<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025737</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.9530"
                        y3="-1.8653"
                        z3="0.0669"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.3505"
                        y3="-0.0618"
                        z3="-1.7081"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.5610"
                        y3="1.7059"
                        z3="0.5870"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.1171"
                        y3="0.4830"
                        z3="0.1317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4507"
                        y3="-0.1629"
                        z3="0.4048"/>
                  <atom elementType="C" id="a6" x3="1.0508" y3="0.0527" z3="0.0627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4151"
                        y3="0.7912"
                        z3="-0.3197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9737"
                        y3="-0.9427"
                        z3="0.7746"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.5843"
                        y3="-0.0420"
                        z3="1.4870"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.3611"
                        y3="0.6850"
                        z3="-1.4067"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2108"
                        y3="1.8350"
                        z3="-0.0674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.0306"
                        y3="-0.7067"
                        z3="0.5998"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8081"
                        y3="-0.9274"
                        z3="1.8581"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.8207"
                        y3="-1.9711"
                        z3="0.4307"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
               </bondArray>
               <formula concise="C 4 H 6 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.85479999999995</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/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/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-5501.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=000025737.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025737</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 35 35 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 3 3 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">5 6 6 7 6 7 9 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8068 1.7996 1.8078 1.7876 1.555 1.5379 1.0971 1.5328 1.0935 1.0931 1.0969 1.0962 1.0951</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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 6 6 7 2 2 2 3 3 5 4 4 4 5 5 10 6 6 6 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">6 7 9 7 9 9 3 5 8 5 8 8 5 10 11 10 11 11 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">110.9731 108.7895 104.741 114.5725 108.6218 108.6605 107.2507 111.6206 108.3864 109.6026 106.8125 112.9034 111.785 106.337 106.5166 112.1519 111.4972 108.2365 111.4941 111.0421 112.326 107.4611 106.6548 107.6016</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 3 3 3 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">2 3 8 2 3 8 2 3 8 4 10 11 4 10 11 4 10 11 12 13 14 12 13 14 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">67.6885 -173.6408 -54.7085 -55.9928 62.6779 -178.3898 -177.6836 -59.0129 59.9194 55.3799 -63.9456 174.4881 -179.7794 60.8951 -60.6713 -58.1097 -177.4353 60.9984 61.6603 -178.5367 -57.9899 -53.6104 66.1927 -173.2605 -174.1495 -54.3464 66.2004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">74</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2926 NPrTT= 13062 LenC2= 2639 LenP2D= 8237.