.909585 4.314687 4.045836 5.607861 7.126483 7.935917 1.811686 0.000000 2.770034 6.243213 3.243039 5.382196 1.018934 6.451400 6.834886 7.416817 8.067011 6.290744 8.561646 8.858731 5.323613 4.476680 2.098678 4.777798 7.429605 8.562561 5.295269 6.399922 7.050121 9.370013 9.848311 5.110832 4.570424 0.000000 3.673293 6.676098 2.570175 5.200324 1.019860 6.109744 6.127949 7.283058 7.316675 5.273121 8.297425 8.320317 5.567256 4.901208 2.063225 4.371754 7.545414 7.618601 4.221343 5.404671 5.850219 9.228967 9.262954 5.765527 4.687542 1.761212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9216239 0.3120898 0.2514179</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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6350 LenP2D= 20825.</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= 182 RedAO= T EigKep= 6.75D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27.</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">-1045.03831104704</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.81690388251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.221407164533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.28246625852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.465562376014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.32537173734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042905478815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.39240998941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067038252070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40428372739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011873737989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40550881280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001225085410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40566792779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159114986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40568406254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016134745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584723467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163172137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584662298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000611693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584769458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001071598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584777010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584781499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584781807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584781822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584781826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.40584781825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1045.40584782</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.042081004994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.617332421001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.449879965124e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 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">1.46650916e+00 -1.49085100e+00 -4.81925844e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031399946 0.018604204 -0.027188435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025680438 0.067779999 -0.013881011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041226933 -0.041381141 0.045634950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004001738 -0.008455685 -0.001236444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001683098 -0.002556063 -0.003074156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014196719 -0.000932921 0.004681501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001984330 0.000387011 -0.001336785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763880 0.017969620 -0.000377822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505025 -0.002511529 -0.001189128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011032001 -0.007112165 0.001879316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505746 0.006281632 -0.001714226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011695276 -0.002824067 -0.002843684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013218846 -0.062521746 0.021980189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006575820 0.007215683 0.031580390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034604203 0.018045490 -0.037102041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000907607 0.012193597 -0.000574062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177936 -0.004822117 0.000116937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000606396 -0.005007798 -0.000307521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000450762 -0.002630837 -0.000262945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001081477 -0.002013058 0.005054916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002977373 -0.002041998 -0.001561134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384543 0.003581093 -0.000906964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005474965 -0.000899641 -0.001655467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003527614 -0.006198376 -0.007645375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361567 -0.001987110 -0.006999703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987080 0.009079908 -0.003672519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608578 -0.007241986 0.002601222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067779999</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016962112</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">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">-1045.42445196292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42451886965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066906728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42451725907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001610578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42451951182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002252753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456465709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045145273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456473866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456479025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456494958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000159332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456499296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456499326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456499332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456499335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42456499336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1045.42456499</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.041232965105e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.578717993501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431099471234e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 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">
