<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222947</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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="Cl"
                        id="a1"
                        x3="2.0669"
                        y3="2.3398"
                        z3="0.0007"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.83012"
                        y3="1.65547"
                        z3="0.00022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.2237"
                        y3="-2.09055"
                        z3="-0.00045"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.28174"
                        y3="-0.19871"
                        z3="-0.00002"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.12154"
                        y3="-1.42933"
                        z3="-0.00088"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.4556"
                        y3="0.71937"
                        z3="-0.00034"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.26976"
                        y3="-0.87372"
                        z3="-0.00023"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.74655"
                        y3="-0.27566"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.98432"
                        y3="-0.16552"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2629"
                        y3="-0.87276"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.32416"
                        y3="-0.0036"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.83985"
                        y3="1.21542"
                        z3="0.00039"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.32729"
                        y3="-1.96372"
                        z3="-0.00077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C4HClN2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.57179999999994</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/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25062.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=000222947.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">000222947</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">35 32 16 16 16 16 14 14 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">3 0 0 0 0 0 2 2 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 2 3 4 5 6 7 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">12 11 12 7 7 8 8 9 11 10 12 11 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.6643 1.7311 1.727 1.2177 1.2164 1.2131 1.2218 1.4676 1.4482 1.4338 1.3885 1.3718 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">11 3 3 4 5 5 6 7 7 10 9 9 11 2 2 8 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">12 4 9 9 6 11 11 10 12 12 11 13 13 8 10 10 2 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">91.8202 125.8716 116.6842 117.4442 126.5207 118.8345 114.6448 121.5924 124.8243 113.5833 111.1275 122.9331 125.9394 117.4108 112.7344 129.8548 122.7376 126.5277 110.7346</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">12 12 11 11 3 3 4 4 5 5 6 6 7 7 12 12 7 7 10 10 9 9 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">11 11 12 12 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">8 10 1 9 10 12 10 12 2 10 2 10 11 13 11 13 1 2 1 2 2 8 2 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">179.9964 -0.0069 179.9947 0.0085 -0.009 179.9891 179.9958 -0.0061 179.9922 -0.0038 0.0042 -179.9918 -179.9985 -0.0008 0.0032 -179.9992 0.0079 179.9935 -179.9938 -0.0082 0.0034 179.9996 -179.9942 0.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">66</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 3403 NPrTT= 17273 LenC2= 3006 LenP2D= 10192.</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= 138 RedAO= T EigKep= 1.44D-03 NBF= 138</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 66</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="33">0.00797 0.01054 0.01494 0.01640 0.01759 0.01947 0.02049 0.02141 0.09791 0.10029 0.15837 0.18922 0.22525 0.24209 0.25000 0.25000 0.25004 0.25076 0.25343 0.27384 0.28380 0.32697 0.33941 0.34558 0.37249 0.37843 0.39642 0.48589 0.51649 0.74971 0.95177 0.96457 0.97497</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-1.97400321D-05 EMin= 7.97329259D-03</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">0.00209422 0.00000399 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000353 0.00000162 0.00000162</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="56">3.32937 3.41619 3.40143 2.44142 2.43250 2.43685 2.44941 2.77651 2.73059 2.71448 2.64408 2.60696 2.06127 1.54283 2.18061 2.03414 2.06842 2.19187 2.05278 2.03853 2.09879 2.19773 1.98667 1.95216 2.15398 2.17705 2.07806 1.98638 2.21875 2.06071 2.26574 1.95674 -3.14142 0.00030 3.14158 -0.00038 0.00327 -3.13823 3.13832 -0.00318 3.14032 -0.00141 0.00150 -3.14023 3.14151 -0.00005 -0.00017 3.14146 -0.00012 -3.14129 3.14156 0.00039 -0.00014 3.14159 3.14142 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="56">-0.00005 0.00034 -0.00028 0.00006 0.00030 0.00014 0.00025 0.00089 0.00120 -0.00040 0.00106 -0.00003 0.00003 -0.00001 0.00003 -0.00027 0.00025 0.00023 -0.00020 -0.00004 -0.00039 0.00030 0.00008 -0.00008 0.00000 0.00009 0.00019 0.00017 -0.00036 0.00020 -0.00004 -0.00015 -0.00001 -0.00001 0.00000 0.00002 -0.00032 -0.00033 0.00032 0.00031 0.00014 0.00014 -0.00014 -0.00014 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="56">0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="56">-0.00007 0.00037 -0.00041 -0.00035 0.00009 -0.00047 -0.00012 0.00384 0.00456 -0.00101 0.00185 -0.00004 0.00004 -0.00014 0.00060 -0.00099 0.00044 0.00133 -0.00092 -0.00040 -0.00142 0.00061 0.00080 -0.00084 0.00022 0.00061 0.00105 0.00080 -0.00186 0.00130 -0.00067 -0.00063 -0.00027 -0.00048 0.00004 0.00058 -0.00330 -0.00344 0.00324 0.00311 0.00125 0.00148 -0.00161 -0.00138 0.00007 0.00007 0.00020 0.00019 0.00019 -0.00043 0.00006 -0.00056 0.00026 0.00004 0.00027 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="56">-0.00007 0.00037 -0.00041 -0.00035 0.00009 -0.00047 -0.00012 0.00384 0.00456 -0.00101 0.00185 -0.00004 0.00004 -0.00014 0.00059 -0.00100 0.00043 0.00133 -0.00093 -0.00040 -0.00142 0.00061 0.00080 -0.00084 0.00022 0.00062 0.00105 0.00080 -0.00186 0.00130 -0.00067 -0.00063 -0.00027 -0.00048 0.00004 0.00057 -0.00330 -0.00344 0.00324 0.00311 0.00125 0.00148 -0.00161 -0.00138 0.00007 0.00007 0.00020 0.00019 0.00019 -0.00043 0.00006 -0.00056 0.00026 0.00004 0.00027 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="56">3.32930 3.41656 3.40102 2.44107 2.43259 2.43638 2.44929 2.78035 2.73515 2.71346 2.64592 2.60692 2.06131 1.54269 2.18120 2.03314 2.06885 2.19320 2.05185 2.03813 2.09737 2.19834 1.98747 1.95132 2.15421 2.17766 2.07911 1.98719 2.21689 2.06200 2.26507 1.95611 3.14150 -0.00018 -3.14157 0.00019 -0.00003 3.14152 3.14156 -0.00008 3.14157 0.00007 -0.00011 3.14158 3.14158 0.00002 0.00003 -3.14153 0.00007 3.14147 -3.14157 -0.00017 0.00012 -3.14156 -3.14150 0.00000</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">0.001202 0.000304 0.005175 0.002094</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">-9.870084e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 2 3 4 5 6 7 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">12 