</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= 124 RedAO= T EigKep= 5.14D-03 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 7 out of a maximum of 74</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="36">0.00295 0.00333 0.00664 0.03572 0.04724 0.05067 0.05245 0.05690 0.05722 0.05839 0.06923 0.09451 0.14309 0.15143 0.15750 0.16013 0.16123 0.16226 0.16976 0.18588 0.19764 0.20364 0.22852 0.25010 0.25961 0.27248 0.27722 0.29364 0.30274 0.33339 0.34091 0.34119 0.34240 0.34407 0.34716 0.35571</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.87571715D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00040504 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000029 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="64">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 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="64">3.58135 3.56500 3.61801 3.54435 2.91976 2.88765 2.08355 2.87596 2.07386 2.07886 2.08041 2.08724 2.08230 1.90388 1.90311 1.81902 2.00404 1.88260 1.94183 1.87379 1.92518 1.90452 1.83638 1.87748 2.03831 1.92412 1.86238 1.85012 1.95460 1.92965 1.93893 1.91775 1.91789 1.91913 1.90112 1.90691 1.90082 1.29371 -2.97379 -0.89343 -0.84798 1.16771 -3.03511 -3.02384 -1.00815 1.07221 1.26373 -0.80700 -2.97944 -2.87735 1.33510 -0.83734 -0.73298 -2.80371 1.30704 1.05196 -3.13963 -1.04755 -0.97561 1.11598 -3.07512 -3.03375 -0.94216 1.14992</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="64">0.00020 -0.00022 0.00005 -0.00006 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="64">0.00027 -0.00045 -0.00009 0.00006 -0.00026 0.00021 0.00001 -0.00008 0.00008 -0.00002 0.00007 0.00002 0.00003 -0.00002 -0.00013 -0.00016 0.00009 0.00040 -0.00020 0.00024 0.00009 0.00001 0.00006 -0.00012 -0.00025 0.00013 0.00014 0.00000 0.00002 -0.00007 -0.00021 0.00014 0.00015 0.00010 -0.00006 -0.00017 -0.00016 -0.00054 -0.00018 -0.00043 -0.00040 -0.00005 -0.00030 -0.00053 -0.00017 -0.00042 -0.00108 -0.00137 -0.00105 -0.00115 -0.00143 -0.00112 -0.00070 -0.00098 -0.00067 0.00007 0.00016 0.00013 -0.00016 -0.00006 -0.00010 0.00001 0.00010 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="64">0.00096 -0.00090 0.00029 -0.00026 -0.00005 -0.00024 -0.00007 0.00021 -0.00007 0.00015 -0.00005 -0.00002 0.00004 0.00006 -0.00006 -0.00008 0.00025 -0.00006 -0.00015 -0.00015 0.00041 0.00036 -0.00038 -0.00023 -0.00008 -0.00008 0.00013 -0.00011 -0.00006 -0.00010 0.00022 0.00006 0.00000 0.00001 -0.00004 -0.00006 0.00003 0.00074 0.00055 -0.00006 0.00059 0.00040 -0.00021 0.00065 0.00046 -0.00015 0.00056 0.00049 0.00032 0.00077 0.00070 0.00052 0.00077 0.00070 0.00052 -0.00024 -0.00025 -0.00021 -0.00012 -0.00013 -0.00009 0.00058 0.00057 0.00061</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="64">0.00124 -0.00135 0.00021 -0.00019 -0.00030 -0.00003 -0.00006 0.00013 0.00001 0.00013 0.00002 0.00000 0.00007 0.00004 -0.00019 -0.00023 0.00034 0.00035 -0.00034 0.00008 0.00050 0.00038 -0.00032 -0.00035 -0.00033 0.00005 0.00027 -0.00011 -0.00003 -0.00017 0.00001 0.00020 0.00015 0.00011 -0.00010 -0.00023 -0.00012 0.00020 0.00037 -0.00050 0.00019 0.00035 -0.00051 0.00012 0.00029 -0.00058 -0.00052 -0.00087 -0.00073 -0.00038 -0.00074 -0.00059 0.00007 -0.00029 -0.00014 -0.00017 -0.00009 -0.00008 -0.00028 -0.00020 -0.00019 0.00059 0.00067 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="64">3.58259 3.56364 3.61822 3.54416 2.91946 2.88763 2.08349 2.87609 2.07387 2.07899 2.08043 2.08724 2.08237 1.90392 1.90292 1.81879 2.00438 1.88295 1.94149 1.87388 1.92569 1.90490 1.83606 1.87714 2.03798 1.92417 1.86266 1.85001 1.95457 1.92948 1.93894 1.91795 1.91803 1.91924 1.90102 1.90667 1.90069 1.29391 -2.97342 -0.89392 -0.84779 1.16806 -3.03562 -3.02372 -1.00787 1.07164 1.26321 -0.80788 -2.98017 -2.87774 1.33436 -0.83794 -0.73291 -2.80400 1.30689 1.05179 -3.13972 -1.04764 -0.97589 1.11579 -3.07531 -3.03317 -0.94149 1.15060</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">0.000219 0.000043 0.001287 0.000405</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.945844e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 3 4 5 5 5 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">5 6 6 7 6 7 9 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8952 1.8865 1.9146 1.8756 1.5451 1.5281 1.1026 1.5219 1.0974 1.1001 1.1009 1.1045 1.1019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 1 6 6 7 2 2 2 3 3 5 4 4 4 5 5 10 6 6 6 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">6 7 9 7 9 9 3 5 8 5 8 8 5 10 11 10 11 11 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">109.0844 109.0402 104.2224 114.8233 107.8651 111.2586 107.3604 110.3049 109.1212 105.2167 107.572 116.7864 110.2437 106.7067 106.0042 111.9905 110.561 111.0926 109.8789 109.8869 109.958 108.9262 109.2577 108.9087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 3 3 3 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">2 3 8 2 3 8 2 3 8 4 10 11 4 10 11 4 10 11 12 13 14 12 13 14 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">74.1241 -170.3857 -51.1895 -48.5854 66.9048 -173.899 -173.2532 -57.763 61.4332 72.4064 -46.238 -170.7095 -164.8603 76.4953 -47.9762 -41.9964 -160.6409 74.8876 60.273 -179.8877 -60.0204 -55.8982 63.9412 -176.1916 -173.8212 -53.9818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.9530"