                  <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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-88.117084 -18.783043 -18.737940 -14.060817 -14.033003 -10.055103 -10.007384 -9.948977 -9.943327 -9.911666 -9.896793 -9.894865 -9.894375 -9.890887 -9.889097 -7.718172 -5.741278 -5.736368 -5.727759 -0.992795 -0.949299 -0.870542 -0.857346 -0.767222 -0.743524 -0.694738 -0.674910 -0.642458 -0.615592 -0.579456 -0.562809 -0.534267 -0.523537 -0.505226 -0.477805 -0.447441 -0.440274 -0.422353 -0.405060 -0.402873 -0.396110 -0.388752 -0.376393 -0.370350 -0.360008 -0.358145 -0.345003 -0.340206 -0.328021 -0.304065 -0.302939 -0.294010 -0.271061 -0.261841 -0.253460 -0.238972 -0.211825 -0.201327 -0.187581 -0.066306 -0.052818 -0.025438 -0.021437 -0.010718 0.020381 0.047107 0.083068 0.092528 0.105253 0.111218 0.124072 0.128325 0.142278 0.146048 0.147976 0.148753 0.161119 0.170566 0.179553 0.188503 0.206235 0.209212 0.222622 0.231427 0.244440 0.248616 0.260075 0.268624 0.276516 0.288192 0.290691 0.293879 0.311383 0.314384 0.325448 0.336255 0.354405 0.358525 0.364178 0.371329 0.373249 0.383783 0.388342 0.393203 0.403973 0.410521 0.418121 0.419808 0.424345 0.444065 0.454060 0.461603 0.479402 0.481615 0.503257 0.512187 0.522278 0.529290 0.546617 0.562569 0.585320 0.613354 0.619587 0.629431 0.638634 0.652029 0.667329 0.692131 0.708562 0.720149 0.736525 0.761557 0.783950 0.811300 0.814412 0.852815 0.888273 0.902056 0.916298 0.931408 0.938525 0.956085 0.974409 1.013411 1.016930 1.037905 1.051863 1.064459 1.089275 1.106064 1.131462 1.156122 1.191800 1.214569 1.242528 1.258694 1.299180 1.357694 1.378315 1.428926 1.486004 1.671396 1.696592 5.104375 5.112498 5.190721 7.374010 22.309359 22.332606 22.420609 22.557676 22.589682 22.591284 22.645563 22.670792 22.703878 22.791594 31.406030 31.522268 41.503760 41.549150 191.615369</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">121.096094 29.117321 29.117484 22.046055 22.044089 15.959684 15.958106 15.955237 15.956267 15.955565 15.955068 15.955614 15.956120 15.955600 15.954229 18.392541 17.452859 17.460586 17.472636 2.534741 2.463012 2.128129 2.102130 1.567037 1.887765 1.524409 1.755179 1.739832 1.517693 1.774163 1.666657 1.414408 1.520396 1.620078 1.366673 1.573116 1.607034 1.404122 1.929898 1.449812 1.406489 1.322824 1.248686 1.303411 1.488724 1.392229 2.060178 1.244830 1.589263 1.351998 1.435402 1.424599 2.000381 1.626233 2.349909 2.001635 1.162569 2.358157 1.541526 2.037189 2.224095 1.410897 1.851346 2.184647 1.896063 1.641596 1.539395 1.360413 1.335372 1.683653 1.439445 1.504300 1.433788 1.343259 1.143583 1.156039 1.243675 1.221191 1.291578 1.315082 1.721793 1.715829 1.535358 1.455862 1.268458 1.373971 1.607825 1.356330 1.418378 1.476674 1.511764 1.214205 1.631586 1.385071 1.493475 1.562574 1.875641 2.208310 1.923898 1.618624 1.493544 2.021297 1.644710 2.082517 1.919863 2.298185 1.942951 2.077311 1.916999 2.291219 2.754954 2.027830 2.179961 2.751830 2.847845 2.071707 2.085078 2.155769 2.215413 2.521823 2.538241 2.154928 2.166279 2.752752 2.595886 2.524681 2.296169 2.553343 2.315970 2.870209 2.492924 2.655881 2.592615 2.808884 2.579251 2.575080 3.197573 2.954571 3.061182 2.923253 2.936384 2.845266 3.122640 2.846772 2.833298 2.828232 2.864417 2.974766 2.678228 2.719146 2.807841 2.634225 2.743115 2.973025 2.819022 2.763383 3.252275 2.911966 3.016001 3.524384 3.338625 4.975516 4.989362 13.844400 13.877480 13.882160 29.725901 57.410315 57.398036 57.406841 57.410730 57.387394 57.403478 57.396682 57.396216 57.393732 57.382186 80.073489 80.071621 105.846974 105.845746 495.187843</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.041232965105D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2745.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 02:57:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.238971 -0.211124 -0.216091 -0.464695 -0.585935 0.313405 0.255496 -0.341374 -0.368620 -0.840802 -0.250500 -0.253450 0.249267 -0.880360 -0.014984 0.354786 0.305174 0.232018 0.246119 0.244028 0.234121 0.229154 0.227093 0.310454 0.301969 0.341499 0.344382</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="54">-10.05510 -10.00738 -9.94898 -9.94333 -9.91167 -9.89679 -9.89487 -9.89437 -9.89089 -9.88910 -7.71817 -5.74128 -5.73637 -5.72776 -0.99279 -0.94930 -0.87054 -0.85735 -0.76722 -0.74352 -0.69474 -0.67491 -0.64246 -0.61559 -0.57946 -0.56281 -0.53427 -0.52354 -0.50523 -0.47781 -0.44744 -0.44027 -0.42235 -0.40506 -0.40287 -0.39611 -0.38875 -0.37639 -0.37035 -0.36001 -0.35814 -0.34500 -0.34021 -0.32802 -0.30406 -0.30294 -0.29401 -0.27106 -0.26184 -0.25346 -0.23897 -0.21182 -0.20133 -0.18758</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.06631 -0.05282 -0.02544 -0.02144 -0.01072 0.02038 0.04711 0.08307 0.09253 0.10525 0.11122 0.12407 0.12832 0.14228 0.14605 0.14798 0.14875 0.16112 0.17057 0.17955 0.18850 0.20624 0.20921 0.22262 0.23143 0.24444 0.24862 0.26008 0.26862 0.27652 0.28819 0.29069 0.29388 0.31138 0.31438 0.32545 0.33626 0.35440 0.35853 0.36418 0.37133 0.37325 0.38378 0.38834 0.39320 0.40397 0.41052 0.41812 0.41981 0.42434 0.44407 0.45406 0.46160 0.47940 0.48162 0.50326 0.51219 0.52228 0.52929 0.54662 0.56257 0.58532 0.61335 0.61959 0.62943 0.63863 0.65203 0.66733 0.69213 0.70856 0.72015 0.73653 0.76156 0.78395 0.81130 0.81441 0.85282 0.88827 0.90206 0.91630 0.93141 0.93853 0.95608 0.97441 1.01341 1.01693 1.03790 1.05186 1.06446 1.08927 1.10606 1.13146 1.15612 1.19180 1.21457 1.24253 1.25869 1.29918 1.35769 1.37831 1.42893 1.48600 1.67140 1.69659 5.10438 5.11250 5.19072 7.37401 22.30936 22.33261 22.42061 22.55768 22.58968 22.59128 22.64556 22.67079 22.70388 22.79159 31.40603 31.52227 41.50376 41.54915 191.61537</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-88.11708 -18.78304 -18.73794 -14.06082 -14.03300 -10.05510 -10.00738 -9.94898 -9.94333 -9.91167 -9.89679 -9.89487 -9.89437 -9.89089 -9.88910 -7.71817 -5.74128 -5.73637 -5.72776 -0.99279 -0.94930 -0.87054 -0.85735 -0.76722 -0.74352 -0.69474 -0.67491 -0.64246 -0.61559 -0.57946 -0.56281 -0.53427 -0.52354 -0.50523 -0.47781 -0.44744 -0.44027 -0.42235 -0.40506 -0.40287 -0.39611 -0.38875 -0.37639 -0.37035 -0.36001 -0.35814 -0.34500 -0.34021 -0.32802 -0.30406 -0.30294 -0.29401 -0.27106 -0.26184 -0.25346 -0.23897 -0.21182 -0.20133 -0.18758 -0.06631 -0.05282 -0.02544 -0.02144 -0.01072 0.02038 0.04711 0.08307 0.09253 0.10525 0.11122 0.12407 0.12832 0.14228 0.14605 0.14798 0.14875 0.16112 0.17057 0.17955 0.18850 0.20624 0.20921 0.22262 0.23143 0.24444 0.24862 0.26008 0.26862 0.27652 0.28819 0.29069 0.29388 0.31138 0.31438 0.32545 0.33626 0.35440 0.35853 0.36418 0.37133 0.37325 0.38378 0.38834 0.39320 0.40397 0.41052 0.41812 0.41981 0.42434 0.44407 0.45406 0.46160 0.47940 0.48162 0.50326 0.51219 0.52228 0.52929 0.54662 0.56257 0.58532 0.61335 0.61959 0.62943 0.63863 0.65203 0.66733 0.69213 0.70856 0.72015 0.73653 0.76156 0.78395 0.81130 0.81441 0.85282 0.88827 0.90206 0.91630 0.93141 0.93853 0.95608 0.97441 1.01341 1.01693 1.03790 1.05186 1.06446 1.08927 1.10606 1.13146 1.15612 1.19180 1.21457 1.24253 1.25869 1.29918 1.35769 1.37831 1.42893 1.48600 1.67140 1.69659 5.10438 5.11250 5.19072 7.37401 22.30936 22.33261 22.42061 22.55768 22.58968 22.59128 22.64556 22.67079 22.70388 22.79159 31.40603 31.52227 41.50376 41.54915 191.61537</array>