11 12 7 7 8 8 9 11 10 12 11 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.7618 1.8078 1.8 1.2919 1.2872 1.2895 1.2962 1.4693 1.445 1.4364 1.3992 1.3795 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0009|-DE/DX =    0.0012|-DE/DX =   -0.0004|-DE/DX =    0.0011|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">11 3 3 4 5 5 6 7 7 10 9 9 11 2 2 8 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">12 4 9 9 6 11 11 10 12 12 11 13 13 8 10 10 2 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">88.3977 124.9396 116.5475 118.5118 125.5848 117.6156 116.7994 120.2519 125.9204 113.8277 111.8504 123.414 124.7356 119.0638 113.8115 127.1247 118.0698 129.8175 112.1128</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">12 12 11 11 3 3 4 4 5 5 6 6 7 7 12 12 7 7 10 10 9 9 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">11 11 12 12 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">8 10 1 9 10 12 10 12 2 10 2 10 11 13 11 13 1 2 1 2 2 8 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">180.0101 0.017 -180.0007 -0.0219 0.1875 180.1927 179.8124 -0.1824 179.9272 -0.0808 0.0861 180.0782 179.9951 -0.0027 -0.0095 -180.0073 -0.0068 180.0176 -180.0018 0.0225 -0.0079 -180.0003 -180.0101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-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</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="Cl"
                                 id="a1"
                                 x3="2.066902"
                                 y3="2.339798"
                                 z3="0.000699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.830121"
                                 y3="1.65547"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.223695"
                                 y3="-2.090545"
                                 z3="-0.00045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.281739"
                                 y3="-0.198713"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.121542"
                                 y3="-1.429328"
                                 z3="-0.00088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.455598"
                                 y3="0.719371"
                                 z3="-0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.269758"
                                 y3="-0.873716"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.746554"
                                 y3="-0.275663"
                                 z3="-0.000425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.984318"
                                 y3="-0.165517"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.262901"
                                 y3="-0.872757"
                                 z3="-0.000396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.324162"
                                 y3="-0.0036"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.839853"
                                 y3="1.215416"
                                 z3="0.000388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.327287"
                                 y3="-1.963716"
                                 z3="-0.000765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4HClN2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.57179999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 2.976751 0.000000 4.433117 4.833055 0.000000 2.814226 4.510586 2.167599 0.000000 6.412976 3.842732 5.385979 6.520462 0.000000 5.755327 2.787366 6.336403 6.799602 2.174512 0.000000 3.219911 4.000754 1.217701 1.216443 5.419854 5.942864 0.000000 5.478138 2.720660 5.291235 6.028784 1.213078 1.221817 5.051837 0.000000 2.729211 2.570639 2.289495 2.297661 4.295964 4.527238 1.467618 3.732498 0.000000 3.968437 2.591075 2.768784 3.608159 2.912319 3.567658 2.532659 2.554418 1.433787 0.000000 4.121993 1.731066 4.116142 4.610032 2.294183 2.250712 3.697751 1.448177 2.314151 1.371754 0.000000 1.664297 1.726980 3.583908 2.821802 4.763121 4.323998 2.531620 3.884023 1.388469 2.361469 2.483739 0.000000 4.924670 3.653950 2.554133 4.017500 2.844896 4.121321 2.816513 2.949979 2.225720 1.092857 2.199049 3.386606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2538215 0.5090319 0.3620467</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.82345 -14.26201 -14.25485 -10.04654 -10.02252 -10.01393 -9.98667 -9.26009 -7.79806 -7.08611 -7.07204 -7.07017 -5.82009 -5.81414 -5.80917 -1.21072 -1.20410 -1.04241 -1.03484 -0.93300 -0.87360 -0.80246 -0.76798 -0.70768 -0.64706 -0.56544 -0.54425 -0.54206 -0.53456 -0.53084 -0.50889 -0.48309 -0.47284 -0.46324 -0.44377 -0.43561 -0.38652 -0.36490 -0.33814 -0.31050 -0.30215 -0.29828 -0.29570 -0.28487 -0.27643 -0.27552 -0.26647</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.15836 -0.14625 -0.07474 -0.05042 -0.03952 -0.01866 0.02266 0.06154 0.11269 0.12450 0.14520 0.15913 0.17085 0.21229 0.22004 0.24594 0.25784 0.26831 0.27123 0.29135 0.30921 0.31356 0.31809 0.35412 0.35798 0.37871 0.39877 0.42050 0.44388 0.45154 0.47369 0.49867 0.50656 0.51170 0.52005 0.52735 0.54005 0.55088 0.56543 0.61320 0.62591 0.63321 0.65034 0.66861 0.67657 0.70066 0.70357 0.72156 0.73518 0.75830 0.77737 0.80418 0.85078 0.86231 0.91892 0.93989 0.98457 1.02167 1.11318 1.25021 1.25923 1.33023 1.54283 1.55143 1.76027 1.78873 5.01841 5.06023 5.19542 5.80817 5.84055 5.85672 7.40501 8.85473 22.23389 22.43315 22.56452 22.66088 31.27173 31.32014 41.43861 41.44462 41.55977 41.57167 191.68764 217.77495</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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="138">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="138">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="138">0.74385 1.22398 0.97518 1.00827 1.11097 0.89467 1.79200 1.79454 1.80164 0.22704 0.22685 0.22694 0.80000 0.83284 0.91436 0.63403 0.66977 0.89818 0.74110 1.22725 0.97881 1.00533 1.11983 0.78577 1.79178 1.79800 1.80620 0.21101 0.20952 0.20871 0.62592 0.71327 0.81059 0.26271 0.41039 0.77047 1.13261 0.85891 0.98381 0.90936 1.37742 0.92261 1.04720 0.42673 0.16024 0.35020 1.13262 0.85890 0.98435 0.90922 1.06549 1.23973 1.04158 0.24254 0.34110 0.35100 1.13262 0.85889 0.98616 0.90710 1.32905 0.96400 1.05056 0.39648 0.18537 0.34355 1.13262 0.85890 0.98369 0.91248 1.23268 1.05950 1.05314 0.34391 0.24649 0.35581 1.15947 0.83055 0.90161 0.54279 1.00931 0.98576 0.99815 0.15424 0.07410 0.28851 1.15945 0.83057 0.90092 0.52825 1.01739 0.97929 1.00342 0.17207 0.02529 0.27920 1.17429 0.81411 0.76491 0.24451 0.83293 0.88433 0.89152 -0.07366 -0.32030 0.21141 1.17435 0.81407 0.75500 0.54093 0.88542 0.98198 0.75816 0.08283 0.12103 0.16804 1.17424 0.81405 0.76094 0.51955 0.84186 0.87336 0.92265 -0.01049 -0.04619 0.29034 1.17421 0.81398 0.74102 0.84099 0.87239 0.91986 0.86695 0.11051 0.09779 0.29151 0.49608 0.16783</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5344 2.2627 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.4338 -82.7270 -77.9881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.5644 -0.0018 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.0508 5.6560 10.3948 4.5644 -0.0018 -0.0011</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.3549 -61.6301 0.0075 -2.2058 -8.3879 0.0180 -7.7830 -28.4456 0.0086 0.0033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2559.0407 -1019.8841 -76.4845 -31.4186 -0.1509 -28.3978 -0.1260 -0.1099 -0.1265 -579.3673 -357.3589 -182.8954 -0.0597 -0.0334 -24.7527</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.127703"