                                 y3="-1.8653"
                                 z3="0.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.3505"
                                 y3="-0.0618"
                                 z3="-1.7081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.5610"
                                 y3="1.7059"
                                 z3="0.5870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.1171"
                                 y3="0.4830"
                                 z3="0.1317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4507"
                                 y3="-0.1629"
                                 z3="0.4048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0508" y3="0.0527" z3="0.0627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4151"
                                 y3="0.7912"
                                 z3="-0.3197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9737"
                                 y3="-0.9427"
                                 z3="0.7746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.5843"
                                 y3="-0.0420"
                                 z3="1.4870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.3611"
                                 y3="0.6850"
                                 z3="-1.4067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.2108"
                                 y3="1.8350"
                                 z3="-0.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.0306"
                                 y3="-0.7067"
                                 z3="0.5998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.8081"
                                 y3="-0.9274"
                                 z3="1.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.8207"
                                 y3="-1.9711"
                                 z3="0.4307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.85479999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.421893 0.000000 4.398201 2.904575 0.000000 3.194063 4.862214 4.856686 0.000000 1.806834 2.778289 2.751826 2.757074 0.000000 2.773798 1.799629 1.807834 4.190622 1.554998 0.000000 2.723966 3.209954 3.242831 1.787611 1.537945 2.602359 0.000000 3.149223 2.707058 2.687117 5.325616 2.573433 1.532765 3.960791 0.000000 2.340309 3.735305 2.909891 2.920195 1.097097 2.170519 2.156065 2.803950 0.000000 2.973562 2.828662 3.681813 2.343291 2.197566 2.894167 1.093510 4.304459 3.083090 0.000000 3.711700 3.584690 2.850926 2.345533 2.189139 2.882422 1.093120 4.308784 2.516305 1.771670 0.000000 4.182751 2.926608 2.824983 6.279229 3.528908 2.187412 4.780526 1.096945 3.781065 5.024928 4.989476 0.000000 3.422240 3.698168 2.934454 5.406226 2.792619 2.181183 4.252695 1.096189 2.577834 4.827275 4.522407 1.768201 0.000000 2.799456 2.905336 3.689472 5.522126 2.903363 2.196346 4.320162 1.095118 3.259022 4.533735 4.891267 1.758170 1.768315 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3282878 0.6660965 0.5674436</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.00059 -9.96936 -9.92046 -9.20493 -9.20021 -9.19176 -9.18197 -7.03074 -7.02609 -7.01774 -7.01676 -7.01643 -7.01188 -7.01175 -7.00790 -7.00346 -7.00322 -6.99373 -6.99328 -0.87802 -0.82558 -0.78561 -0.77202 -0.69466 -0.67783 -0.59534 -0.53760 -0.47149 -0.46286 -0.44084 -0.43420 -0.39041 -0.38458 -0.37510 -0.36233 -0.35803 -0.30817 -0.29785 -0.28956 -0.27829 -0.27446 -0.27124 -0.26224 -0.25805</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.05705 -0.03827 -0.01398 0.01327 0.07855 0.09908 0.10692 0.12253 0.14577 0.14823 0.16963 0.17485 0.18911 0.23200 0.24348 0.26304 0.28028 0.30034 0.32538 0.35295 0.35343 0.38482 0.40568 0.43569 0.44722 