                        <matrix cols="182"
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">0.74108 1.22729 0.97837 1.00766 1.08823 0.84444 1.80343 1.79133 1.79972 0.21043 0.21179 0.21087 0.75899 0.60990 0.71346 0.77409 0.40582 0.64278 1.13252 0.85919 0.97392 0.86088 1.26859 1.06879 1.03808 0.40896 0.25231 0.38999 1.13249 0.85923 0.96822 0.86287 1.08301 1.20101 1.10341 0.31801 0.36561 0.36302 1.15914 0.83108 0.82305 0.76177 0.99039 1.00378 1.12698 0.15479 0.14392 0.45585 1.15910 0.83134 0.82574 0.71144 1.06626 0.99685 1.08371 0.32288 0.22375 0.35305 1.17438 0.81399 0.76105 0.35847 0.80778 0.94840 0.81623 -0.06040 -0.11804 0.18669 1.17437 0.81398 0.75214 0.39658 0.90680 0.88618 0.79207 -0.03990 -0.14958 0.19615 1.17435 0.81406 0.75236 0.54688 0.90565 0.94992 0.76967 0.03675 0.17307 0.22543 1.17440 0.81406 0.75325 0.53833 0.90073 0.93277 0.77702 0.06254 0.19065 0.24319 1.17418 0.81428 0.72031 0.74474 0.92462 0.88904 0.92218 0.21709 0.19937 0.22686 1.17441 0.81413 0.75386 0.53947 0.91097 0.92740 0.76763 0.05595 0.05631 0.23823 1.17440 0.81417 0.75396 0.52139 0.92232 0.91030 0.77579 0.15314 -0.01883 0.24234 1.17453 0.81418 0.78793 0.23244 0.88051 0.84307 0.76019 0.02077 0.05254 0.17077 1.17435 0.81407 0.71862 0.86554 0.84505 0.97781 0.82608 0.12831 0.31055 0.16731 1.17462 0.81433 0.79231 0.36120 0.79913 0.87634 0.79154 0.10907 0.15470 0.10614 0.47719 0.13917 0.50607 0.18864 0.51714 0.25655 0.50676 0.24643 0.50713 0.26046 0.51132 0.25813 0.51602 0.25840 0.51621 0.25924 0.50368 0.19339 0.50310 0.19689 0.48650 0.16851 0.48424 0.16775</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.180334 -0.253220 -0.256875 -0.450746 -0.574115 0.311451 0.271203 -0.348145 -0.386948 -0.832657 -0.238351 -0.248989 0.263074 -0.827690 0.020618 0.383634 0.305290 0.226309 0.246806 0.232406 0.230555 0.225575 0.224549 0.302932 0.300007 0.344986 0.348009</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">1.61387790e+00 -1.66097634e+00 -6.30426419e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.1021 -4.2218 -1.6024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.2839 -98.3731 -92.8872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.2479 -6.5467 4.2066</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8975 -10.1917 -4.7058 -5.2479 -6.5467 4.2066</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.7412 -57.9430 10.0205 -13.1447 -34.7331 -57.0393 20.6247 -10.2721 -12.0691 27.7977</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3561.2720 -1295.3575 -334.4486 -226.6437 -147.5223 -98.2943 -66.4124 -15.1160 -66.8293 -773.2944 -658.1138 -257.8740 67.8685 -15.6978 -50.1342</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">-1045.424565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.356E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.02E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0758963,-7.5772429,-3.4986533,-3.9016527,-4.867294,3.1274674</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12N2O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6138779 -1.6609763 -0.6304264</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.29879792"
                        y3="0.99937509"
                        z3="-0.38706158">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000062940 0.000012563 0.000066806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002208 0.000033736 0.000005998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001136 0.000035135 -0.000017023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000071822 0.000016321 0.000030396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000030784 0.000046808 0.000026447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042874 0.000019884 -0.000006288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000060433 -0.000029881 0.000021035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016917 0.000044022 0.000002498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014191 -0.000025730 0.000009306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000033608 -0.000016616 -0.000026241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000014277 0.000022607 0.000010100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017647 -0.000017379 -0.000028514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037690 -0.000062017 -0.000040564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034027 -0.000069008 -0.000064202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007449 -0.000083266 0.000026363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032587 0.000077209 -0.000029954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003389 -0.000008475 -0.000005123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006754 0.000003360 -0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001373 -0.000019630 -0.000001738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015541 -0.000006162 0.000015714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000020822 -0.000002717 0.000005970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002902 0.000002411 -0.000004165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010106 0.000007442 0.000006693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006539 0.000018473 0.000008143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000016342 0.000036528 0.000012997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006063 -0.000020502 -0.000014968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010268 -0.000015118 -0.000006522</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.19026854"
                        y3="2.67662786"
                        z3="0.62257227"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.25336574"
                        y3="-1.49736798"
                        z3="0.18966337"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00982752"
                        y3="0.32181721"
                        z3="0.49673116"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.95993227"