                                 y3="2.478768"
                                 z3="0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.844026"
                                 y3="1.773701"
                                 z3="0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.150638"
                                 y3="-2.200143"
                                 z3="-0.002244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.362124"
                                 y3="-0.260234"
                                 z3="-0.002067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.05347"
                                 y3="-1.552461"
                                 z3="-0.001727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.574044"
                                 y3="0.687447"
                                 z3="-0.001977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.252225"
                                 y3="-0.912202"
                                 z3="0.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.737152"
                                 y3="-0.302337"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.993579"
                                 y3="-0.154209"
                                 z3="0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.266502"
                                 y3="-0.843812"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.33162"
                                 y3="0.032928"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.87497"
                                 y3="1.239939"
                                 z3="0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.356325"
                                 y3="-1.930886"
                                 z3="0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4HClN2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.57179999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 3.054226 0.000000 4.678968 4.975888 0.000000 3.004319 4.672108 2.287126 0.000000 6.564706 3.993119 5.244257 6.544440 0.000000 5.976517 2.938188 6.411720 7.000609 2.299605 0.000000 3.393255 4.098884 1.291946 1.287226 5.344187 6.041878 0.000000 5.603692 2.809601 5.243297 6.099422 1.289523 1.296172 5.026512 0.000000 2.866846 2.663387 2.350455 2.370918 4.281790 4.644521 1.469266 3.733671 0.000000 4.095333 2.680468 2.771679 3.675254 2.875653 3.644804 2.519655 2.529290 1.436439 0.000000 4.236631 1.807772 4.136753 4.702890 2.340562 2.335994 3.706374 1.444965 2.332717 1.379546 0.000000 1.761827 1.799959 3.668992 2.904558 4.819766 4.483189 2.555101 3.927600 1.399185 2.375916 2.515137 0.000000 5.061170 3.736551 2.521383 4.076512 2.723564 4.148419 2.800402 2.884529 2.231327 1.090779 2.192661 3.401502 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1274407 0.4981833 0.3455118</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= 134 134 134 134 134 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 3403 NPrTT= 17273 LenC2= 2986 LenP2D= 10067.</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= 138 RedAO= T EigKep= 1.61D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 133 133 133 133 133 MxSgAt= 13 MxSgA2= 13.</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">-1420.03991748713</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.81573897413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.224178512997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.14398394933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328244975201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72350374913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.420480200197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.33150844054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.608004691410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.45050510715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118996666608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.46722684820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016721741046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47640883141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009181983211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47907201717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002663185762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47926815250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196135333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47928684610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018693593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935841951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071573416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935666275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001756760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935863112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001968364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935859478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000036341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935871309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935871963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935872152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935872174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935872174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.47935872174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1420.47935872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.417480508622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.139415329821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.410418896424e+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=47418540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77364 IEndB=       77364 NGot=   939524096 MDV=   893448297</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448297 LenY=   893428812</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=   9591 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">2.10249615e-01 8.90207912e-01 2.64196986e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">17 16 8 8 8 8 7 7 6 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034959861 0.046328042 0.000017381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023408373 0.051645509 0.000022006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841322 -0.099530916 -0.000024595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.084211598 0.052346456 0.000010884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027341802 -0.097467798 -0.000024763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.062502619 0.080881318 0.000018676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064345828 0.033454676 0.000015397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071242784 0.012507783 -0.000007032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012945723 -0.009049921 