0.55549 0.57288 0.60008 0.60534 0.63453 0.64450 0.67497 0.68710 0.69987 0.72309 0.72527 0.76462 0.80528 0.82457 0.89311 0.92054 0.93196 0.96487 1.01567 1.03780 1.07967 1.08815 1.12835 1.14287 1.17083 1.29491 5.84455 5.86522 5.86627 5.87763 5.88494 5.89306 5.89352 5.89914 5.90516 5.91376 5.93802 5.96243 8.58005 8.69209 8.72139 8.78307 22.40334 22.53361 22.57710 22.59682 217.45511 217.57239 217.61167 217.67971</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="124">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="124">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="124">0.74383 1.22403 0.97416 1.01160 1.08597 0.92756 1.80123 1.78414 1.80266 0.22727 0.22892 0.22734 0.90582 0.68623 0.92265 0.91402 0.55804 0.93507 0.74384 1.22401 0.97440 1.01126 1.08542 0.92476 1.80236 1.80305 1.78266 0.22711 0.22715 0.22905 0.92113 0.92918 0.66734 0.93563 0.93443 0.49599 0.74384 1.22401 0.97442 1.01131 1.08552 0.92222 1.80095 1.78587 1.80118 0.22731 0.22878 0.22734 0.90217 0.70804 0.90490 0.91379 0.56833 0.89398 0.74382 1.22405 0.97387 1.01187 1.08482 0.91936 1.78356 1.80289 1.80194 0.22878 0.22736 0.22747 0.68089 0.92486 0.91231 0.55188 0.94616 0.93314 1.17446 0.81399 0.72523 0.68013 0.85510 0.75516 0.96036 0.04254 0.03082 0.24611 1.17463 0.81378 0.72044 0.81111 0.90830 0.79791 0.77332 0.15555 0.15869 0.10911 1.17430 0.81413 0.72521 0.77088 0.74563 0.94424 0.96119 0.04460 0.19322 0.22486 1.17422 0.81429 0.72531 0.65493 0.90351 0.90373 0.91570 0.17302 0.14287 0.16782 0.50837 0.17052 0.50779 0.19539 0.50892 0.20288 0.50747 0.22995 0.50936 0.25581 0.50655 0.23436</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6968 0.2062 1.1157</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0412</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.9907 -76.5792 -74.4882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7166 2.5231 -1.2542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6380 0.7735 2.8645 -3.7166 2.5231 -1.2542</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.0830 -2.1666 14.5862 7.2728 -8.8256 7.1481 4.7850 -1.4546 4.1733 -0.9882</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1524.7491 -631.5556 -361.9752 -35.2311 28.6742 -38.8314 -7.4429 25.8810 -15.8950 -361.8196 -316.0095 -176.2734 -7.9083 13.1814 -15.7964</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="-0.930703"
                                 y3="-1.965196"
                                 z3="0.037837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.369395"
                                 y3="0.064387"
                                 z3="-1.735173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.45636"
                                 y3="1.772785"
                                 z3="0.805249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.109814"
                                 y3="0.749456"
                                 z3="0.348135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.46426"
                                 y3="-0.164177"
                                 z3="0.39898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.043129"
                                 y3="0.032425"
                                 z3="0.12264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.387744"
                                 y3="0.75877"
                                 z3="-0.394984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.995481"
                                 y3="-0.956636"
                                 z3="0.779099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.626306"
                                 y3="-0.054745"
                                 z3="1.484068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.492773"
                                 y3="0.436215"
                                 z3="-1.43868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.03746"
                                 y3="1.79991"
                                 z3="-0.335719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.037128"
                                 y3="-0.649002"
                                 z3="0.599295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.813775"
                                 y3="-0.986903"