                        y3="-1.42736153"
                        z3="-1.39311935"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.37834866"
                        y3="0.14783541"
                        z3="0.13470062"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.88155391"
                        y3="-1.19192318"
                        z3="0.06841761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.2281834"
                        y3="1.25030715"
                        z3="-0.15053312"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23430706"
                        y3="-1.37857306"
                        z3="-0.29818468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0036477"
                        y3="-2.38849188"
                        z3="0.39574186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.57322122"
                        y3="1.02602669"
                        z3="-0.51097432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0845446"
                        y3="-0.2876436"
                        z3="-0.58995364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67814901"
                        y3="1.50853802"
                        z3="0.70723433"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.14887563"
                        y3="1.30328106"
                        z3="1.09618305"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09898554"
                        y3="-0.85130466"
                        z3="-0.49319677"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.57302504"
                        y3="-0.5281811"
                        z3="0.55540946"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.82434087"
                        y3="2.26166296"
                        z3="-0.08042322"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.62650855"
                        y3="-2.40153164"
                        z3="-0.35010547"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.12675192"
                        y3="-2.46979461"
                        z3="-0.27442231"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61037767"
                        y3="-2.34258201"
                        z3="1.43030964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.57990141"
                        y3="-3.32398012"
                        z3="0.30297933"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.21877427"
                        y3="1.8840187"
                        z3="-0.72933341"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.1287656"
                        y3="-0.46368419"
                        z3="-0.87014253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52555244"
                        y3="2.23249154"
                        z3="1.546595"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.29554857"
                        y3="0.45066352"
                        z3="1.77981984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.65665447"
                        y3="-0.88276408"
                        z3="-1.89929997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.8967992"
                        y3="-2.43296157"
                        z3="-1.55090816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.18419999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224667</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Dec-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12N2O2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.2988"
                        y3="0.99938"
                        z3="-0.38706"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.19027"
                        y3="2.67663"
                        z3="0.62257"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.25337"
                        y3="-1.49737"
                        z3="0.18966"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00983"
                        y3="0.32182"
                        z3="0.49673"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.95993"
                        y3="-1.42736"
                        z3="-1.39312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.37835"
                        y3="0.14784"
                        z3="0.1347"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.88155"
                        y3="-1.19192"
                        z3="0.06842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.22818"
                        y3="1.25031"
                        z3="-0.15053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.23431"
                        y3="-1.37857"
                        z3="-0.29819"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.00365"
                        y3="-2.38849"
                        z3="0.39574"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.57322"
                        y3="1.02603"
                        z3="-0.51097"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.08455"
                        y3="-0.28764"
                        z3="-0.58995"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67815"
                        y3="1.50854"
                        z3="0.70723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.14888"
                        y3="1.30328"
                        z3="1.09618"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09899"
                        y3="-0.85131"
                        z3="-0.4932"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.57303"
                        y3="-0.52818"
                        z3="0.55541"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.82434"
                        y3="2.26166"
                        z3="-0.08042"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.62651"
                        y3="-2.40153"
                        z3="-0.35011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.12675"
                        y3="-2.4698"
                        z3="-0.27442"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61038"
                        y3="-2.34258"
                        z3="1.43031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.5799"
                        y3="-3.32398"
                        z3="0.30298"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.21877"
                        y3="1.88402"
                        z3="-0.72933"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.12877"
                        y3="-0.46368"
                        z3="-0.87014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.52555"
                        y3="2.23249"
                        z3="1.5466"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.29555"