0.000000416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007409115 -0.014487144 -0.000004465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006784624 -0.019770596 -0.000000442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007228256 -0.038393598 -0.000027036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000994057 0.001536189 0.000003574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.099530916</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.039231166</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">-1420.51719642284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51719655302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740015792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203604901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51739609544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004062479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740029700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004201556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740032094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740051675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740052581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740052606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740052623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740052624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51740052624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1420.51740053</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.416048754659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.084836120319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384185859290e+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=47418540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77364 IEndB=       77364 NGot=   939524096 MDV=   893448297</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448297 LenY=   893428812</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=   9591 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="138">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="138">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="138">-100.782687 -88.204542 -18.835488 -18.834760 -18.832531 -18.831442 -14.251608 -14.248399 -10.064211 -10.038657 -10.032058 -9.996272 -9.261095 -7.804971 -7.087868 -7.073141 -7.071576 -5.827298 -5.822285 -5.815931 -1.145978 -1.144278 -0.991054 -0.988781 -0.912354 -0.854191 -0.801727 -0.765813 -0.710530 -0.655237 -0.560676 -0.552913 -0.532560 -0.510161 -0.503303 -0.503073 -0.478854 -0.474302 -0.453608 -0.443350 -0.421443 -0.395785 -0.358600 -0.337712 -0.309419 -0.298204 -0.297010 -0.292537 -0.285439 -0.281881 -0.273434 -0.267557 -0.178029 -0.169279 -0.092911 -0.086262 -0.081963 -0.028536 -0.018901 0.030530 0.069102 0.104154 0.114930 0.134101 0.145564 0.179078 0.180136 0.218019 0.236238 0.249408 0.270327 0.282292 0.302393 0.307407 0.310592 0.352312 0.352411 0.362136 0.377617 0.418141 0.422887 0.456385 0.471798 0.485593 0.494172 0.502758 0.509771 0.529585 0.531065 0.534999 0.554654 0.605602 0.627359 0.627770 0.641387 0.659584 0.669998 0.697026 0.705606 0.714671 0.739461 0.764022 0.772128 0.796895 0.845631 0.853723 0.917675 0.933226 0.990020 1.019405 1.075683 1.253520 1.279320 1.355986 1.509042 1.518260 1.696179 1.721856 5.009902 5.038508 5.154243 5.804526 5.832356 5.842245 7.375921 8.786062 22.212055 22.422943 22.544659 22.645341 31.277140 31.324965 41.414061 41.416864 41.513209 41.524683 191.645100 217.690561</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="138">137.016824 121.095842 29.116743 29.116917 29.116673 29.116725 22.046745 22.046887 15.955526 15.953565 15.954874 15.953726 21.398943 18.393567 20.478465 20.498490 20.500013 17.455141 17.461499 17.472491 2.487041 2.495108 2.805767 2.811174 1.897231 2.557889 2.108008 2.360244 2.141075 2.354559 1.950138 2.308372 2.438148 1.626781 2.204884 1.757433 2.473126 2.355919 2.139737 2.077712 1.466004 2.040468 1.925583 2.429485 1.866835 2.457589 2.402908 2.425700 2.444946 1.847469 2.586714 2.630672 2.408181 2.620945 2.326278 2.632794 2.691656 1.956477 2.810669 3.490213 3.546245 2.172376 2.515193 1.970268 2.350968 2.001164 3.253083 1.334038 3.019229 1.457489 1.425409 1.944324 1.813350 1.564924 2.103954 2.648184 1.636345 2.534672 2.584381 2.965839 2.163701 2.112947 2.654192 2.443012 2.418826 2.572222 2.613528 2.604265 2.171756 2.481708 2.463630 2.629228 2.973352 2.514403 2.642936 2.823120 2.709478 2.364463 2.629775 2.291326 2.345812 2.516747 2.430344 2.768098 2.620411 2.560485 2.895261 2.839852 2.898309 3.152101 3.807417 2.763489 3.951271 4.075539 4.894797 4.906346 5.360597 5.366029 13.830339 13.880767 13.866777 16.510530 16.574376 16.507804 29.817799 34.881133 57.404779 57.404926 57.403100 57.391077 80.067027 80.066700 105.851603 105.851853 105.839290 105.838302 495.317390 561.986090</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.416048754659D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT602.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 03:04:51 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl S O O O O N N C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.224891 0.523337 -0.169092 -0.166517 -0.153772 -0.179200 0.055513 0.104158 0.575946 -0.281800 -0.140336 -0.729218 0.336089</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="47">-18.83144 -14.25161 -14.24840 -10.06421 -10.03866 -10.03206 -9.99627 -9.26110 -7.80497 -7.08787 -7.07314 -7.07158 -5.82730 -5.82229 -5.81593 -1.14598 -1.14428 -0.99105 -0.98878 -0.91235 -0.85419 -0.80173 -0.76581 -0.71053 -0.65524 -0.56068 -0.55291 -0.53256 -0.51016 -0.50330 -0.50307 -0.47885 -0.47430 -0.45361 -0.44335 -0.42144 -0.39578 -0.35860 -0.33771 -0.30942 -0.29820 -0.29701 -0.29254 -0.28544 -0.28188 -0.27343 -0.26756</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.17803 -0.16928 -0.09291 -0.08626 -0.08196 -0.02854 -0.01890 0.03053 0.06910 0.10415 0.11493 0.13410 0.14556 0.17908 0.18014 0.21802 0.23624 0.24941 0.27033 0.28229 0.30239 0.30741 0.31059 0.35231 0.35241 0.36214 0.37762 0.41814 0.42289 0.45639 0.47180 0.48559 0.49417 0.50276 0.50977 0.52958 0.53106 0.53500 0.55465 0.60560 0.62736 0.62777 0.64139 0.65958 0.67000 0.69703 0.70561 0.71467 0.73946 0.76402 0.77213 0.79689 0.84563 0.85372 0.91768 0.93323 0.99002 1.01941 1.07568 1.25352 1.27932 1.35599 1.50904 1.51826 1.69618 1.72186 5.00990 5.03851 5.15424 5.80453 5.83236 5.84225 7.37592 8.78606 22.21206 22.42294 22.54466 22.64534 31.27714 31.32497 41.41406 41.41686 41.51321 41.52468 191.64510 217.69056</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="138">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="138">-100.78269 -88.20454 -18.83549 -18.83476 -18.83253 -18.83144 -14.25161 -14.24840 -10.06421 -10.03866 -10.03206 -9.99627 -9.26110 -7.80497 -7.08787 -7.07314 -7.07158 -5.82730 -5.82229 -5.81593 -1.14598 -1.14428 -0.99105 -0.98878 -0.91235 -0.85419 -0.80173 -0.76581 -0.71053 -0.65524 -0.56068 -0.55291 -0.53256 -0.51016 -0.50330 -0.50307 -0.47885 -0.47430 -0.45361 -0.44335 -0.42144 -0.39578 -0.35860 -0.33771 -0.30942 -0.29820 -0.29701 -0.29254 -0.28544 -0.28188 -0.27343 -0.26756 -0.17803 -0.16928 -0.09291 -0.08626 -0.08196 -0.02854 -0.01890 0.03053 0.06910 0.10415 0.11493 0.13410 0.14556 0.17908 0.18014 0.21802 0.23624 0.24941 0.27033 0.28229 0.30239 0.30741 0.31059 0.35231 0.35241 0.36214 0.37762 0.41814 0.42289 0.45639 0.47180 0.48559 0.49417 0.50276 0.50977 0.52958 0.53106 0.53500 0.55465 0.60560 0.62736 0.62777 0.64139 0.65958 0.67000 0.69703 0.70561 0.71467 0.73946 0.76402 0.77213 0.79689 0.84563 0.85372 0.91768 0.93323 0.99002 1.01941 1.07568 1.25352 1.27932 1.35599 1.50904 1.51826 1.69618 1.72186 5.00990 5.03851 5.15424 5.80453 5.83236 5.84225 7.37592 8.78606 22.21206 22.42294 22.54466 22.64534 31.27714 31.32497 41.41406 41.41686 41.51321 41.52468 191.64510 217.69056</array>