                                 z3="1.868148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.837091"
                                 y3="-1.964388"
                                 z3="0.362506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.85479999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.543053 0.000000 4.501055 3.062667 0.000000 3.494873 4.987264 4.701713 0.000000 1.895169 2.822967 2.757835 2.799333 0.000000 2.809572 1.886515 1.914567 4.220416 1.545068 0.000000 2.795749 3.143261 3.249263 1.875590 1.528081 2.589335 0.000000 3.182643 2.784966 2.782278 5.400048 2.612050 1.521892 3.970806 0.000000 2.415381 3.789529 2.852746 2.846909 1.102565 2.155945 2.184590 2.860796 0.000000 2.874509 2.901408 3.939419 2.430155 2.189818 3.005256 1.097440 4.361937 3.087760 0.000000 3.785098 3.280773 2.742569 2.421933 2.173931 2.768203 1.100083 4.247364 2.630669 1.812042 0.000000 4.217972 2.956349 2.899361 6.309014 3.540466 2.160457 4.748674 1.100907 3.815326 5.084392 4.844966 0.000000 3.440822 3.779762 2.978821 5.437564 2.832803 2.163266 4.291720 1.104518 2.640157 4.888111 4.555535 1.794647 0.000000 2.786771 2.955490 3.782517 5.642430 2.922038 2.162214 4.288232 1.101908 3.312546 4.482762 4.787536 1.796218 1.795265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1643623 0.6685659 0.5511500</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 2926 NPrTT= 13062 LenC2= 2631 LenP2D= 8176.</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= 124 RedAO= T EigKep= 5.52D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 120 121 121 121 121 MxSgAt= 14 MxSgA2= 14.</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">-1995.59326851459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.63141421986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038145705276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.68411156943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052697349572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69775131950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013639750068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70271029040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004958970896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70284155964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131269237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70286589168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024332046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70286708000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001188314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315741018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290330180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315768243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315767094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315770528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315770617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315770621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70315770622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1995.70315771</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.990236414391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.211090679655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.486906164693e+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=31078067.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66442 IEndB=       66442 NGot=  4160749568 MDV=  4130648002</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4130648002 LenY=  4130632185</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=   7750 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">6.67571992e-01 8.11422942e-02 4.38930732e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 17 17 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002980783 -0.029199580 -0.006616693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002074664 -0.004846182 -0.034142074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003155991 0.032874438 0.013819018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032811943 -0.003612306 0.010953493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368673 0.027921608 0.000679403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004036061 -0.030556327 