                        y3="0.45066"
                        z3="1.77982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.65665"
                        y3="-0.88276"
                        z3="-1.8993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.8968"
                        y3="-2.43296"
                        z3="-1.55091"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C10H12N2O2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.18419999999992</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/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/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-3678.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=000224667-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">000224667</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000208 0.000051 0.047363 0.014510</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.257403e-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">1060.9609729487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.298798"
                                 y3="0.999375"
                                 z3="-0.387062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.190269"
                                 y3="2.676628"
                                 z3="0.622572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.253366"
                                 y3="-1.497368"
                                 z3="0.189663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.009828"
                                 y3="0.321817"
                                 z3="0.496731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.959932"
                                 y3="-1.427362"
                                 z3="-1.393119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.378349"
                                 y3="0.147835"
                                 z3="0.134701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.881554"
                                 y3="-1.191923"
                                 z3="0.068418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.228183"
                                 y3="1.250307"
                                 z3="-0.150533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.234307"
                                 y3="-1.378573"
                                 z3="-0.298185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.003648"
                                 y3="-2.388492"
                                 z3="0.395742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.573221"
                                 y3="1.026027"
                                 z3="-0.510974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.084545"
                                 y3="-0.287644"
                                 z3="-0.589954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.678149"
                                 y3="1.508538"
                                 z3="0.707234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.148876"
                                 y3="1.303281"
                                 z3="1.096183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.098986"
                                 y3="-0.851305"
                                 z3="-0.493197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.573025"
                                 y3="-0.528181"
                                 z3="0.555409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.824341"
                                 y3="2.261663"
                                 z3="-0.080423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.626509"
                                 y3="-2.401532"
                                 z3="-0.350105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.126752"
                                 y3="-2.469795"
                                 z3="-0.274422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.610378"
                                 y3="-2.342582"
                                 z3="1.43031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.579901"
                                 y3="-3.32398"
                                 z3="0.302979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.218774"
                                 y3="1.884019"
                                 z3="-0.729333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.128766"
                                 y3="-0.463684"
                                 z3="-0.870143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.525552"
                                 y3="2.232492"
                                 z3="1.546595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.295549"
                                 y3="0.450664"
                                 z3="1.77982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.656654"
                                 y3="-0.882764"
                                 z3="-1.8993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.896799"
                                 y3="-2.432962"
                                 z3="-1.550908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.18419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.673621 0.000000 2.767538 4.676112 0.000000 3.491014 2.366645 2.919892 0.000000 2.708930 5.925884 2.328619 4.731824 0.000000 4.782579 3.015522 3.987363 1.426249 5.771718 0.000000 5.643164 4.423259 4.147959 2.445040 6.026150 1.432676 0.000000 5.537728 2.912214 5.267802 2.490410 6.856143 1.420923 2.476404 0.000000 6.952985 5.387037 5.510596 3.731016 7.277248 2.441699 1.413922 2.818705 0.000000 5.531859 5.208870 3.383003 2.888538 5.362921 2.577110 1.519749 3.877984 2.545056 0.000000 6.873188 4.263012 6.388077 3.769503 7.971555 2.450629 2.848988 1.410442 2.437672 4.368499 0.000000 7.497422 5.341457 6.499258 4.260944 8.164413 2.835183 2.470697 2.450401 1.413563 3.857082 1.411886 0.000000 2.885226 1.268711 3.432879 1.387779 4.878636 2.531500 3.775269 3.041252 4.965238 4.255856 4.448707 5.252830 0.000000 1.901235 2.438551 2.945561 2.445939 4.114968 3.834165 4.850434 4.551456 6.173756 4.904917 5.949976 6.650537 1.535073 0.000000 1.864459 4.706579 1.264424 3.467117 1.372199 4.630234 5.023665 5.736978 6.358195 4.470432 6.931309 7.206261 3.587526 2.840964 0.000000 3.263666 3.228283 1.973991 1.032307 4.009542 2.107570 2.588952 3.392365 3.993440 2.443798 4.554568 4.802361 2.045074 2.475883 2.753990 0.000000 5.285258 2.173718 5.552563 2.718192 6.984976 2.171050 3.457265 1.091258 3.909826 4.745968 2.184205 3.444867 2.729479 4.253158 5.839529 3.732945 0.000000 7.715401 6.426632 5.973424 4.605881 7.719519 3.433443 2.164066 3.915491 1.096797 2.726877 3.431746 2.176200 5.910727 7.012308 6.903330 4.686735 5.006588 