                        <matrix cols="138"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  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">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  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="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="138">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="138">0.74388 1.22394 0.97558 1.00867 1.11250 0.90292 1.79224 1.79215 1.80193 0.22744 0.22741 0.22719 0.79731 0.79727 0.91454 0.68825 0.68200 0.91637 0.74115 1.22717 0.97997 1.00476 1.12648 0.81524 1.79017 1.79581 1.80685 0.21152 0.21020 0.20889 0.60042 0.67975 0.81395 0.29430 0.42639 0.79767 1.13278 0.85879 0.99406 0.93389 1.36997 0.87020 1.03884 0.44451 0.17799 0.36677 1.13279 0.85877 0.99521 0.93273 1.00393 1.24213 1.03145 0.24572 0.37389 0.36286 1.13280 0.85877 0.99586 0.93307 1.33733 0.89077 1.04718 0.42946 0.19053 0.36362 1.13280 0.85878 0.99471 0.93555 1.17213 1.05761 1.04437 0.34254 0.28681 0.37061 1.15964 0.83050 0.89482 0.63245 0.97936 0.96092 0.97685 0.13743 0.08136 0.30781 1.15962 0.83052 0.89348 0.62490 0.98935 0.95420 0.98054 0.15581 0.02258 0.30063 1.17433 0.81413 0.76701 0.25289 0.83276 0.87678 0.88347 -0.10018 -0.35364 0.20694 1.17437 0.81406 0.75909 0.54659 0.88177 0.98299 0.75149 0.07924 0.11069 0.17064 1.17436 0.81406 0.75801 0.53302 0.83126 0.84841 0.90304 -0.03598 -0.02442 0.27998 1.17445 0.81397 0.73266 0.91129 0.81879 0.88615 0.83794 0.12449 0.07406 0.28756 0.49428 0.15953</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl S O O O O N N C C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.168409 0.469304 -0.187806 -0.179489 -0.179403 -0.195916 0.038864 0.088363 0.645501 -0.270917 -0.081743 -0.661364 0.346198</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.33144627e-01 1.06239400e+00 4.34519471e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5926 2.7003 0.0110</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7646</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0521 -82.4312 -78.8953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.2782 0.0036 -0.0099</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.9259 6.6950 10.2308 4.2782 0.0036 -0.0099</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.5375 -62.0604 0.0162 -3.2537 -6.7270 0.1200 -8.1507 -30.5772 0.0354 -0.0189</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2632.0267 -1121.3130 -77.8548 -41.0590 -0.1604 -38.1804 -0.2144 -0.1188 -0.1886 -600.3768 -369.4644 -202.5641 -0.1407 -0.0154 -28.8081</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">-1420.5174005</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.815E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.742E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.5839719,4.977586,7.6063859,3.180733,0.0026944,-0.0073315</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H1Cl1N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2331446 1.062394 0.0043452</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.12770298"
                        y3="2.47876784"
                        z3="0.00076909">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019748 -0.000096503 -0.000000635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000337496 0.000152338 -0.000038116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000136926 -0.000062099 0.000299151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000303574 0.000066796 0.000297259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000131603 -0.000170913 0.000128587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000074821 0.000272424 0.000130285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000557822 -0.000540044 -0.000851023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.001194816 -0.000490503 -0.000362724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001051886 -0.000565572 0.000192644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000218489 -0.000133061 0.000046052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.001232144 0.000281618 0.000097997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000378821 0.001322424 0.000066043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036395 -0.000036905 -0.000005521</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.84402648"
                        y3="1.77370094"
                        z3="0.00049506"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.1506381"
                        y3="-2.20014269"
                        z3="-0.00224445"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.36212378"
                        y3="-0.26023358"
                        z3="-0.00206691"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.05346994"
                        y3="-1.55246106"
                        z3="-0.00172687"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.57404391"
                        y3="0.68744652"
                        z3="-0.00197657"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.25222469"
                        y3="-0.91220197"
                        z3="0.00138653"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.73715236"
                        y3="-0.30233662"
                        z3="-0.00010856"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99357938"
                        y3="-0.15420913"
                        z3="0.00088974"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26650172"
                        y3="-0.84381161"
                        z3="0.00059769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3316195"
                        y3="0.03292771"
                        z3="0.00025282"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8749703"
                        y3="1.23993924"
                        z3="0.00055264"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.35632531"
                        y3="-1.93088558"
                        z3="0.00068078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.57179999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222947</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-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">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4HClN2O4S)]</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="Cl"
                        id="a1"
                        x3="2.1277"
                        y3="2.47877"
                        z3="0.00077"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.84403"
                        y3="1.7737"
                        z3="0.0005"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.15064"