0.020492682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023999084 0.005972663 -0.010301050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296011 -0.004641162 0.001657717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003132573 0.001930035 0.004622798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013827 -0.003107696 -0.003905686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005057268 0.003636295 0.003228564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002185381 0.004775842 -0.002536466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002729870 0.002014317 0.005467366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724816 -0.003161944 -0.003419073</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034142074</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013573151</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71671152985</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672338150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011851646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672243266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000948832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672381719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001384523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672382777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672383233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672383261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672383261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71672383263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1995.71672383</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.989707174399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.174882693661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.469150805881e+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=31078067.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66442 IEndB=       66442 NGot=  4160749568 MDV=  4130648002</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4130648002 LenY=  4130632185</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=   7750 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-100.723054 -100.722093 -100.712483 -100.701886 -10.059768 -10.010419 -9.979484 -9.930346 -9.201782 -9.200898 -9.191140 -9.180542 -7.027708 -7.026945 -7.017281 -7.013930 -7.013683 -7.012873 -7.012734 -7.006723 -7.003154 -7.002852 -6.992542 -6.992141 -0.857978 -0.802168 -0.769255 -0.761440 -0.701884 -0.685615 -0.603045 -0.536503 -0.467056 -0.457924 -0.440776 -0.431431 -0.386002 -0.381063 -0.372350 -0.358951 -0.354451 -0.303928 -0.295370 -0.289907 -0.279848 -0.276661 -0.274240 -0.266252 -0.261590 -0.094623 -0.069601 -0.044710 -0.026047 0.073337 0.098425 0.106592 0.114157 0.139841 0.145612 0.159596 0.176490 0.180539 0.229283 0.238434 0.265280 0.279742 0.297221 0.330135 0.342554 0.352221 0.387224 0.394518 0.430101 0.441026 0.551183 0.573477 0.590459 0.602130 0.641048 0.661436 0.674921 0.689964 0.698686 0.726015 0.729613 0.753880 0.781725 0.814437 0.876074 0.895878 0.927075 0.950090 0.989648 1.031968 1.073823 1.089229 1.118513 1.142535 1.148964 1.261859 5.844620 5.863601 5.868850 5.880755 5.887765 5.890725 5.894300 5.905212 5.912531 5.920235 5.929133 5.945816 8.578916 8.626582 8.719365 8.748556 22.378325 22.510145 22.572006 22.588765 217.449193 217.493980 217.603129 217.633439</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">137.016971 137.016956 137.017043 137.017104 15.961839 15.958464 15.957230 15.955520 21.398241 21.398161 21.398351 21.398342 20.479416 20.479093 20.479286 20.497380 20.497548 20.497594 20.497529 20.479216 20.497504 20.498035 20.497599 20.498219 1.922253 2.417822 2.871517 3.134338 2.338923 2.215416 1.829127 1.797909 1.507511 1.344982 1.400281 1.358289 1.447303 1.575158 1.569153 1.716416 1.949478 2.304321 2.325432 2.364097 2.384632 2.422504 2.487068 2.380510 2.396508 2.767584 2.602108 2.495065 2.378065 1.201916 1.163683 1.515811 1.508501 1.190714 1.234328 1.198234 1.399031 1.533897 1.299124 1.478294 1.629289 1.369789 2.056500 1.915779 1.817401 2.339500 1.953153 2.452465 1.767281 2.203079 3.041145 3.081685 3.217666 3.222077 3.124972 3.045931 3.231455 3.135486 3.168732 3.249425 3.247874 3.271846 3.278545 2.991377 3.337576 3.300582 3.301982 3.238437 3.313796 3.610719 2.746205 2.783773 2.868199 2.974224 2.864593 3.038229 16.526611 16.532724 16.538296 16.523520 16.534019 16.552408 16.524394 16.564277 16.535678 16.545718 16.550273 16.527110 34.744516 34.743455 34.799076 34.801037 57.413673 57.402312 57.385170 57.376605 561.652403 561.690636 561.813878 561.853635</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.989707174399D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT392.