0.000000 4.876702 5.233619 2.612652 2.898525 4.363386 2.930164 2.197687 4.274403 3.293665 1.106651 4.914761 4.530504 4.175961 4.614449 3.615627 2.224449 5.030521 3.501241 0.000000 5.454647 5.146450 3.233361 2.886391 5.449506 2.910422 2.189670 4.245611 3.286641 1.107745 4.888205 4.513765 4.124835 4.584478 4.436572 2.336225 4.995507 3.502913 1.776566 0.000000 6.555094 6.264418 4.247739 3.974230 6.096200 3.481729 2.166029 4.642203 2.623560 1.102638 4.853700 4.036076 5.349340 5.995373 5.351635 3.537697 5.604120 2.337955 1.781759 1.781570 0.000000 7.577178 4.679267 7.359818 4.653916 8.848564 3.439317 3.944670 2.167730 3.435050 5.464172 1.095705 2.180267 5.117086 6.649566 7.815841 5.516395 2.509384 4.342872 5.992269 5.962276 5.928960 0.000000 8.567248 6.354675 7.529114 5.356200 9.154595 3.930559 3.457689 3.445139 2.180168 4.724823 2.183566 1.095396 6.332301 7.742911 8.245498 5.877651 4.355502 2.506486 5.422131 5.407233 4.706586 2.521829 0.000000 2.420231 2.550416 3.978342 3.343807 4.908553 4.645394 5.773578 5.142269 7.044074 5.927327 6.548601 7.389811 2.154422 1.099176 3.741575 3.523652 4.644309 7.932182 5.697572 5.547872 7.019666 7.126515 8.467501 0.000000 2.450096 3.275110 2.514996 2.641530 4.045330 4.036787 4.803663 4.982955 6.184135 4.567404 6.326234 6.845913 2.210321 1.102646 2.739934 2.329036 4.869673 6.909586 4.314688 4.045836 5.607861 7.126483 7.935918 1.811686 0.000000 2.770033 6.243213 3.243038 5.382196 1.018935 6.451400 6.834885 7.416816 8.067011 6.290743 8.561646 8.858731 5.323612 4.476680 2.098677 4.777798 7.429605 8.562561 5.295269 6.399922 7.050120 9.370012 9.848311 5.110832 4.570424 0.000000 3.673293 6.676098 2.570174 5.200324 1.019860 6.109744 6.127949 7.283057 7.316674 5.273121 8.297425 8.320317 5.567256 4.901208 2.063225 4.371754 7.545414 7.618601 4.221343 5.404671 5.850218 9.228967 9.262954 5.765527 4.687542 1.761213 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12N2O2S</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="-3.092946"
                                 y3="-0.81048"
                                 z3="-0.441889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.013797"
                                 y3="-2.712806"
                                 z3="0.186989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.966996"
                                 y3="1.521635"
                                 z3="0.534196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.249792"
                                 y3="-0.377601"
                                 z3="0.466901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.705032"
                                 y3="1.769654"
                                 z3="-0.99557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.615424"
                                 y3="-0.176514"
                                 z3="0.108018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.15463"
                                 y3="1.141716"
                                 z3="0.263218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.428356"
                                 y3="-1.232793"
                                 z3="-0.384363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.50477"
                                 y3="1.356453"
                                 z3="-0.097594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.317092"
                                 y3="2.283981"
                                 z3="0.814034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.77196"
                                 y3="-0.981897"
                                 z3="-0.732395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.318303"
                                 y3="0.312666"
                                 z3="-0.594415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.467008"
                                 y3="-1.565799"
                                 z3="0.484651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.923635"
                                 y3="-1.395757"
                                 z3="0.938276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.843399"
                                 y3="1.025018"
                                 z3="-0.23004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.307758"
                                 y3="0.463093"
                                 z3="0.686054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.997739"
                                 y3="-2.23081"
                                 z3="-0.481184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.92443"
                                 y3="2.363009"
                                 z3="0.019427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.430071"
                                 y3="2.501957"
                                 z3="0.189247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.942695"
                                 y3="2.068234"
                                 z3="1.834024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.917456"
                                 y3="3.207072"
                                 z3="0.871277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.388873"
                                 y3="-1.804186"
                                 z3="-1.111643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.361458"
                                 y3="0.509401"
                                 z3="-0.864632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.317471"
                                 y3="-2.379769"
                                 z3="1.229484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.033143"
                                 y3="-0.671858"
                                 z3="1.762781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.426374"
                                 y3="1.338554"
                                 z3="-1.571804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.616777"
                                 y3="2.785535"