                        y3="-2.20014"
                        z3="-0.00224"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.36212"
                        y3="-0.26023"
                        z3="-0.00207"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.05347"
                        y3="-1.55246"
                        z3="-0.00173"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.57404"
                        y3="0.68745"
                        z3="-0.00198"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.25223"
                        y3="-0.9122"
                        z3="0.00139"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.73715"
                        y3="-0.30234"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.99358"
                        y3="-0.15421"
                        z3="0.00089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2665"
                        y3="-0.84381"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.33162"
                        y3="0.03293"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.87497"
                        y3="1.23994"
                        z3="0.00055"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.35633"
                        y3="-1.93089"
                        z3="0.00068"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
               </bondArray>
               <formula concise="C4HClN2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.57179999999994</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/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-551.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=000222947-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222947</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">35 32 16 16 16 16 14 14 12 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">3 0 0 0 0 0 2 2 0 0 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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">0.001350 0.000477 0.004818 0.002163</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.013743e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">864.0840699677</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">138</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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="Cl"
                                 id="a1"
                                 x3="2.127703"
                                 y3="2.478768"
                                 z3="0.000769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.844026"
                                 y3="1.773701"
                                 z3="0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.150638"
                                 y3="-2.200143"
                                 z3="-0.002244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.362124"
                                 y3="-0.260234"
                                 z3="-0.002067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.05347"
                                 y3="-1.552461"
                                 z3="-0.001727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.574044"
                                 y3="0.687447"
                                 z3="-0.001977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.252225"
                                 y3="-0.912202"
                                 z3="0.001387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.737152"
                                 y3="-0.302337"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.993579"
                                 y3="-0.154209"
                                 z3="0.00089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.266502"
                                 y3="-0.843812"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.33162"
                                 y3="0.032928"
                                 z3="0.000253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.87497"
                                 y3="1.239939"
                                 z3="0.000553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.356325"
                                 y3="-1.930886"
                                 z3="0.000681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4HClN2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.57179999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 3.054225 0.000000 4.678968 4.975887 0.000000 3.004319 4.672108 2.287126 0.000000 6.564706 3.993119 5.244257 6.544440 0.000000 5.976517 2.938189 6.411721 7.000609 2.299605 0.000000 3.393256 4.098884 1.291946 1.287226 5.344188 6.041879 0.000000 5.603692 2.809601 5.243297 6.099422 1.289523 1.296173 5.026512 0.000000 2.866846 2.663387 2.350456 2.370919 4.281789 4.644521 1.469266 3.733671 0.000000 4.095333 2.680468 2.771680 3.675255 2.875653 3.644804 2.519655 2.529290 1.436439 0.000000 4.236632 1.807772 4.136754 4.702891 2.340562 2.335993 3.706375 1.444965 2.332718 1.379547 0.000000 1.761828 1.799958 3.668992 2.904559 4.819766 4.483189 2.555101 3.927600 1.399184 2.375916 2.515137 0.000000 5.061170 3.736552 2.521383 4.076512 2.723564 4.148420 2.800402 2.884529 2.231327 1.090779 2.192662 3.401502 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4HClN2O4S</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="Cl"
                                 id="a1"
                                 x3="-2.262394"
                                 y3="-1.87868"
                                 z3="-0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.773206"
                                 y3="-1.541892"
                                 z3="0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.713624"
                                 y3="2.767996"
                                 z3="-0.001176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.152999"
                                 y3="0.990598"
                                 z3="-0.001906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.372399"
                                 y3="1.489477"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.615467"
                                 y3="-0.797246"
                                 z3="-0.001618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.971774"
                                 y3="1.502107"
                                 z3="0.001912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.905745"
                                 y3="0.287353"
                                 z3="0.000589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.815142"
                                 y3="0.596046"
                                 z3="0.001209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.519738"
                                 y3="1.126565"
                                 z3="0.00131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.469786"
                                 y3="0.126285"
                                 z3="0.000692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.867718"
                                 y3="-0.80215"
                                 z3="0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.741676"
                                 y3="2.194526"
                                 z3="0.001851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                        </bondArray>
                        <formula concise="C4HClN2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.57179999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,11,12,1,7,8,3,4,5,6,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,8.1,9.1,10.1,11.1/rA:13ClSO1O1O1O1NNC3C3C3C3H/rB:;;;;;s3s4;s5s6;s7;s9;s2s8s10;s1s2s9;s10;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1274405 0.4981833 0.3455118</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= 3403 NPrTT= 17273 LenC2= 2986 LenP2D= 10067.</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= 138 RedAO= T EigKep= 1.61D-03 NBF= 138</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138</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= 133 133 133 133 133 MxSgAt= 13 MxSgA2= 13.</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">-1420.02914204441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.27486787036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.754274174053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1416.91909221083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.355775659532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1417.75599505176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.836902840938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.42965486746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.673659815697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1419.96270196241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.533047094945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.44201126715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479309304748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.42964401544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012367251719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.32565345437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103990561069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.50478106427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179127609901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51546253250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010681468229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51701219948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001549666988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51713431471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122115223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51714642933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012114624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51715034529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003915954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738347879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233133501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738100832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002470463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738354868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002540357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738368874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738390031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738391661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738391736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738391730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738391741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1420.51738391744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1420.51738392</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.416048855605e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.084836498173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.384186188682e+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=47418760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       77584 IEndB=       77584 NGot=   939524096 MDV=   893448077</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   893448077 LenY=   893428592</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=   9591 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=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 939523824 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=47345454.</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= 9591 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 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 1.06D-14 2.38D-09 XBig12= 6.37D+02 1.90D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 1.06D-14 2.38D-09 XBig12= 9.74D+02 7.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 1.06D-14 2.38D-09 XBig12= 3.07D+00 2.47D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 1.06D-14 2.38D-09 XBig12= 1.24D-02 1.80D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 4 Test12= 1.06D-14 2.38D-09 XBig12= 5.59D-06 2.90D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.06D-14 2.38D-09 XBig12= 2.23D-09 8.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 2.38D-09 XBig12= 5.08D-13 7.33D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.06D-14 2.38D-09 XBig12= 3.78D-16 2.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 222 with 42 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 107.00 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">161.677 7.037 124.739 0.005 0.007 34.571</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">393.154 39.625 390.021 0.016 0.063 49.015</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">PT370.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 03:06:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-100.78268 -88.20454 -18.83548 -18.83475 -18.83253 -18.83143 -14.25160 -14.24839 -10.06421 -10.03865 -10.03205 -9.99627 -9.26109 -7.80497 -7.08787 -7.07314 -7.07157 -5.82730 -5.82229 -5.81593 -1.14597 -1.14427 -0.99105 -0.98878 -0.91235 -0.85419 -0.80172 -0.76581 -0.71053 -0.65523 -0.56067 -0.55291 -0.53256 -0.51016 -0.50330 -0.50307 -0.47885 -0.47430 -0.45361 -0.44334 -0.42144 -0.39578 -0.35860 -0.33771 -0.30942 -0.29820 -0.29701 -0.29253 -0.28543 -0.28188 -0.27343 -0.26755</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.17802 -0.16928 -0.09291 -0.08625 -0.08195 -0.02853 -0.01888 0.03054 0.06911 0.10417 0.11494 0.13413 0.14558 0.17909 0.18015 0.21798 0.23625 0.24943 0.27036 0.28232 0.30242 0.30741 0.31057 0.35232 0.35241 0.36216 0.37763 0.41816 0.42291 0.45639 0.47183 0.48561 0.49420 0.50276 0.50980 0.52963 0.53107 0.53501 0.55468 0.60556 0.62735 0.62781 0.64139 0.65958 0.67000 0.69703 0.70566 0.71468 0.73948 0.76405 0.77216 0.79691 0.84561 0.85369 0.91771 0.93324 0.99003 1.01942 1.07563 1.25350 1.27932 1.35602 1.50904 1.51828 1.69619 1.72187 5.00989 5.03853 5.15422 5.80446 5.83239 5.84220 7.37592 8.78603 22.21206 22.42295 22.54466 22.64534 31.27714 31.32497 41.41407 41.41687 41.51322 41.52469 191.64510 217.69056</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl S O O O O N N C C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">0.168495 0.469439 -0.187819 -0.179492 -0.179451 -0.195935 0.038849 