                                 z3="-0.977946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C10H12N2O2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.18419999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9216238 0.3120898 0.2514179</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 35330 LenC2= 6350 LenP2D= 20825.</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= 182 RedAO= T EigKep= 6.75D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27.</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">-1045.05682248523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1044.38649624172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.670326243511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.02331934945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636823107731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36658072612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343261376675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.36944326157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002862535445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.41949368280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050050421235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42358247644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004088793639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42436369895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000781222512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42443276192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069062964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42444336659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010604675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42444482491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001458322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457277447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127949552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457309060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457294266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457317861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457319912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457320017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457320025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.42457320025</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">-1045.42457320028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1045.42457320</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.041233049695e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.578718214032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431099618188e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141854143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120460 IEndB=      120460 NGot=   402653184 MDV=   263863194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863194 LenY=   263829629</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=  16653 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652728 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=141741780.</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= 16653 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 3.68D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 1.17D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 4.39D-01 8.42D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 1.53D-04 1.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 2.69D-08 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 2.54D-12 1.98D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 7.38D-16 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 399 with 84 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 149.35 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">197.604 5.518 162.864 -3.289 4.245 87.597</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">331.950 30.247 355.564 -1.556 26.057 157.605</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">PT1344.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  2 03:03:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-88.11710 -18.78305 -18.73794 -14.06082 -14.03300 -10.05512 -10.00738 -9.94897 -9.94332 -9.91165 -9.89678 -9.89485 -9.89436 -9.89088 -9.88909 -7.71818 -5.74129 -5.73638 -5.72777 -0.99280 -0.94930 -0.87054 -0.85734 -0.76722 -0.74352 -0.69473 -0.67491 -0.64246 -0.61559 -0.57945 -0.56281 -0.53426 -0.52354 -0.50522 -0.47780 -0.44744 -0.44027 -0.42235 -0.40506 -0.40288 -0.39611 -0.38875 -0.37639 -0.37035 -0.36001 -0.35814 -0.34500 -0.34020 -0.32802 -0.30405 -0.30293 -0.29400 -0.27106 -0.26184 -0.25346 -0.23898 -0.21183 -0.20133 -0.18758</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.06630 -0.05282 -0.02543 -0.02144 -0.01072 0.02039 0.04711 0.08307 0.09254 0.10528 0.11122 0.12407 0.12833 0.14228 0.14605 0.14798 0.14876 0.16112 0.17056 0.17956 0.18853 0.20625 0.20922 0.22261 0.23144 0.24445 0.24865 0.26009 0.26861 0.27650 0.28823 0.29080 0.29389 0.31143 0.31451 0.32546 0.33624 0.35440 0.35855 0.36419 0.37135 0.37326 0.38377 0.38837 0.39322 0.40399 0.41049 0.41813 0.41992 0.42452 0.44406 0.45407 0.46160 0.47939 0.48161 0.50326 0.51220 0.52226 0.52928 0.54660 0.56254 0.58531 0.61331 0.61958 0.62942 0.63864 0.65205 0.66731 0.69211 0.70853 0.72015 0.73646 0.76152 0.78396 0.81132 0.81446 0.85280 0.88827 0.90205 0.91631 0.93142 0.93853 0.95609 0.97441 1.01339 1.01695 1.03794 1.05187 1.06447 1.08926 1.10608 1.13148 1.15617 1.19180 1.21457 1.24252 1.25870 1.29917 1.35772 1.37832 1.42896 1.48601 1.67137 1.69660 5.10436 5.11247 5.19071 7.37400 22.30937 22.33259 22.42062 22.55769 22.58969 22.59129 22.64557 22.67080 22.70389 22.79161 31.40603 31.52227 41.50376 41.54915 191.61536</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O N N C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.180364 -0.253302 -0.256810 -0.450992 -0.574145 0.311556 0.271320 -0.348336 -0.386878 -0.832687 -0.238310 -0.249052 0.263355 -0.827676 0.020452 0.383696 0.305317 0.226271 0.246814 0.232427 0.230550 0.225548 0.224578 0.302913 0.300023 0.344993 0.348011</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.180364 -0.253302 -0.256810 -0.067296 0.118860 0.311556 0.271320 -0.043020 -0.160608 -0.122896 -0.012762 -0.024473 0.263355 -0.224739 0.020452</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">-1.57845594e+00 1.78394933e+00 -2.93978075e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.97603540e+02 5.51765366e+00 1.62864005e+02 -3.28913222e+00 4.24472152e+00 8.75974485e+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">-9.7559 -3.7155 -0.0020 -0.0020 -0.0013 2.4187 27.2143 46.1419 58.1536</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">26.4708 46.1003 58.1494 94.2086 97.0048 148.4982 154.1927 191.2819 202.4774 210.8576 278.0113 304.0142 339.0374 387.6208 415.4002 444.6797 448.2023 471.8213 500.4729 530.7975 546.1895 549.7526 587.8809 615.7448 643.3664 666.9110 728.0955 739.7712 767.9868 781.1384 808.1777 842.6049 879.8995 901.8719 937.4020 953.6591 988.5413 994.8889 1041.0930 1048.5387 1061.2529 1111.8388 1144.9144 1173.1885 1201.0933 1232.3480 1247.5563 1274.4932 1280.0113 1300.2021 1376.3563 1402.8378 1416.6517 1438.5920 1465.9960 1478.7964 1489.1804 1539.8453 1592.5437 1595.9077 1618.0977 1624.3863 1652.3663 2970.7907 3044.5696 3045.5802 3086.6205 3119.9963 3135.2281 3143.5966 3158.5851 3192.2812 3366.5901 3521.8836 3673.5459</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.1445 