0.088444 0.645538 -0.270749 -0.081925 -0.661532 0.346138</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl S O O O O N N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.168495 0.469439 -0.187819 -0.179492 -0.179451 -0.195935 0.038849 0.088444 0.645538 0.075389 -0.081925 -0.661532</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">-3.61185315e-01 -1.02610998e+00 3.88568897e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61677448e+02 7.03659285e+00 1.24738911e+02 5.28839547e-03 7.04335321e-03 3.45705505e+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">-8.7690 -7.7567 -0.0007 0.0013 0.0021 4.7505 35.3776 68.6499 99.3170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">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="33">35.3664 68.6493 99.3154 129.3732 149.7742 181.6257 274.0485 288.7413 306.1771 341.3550 414.3804 453.2856 454.0183 550.8777 605.9152 663.6992 673.0999 701.6001 712.8665 728.7120 861.3840 921.7631 990.6097 1037.8552 1141.2214 1201.6476 1219.8885 1336.6080 1363.6644 1381.3857 1461.2730 1540.9913 3217.7333</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">16.3358 16.7470 19.6174 15.8530 8.8355 20.8315 14.6279 12.0390 17.2642 17.9155 20.5283 19.7282 6.5573 6.1543 7.3417 11.3723 9.8987 8.0418 9.7947 10.5952 13.5830 1.4082 11.1433 4.3443 1.8439 13.1092 9.2626 6.9956 14.3359 11.4380 12.0760 8.2266 1.0963</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0120 0.0465 0.1140 0.1563 0.1168 0.4049 0.6473 0.5914 0.9535 1.2300 2.0768 2.3883 0.7964 1.1004 1.5881 2.9515 2.6423 2.3323 2.9326 3.3149 5.9380 0.7049 6.4427 2.7570 1.4149 11.1527 8.1213 7.3635 15.7069 12.8597 15.1928 11.5098 6.6878</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.0864 0.3128 2.9706 5.3259 4.0808 0.0533 0.4191 0.3524 0.5345 0.5819 1.6492 1.7675 8.3271 0.4066 28.5081 5.7323 19.6711 22.2008 2.5242 11.3360 2.7631 28.9853 43.3809 18.5652 54.4264 397.7945 142.0412 87.3844 74.5297 59.3921 191.0071 55.3994 27.6039</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">17 16 8 8 8 8 7 7 6 6 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 0.63 0.00 0.00 -0.74 0.00 0.00 -0.14 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 -0.64 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 0.34 0.00 0.00 -0.45 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.24 0.00 0.00 0.50 0.00 0.00 -0.02 0.00 0.00 0.13 0.00 0.00 -0.24 0.00 0.00 -0.30 0.00 0.00 -0.33 0.00 0.00 -0.21 0.00 0.00 -0.19 -0.17 -0.01 0.00 -0.05 -0.21 0.00 0.39 -0.02 0.00 0.07 0.24 0.00 -0.42 0.28 0.00 0.31 0.36 0.00 0.15 0.02 0.00 -0.03 0.12 0.00 0.02 -0.15 0.00 0.02 -0.21 0.00 0.01 -0.21 0.00 -0.06 -0.14 0.00 0.06 -0.22 0.00 0.00 0.00 -0.07 0.00 0.00 0.25 0.00 0.00 0.21 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.06 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0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.06 0.01 0.00 -0.04 -0.06 0.00 -0.03 0.04 0.00 -0.02 0.02 0.00 0.06 -0.01 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 0.07 0.14 0.00 0.00 -0.07 0.00 0.95 -0.19 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.41 0.00 -0.34 -0.07 0.00 -0.07 -0.10 0.00 -0.08 0.08 0.00 0.49 -0.47 0.00 0.25 0.02 0.00 -0.11 0.08 0.00 -0.07 -0.04 0.00 -0.10 0.02 0.00 0.04 0.07 0.00 0.31 -0.13 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.08 0.00 0.11 0.02 0.00 -0.12 -0.16 0.00 -0.22 0.20 0.00 -0.14 0.10 0.00 0.56 0.02 0.00 0.00 -0.04 0.00 0.03 0.15 0.00 -0.22 -0.27 0.00 0.03 -0.02 0.00 -0.54 0.28 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.11 -0.04 0.00 -0.05 -0.09 0.00 0.02 -0.03 0.00 0.05 0.19 0.00 0.11 0.11 0.00 0.47 -0.04 0.00 -0.27 -0.20 0.00 -0.17 0.21 0.00 -0.04 0.11 0.00 0.55 -0.42 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.07 0.00 -0.10 -0.04 0.00 0.14 0.37 0.00 -0.18 0.29 0.00 0.13 0.13 0.00 0.05 -0.80 0.00 0.08 0.03 0.00 -0.11 -0.04 0.00 0.00 0.06 0.00 -0.01 0.01 0.00 0.07 -0.10 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.07 -0.28 0.00 -0.28 -0.12 0.00 -0.02 -0.06 0.00 0.02 -0.04 0.00 0.47 0.45 0.00 -0.02 0.13 0.00 -0.22 0.20 0.00 0.08 0.09 0.00 0.07 -0.12 0.00 0.04 -0.24 0.00 -0.39 0.22 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.03 0.03 0.00 0.07 0.05 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.00 -0.12 -0.17 0.00 0.01 0.01 0.00 0.24 0.66 0.00 -0.32 0.01 0.00 0.19 -0.12 0.00 -0.12 -0.53 0.00 -0.06 -0.05 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.03 0.01 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 -0.05 -0.02 0.00 0.05 -0.03 0.00 -0.06 0.23 0.00 0.42 -0.32 0.00 -0.40 0.34 0.00 0.01 -0.18 0.00 -0.56 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.97 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="13">17 16 8 8 8 8 7 7 6 6 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="13">34.96885 31.97207 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">207.93456</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1600.74189 3622.64517 5223.38541</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99999 -0.00442 0.0 0.00442 0.99999 1.0E-5 0.0 -1.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05411 0.02391 0.01658</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.12744 0.49818 0.34551</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">152577.1</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="33">50.88 98.77 142.89 186.14 215.49 261.32 394.29 415.43 440.52 491.13 596.20 652.18 653.23 792.59 871.78 954.91 968.44 1009.44 1025.65 1048.45 1239.34 1326.21 1425.26 1493.24 1641.96 1728.90 1755.15 1923.08 1962.01 1987.50 2102.44 2217.14 4629.59</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.058114</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.068938</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.069882</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.019451</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1420.459270</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1420.448446</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1420.447502</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1420.497932</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">43.259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">37.623</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">106.139</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.900</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.783</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">41.481</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">31.661</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">32.457</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.192</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.468</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.955</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.618</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.903</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.675</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.312</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.571</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.481</scalar>
                        </list>
                        <list>
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</module>