7.0019 6.1828 5.8417 6.4294 5.2848 5.6498 1.3330 2.4354 4.3457 4.5444 3.8517 3.3917 4.0084 3.2433 6.9675 3.1218 1.2637 3.9551 5.2964 1.2737 3.5857 6.4646 3.8941 4.0891 5.8616 2.7300 5.9854 1.3671 4.2242 2.1076 1.6160 1.3067 2.1394 5.7683 1.3757 1.6113 1.3094 1.5443 2.0832 2.0384 1.8762 1.2751 1.0856 2.1314 2.2066 1.2844 2.6878 2.1101 1.8308 6.0027 1.2776 1.1150 2.2418 1.7724 1.0590 1.4816 2.0622 2.1837 3.1419 6.7545 2.4778 3.3562 1.0387 1.0964 1.0605 1.0977 1.0868 1.0902 1.1048 1.0985 1.0949 1.0799 1.0449 1.1051</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0017 0.0088 0.0123 0.0305 0.0356 0.0687 0.0791 0.0287 0.0588 0.1138 0.2069 0.2097 0.2297 0.3548 0.3297 0.8118 0.3695 0.1658 0.5837 0.8792 0.2239 0.6385 1.3163 0.8699 0.9972 1.5360 0.8527 1.9299 0.4751 1.5186 0.8111 0.6760 0.5961 1.0253 2.9864 0.7371 0.9277 0.7636 0.9862 1.3495 1.3526 1.3665 0.9848 0.8804 1.8116 1.9744 1.1778 2.5723 2.0370 1.8235 6.6998 1.4813 1.3184 2.7335 2.2443 1.3645 1.9358 2.8809 3.2631 4.7148 10.4197 3.8521 5.3990 5.4009 5.9877 5.7954 6.1617 6.2334 6.3139 6.4327 6.4571 6.5740 7.2114 7.6360 8.7865</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">1.2725 2.3253 4.7243 3.3620 8.5911 7.2157 1.9337 3.2175 2.0633 8.8673 3.2442 3.7666 7.2177 3.0605 1.0284 1.7802 5.8133 2.5115 13.8112 2.9672 266.7969 5.7495 7.9223 50.3548 63.9566 9.0992 16.4029 6.8672 62.5752 3.5986 47.5936 74.5183 2.7399 1.3404 1.2399 4.2769 3.3190 2.1721 7.2297 17.8323 7.6123 2.1016 28.6109 0.2090 3.7067 15.6410 17.3777 177.7014 54.9012 35.5342 26.0410 15.1831 34.6265 26.0668 86.3617 10.7851 83.9672 300.6329 105.1791 48.6373 25.0930 276.3877 240.6153 22.9267 15.0934 7.7097 21.3266 8.2565 21.8149 0.0304 33.5964 8.3419 196.3734 83.2964 43.8928</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000051228 0.000072930 0.000018585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000053570 0.000031620 0.000032327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000017337 0.000009930 0.000011264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000009649 0.000074350 -0.000016777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000061161 -0.000020635 -0.000015621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000047307 0.000000654 0.000024997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000006085 0.000000792 0.000007651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000015290 0.000018002 -0.000001948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004319 0.000023955 0.000001002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000009110 0.000003833 0.000008398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000020617 -0.000011566 -0.000064911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000009814 -0.000012154 0.000000977</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.190269"
                        y3="2.676628"
                        z3="0.622572"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.253366"
                        y3="-1.497368"
                        z3="0.189663"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.009828"
                        y3="0.321817"
                        z3="0.496731"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.959932"
                        y3="-1.427362"
                        z3="-1.393119"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.378349"
                        y3="0.147835"
                        z3="0.134701"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.881554"
                        y3="-1.191923"
                        z3="0.068418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.228183"
                        y3="1.250307"
                        z3="-0.150533"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.234307"
                        y3="-1.378573"
                        z3="-0.298185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.003648"
                        y3="-2.388492"
                        z3="0.395742"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.573221"
                        y3="1.026027"
                        z3="-0.510974"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.084545"
                        y3="-0.287644"
                        z3="-0.589954"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.678149"
                        y3="1.508538"
                        z3="0.707234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.148876"
                        y3="1.303281"
                        z3="1.096183"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.098986"
                        y3="-0.851305"
                        z3="-0.493197"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.573025"
                        y3="-0.528181"
                        z3="0.555409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.824341"
                        y3="2.261663"
                        z3="-0.080423"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.626509"
                        y3="-2.401532"
                        z3="-0.350105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.126752"
                        y3="-2.469795"
                        z3="-0.274422"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.610378"
                        y3="-2.342582"
                        z3="1.43031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.579901"
                        y3="-3.32398"
                        z3="0.302979"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.218774"
                        y3="1.884019"
                        z3="-0.729333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.128766"
                        y3="-0.463684"
                        z3="-0.870143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.525552"
                        y3="2.232492"
                        z3="1.546595"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.295549"
                        y3="0.450664"
                        z3="1.77982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.656654"
                        y3="-0.882764"
                        z3="-1.8993"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.896799"
                        y3="-2.432962"
                        z3="-1.550908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.18419999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12N2O2S/c1-7-4-2-3-5-8(7)12-9(13)6-15-10(11)14/h2-5,12H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,9,8,14,7,6,13,15,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:27SO1O1NNC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s7;s8;s9s11;s2s4;s1s13;s1s3s5;s4;s8;s9;s10;s10;s10;s11;s12;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