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T06:44:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl Cl Cl C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.039469 0.081244 0.076045 0.020965 -0.283886 -0.422831 -0.598242 -0.575402 0.321112 0.296817 0.288198 0.262585 0.234837 0.259089</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="44">-10.01042 -9.97948 -9.93035 -9.20178 -9.20090 -9.19114 -9.18054 -7.02771 -7.02694 -7.01728 -7.01393 -7.01368 -7.01287 -7.01273 -7.00672 -7.00315 -7.00285 -6.99254 -6.99214 -0.85798 -0.80217 -0.76926 -0.76144 -0.70188 -0.68562 -0.60305 -0.53650 -0.46706 -0.45792 -0.44078 -0.43143 -0.38600 -0.38106 -0.37235 -0.35895 -0.35445 -0.30393 -0.29537 -0.28991 -0.27985 -0.27666 -0.27424 -0.26625 -0.26159</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.09462 -0.06960 -0.04471 -0.02605 0.07334 0.09843 0.10659 0.11416 0.13984 0.14561 0.15960 0.17649 0.18054 0.22928 0.23843 0.26528 0.27974 0.29722 0.33013 0.34255 0.35222 0.38722 0.39452 0.43010 0.44103 0.55118 0.57348 0.59046 0.60213 0.64105 0.66144 0.67492 0.68996 0.69869 0.72602 0.72961 0.75388 0.78172 0.81444 0.87607 0.89588 0.92707 0.95009 0.98965 1.03197 1.07382 1.08923 1.11851 1.14254 1.14896 1.26186 5.84462 5.86360 5.86885 5.88076 5.88776 5.89072 5.89430 5.90521 5.91253 5.92024 5.92913 5.94582 8.57892 8.62658 8.71936 8.74856 22.37833 22.51014 22.57201 22.58877 217.44919 217.49398 217.60313 217.63344</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="124">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="124">-100.72305 -100.72209 -100.71248 -100.70189 -10.05977 -10.01042 -9.97948 -9.93035 -9.20178 -9.20090 -9.19114 -9.18054 -7.02771 -7.02694 -7.01728 -7.01393 -7.01368 -7.01287 -7.01273 -7.00672 -7.00315 -7.00285 -6.99254 -6.99214 -0.85798 -0.80217 -0.76926 -0.76144 -0.70188 -0.68562 -0.60305 -0.53650 -0.46706 -0.45792 -0.44078 -0.43143 -0.38600 -0.38106 -0.37235 -0.35895 -0.35445 -0.30393 -0.29537 -0.28991 -0.27985 -0.27666 -0.27424 -0.26625 -0.26159 -0.09462 -0.06960 -0.04471 -0.02605 0.07334 0.09843 0.10659 0.11416 0.13984 0.14561 0.15960 0.17649 0.18054 0.22928 0.23843 0.26528 0.27974 0.29722 0.33013 0.34255 0.35222 0.38722 0.39452 0.43010 0.44103 0.55118 0.57348 0.59046 0.60213 0.64105 0.66144 0.67492 0.68996 0.69869 0.72602 0.72961 0.75388 0.78172 0.81444 0.87607 0.89588 0.92707 0.95009 0.98965 1.03197 1.07382 1.08923 1.11851 1.14254 1.14896 1.26186 5.84462 5.86360 5.86885 5.88076 5.88776 5.89072 5.89430 5.90521 5.91253 5.92024 5.92913 5.94582 8.57892 8.62658 8.71936 8.74856 22.37833 22.51014 22.57201 22.58877 217.44919 217.49398 217.60313 217.63344</array>
                        <matrix cols="124"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="124">-0.00001 0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00003 -0.11685 0.00003 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00929 0.01548 -0.02167 -0.00573 -0.01297 0.01533 0.00494 0.00649 0.00678 0.00292 0.00412 0.00042 0.00204 -0.00121 -0.00299 0.00075 -0.00295 0.00055 -0.00015 0.00022 0.00018 -0.00042 0.00018 -0.00019 0.00030 0.00512 -0.00421 -0.00143 -0.00632 -0.00136 -0.00103 0.00381 0.00101 0.00211 0.00021 -0.00210 -0.00005 -0.00261 -0.00276 0.00368 0.00400 0.00220 0.00304 0.00417 0.00248 0.00240 -0.00346 0.00482 0.00342 -0.00309 -0.01408 0.01108 0.00666 0.00429 0.00184 0.00183 -0.00097 0.00237 -0.00008 0.00174 0.00159 -0.00167 0.00210 -0.01337 -0.00584 0.00650 0.00272 0.00598 0.00979 0.00255 -0.00458 -0.00120 -0.00040 -0.01346 -0.00752 0.00217 -0.00046 0.00081 0.00092 0.00026 -0.00194 0.00120 0.00127 -0.00134 0.00168 0.00145 -0.00338 0.00060 0.05563 -0.05451 0.04196 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                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="124">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="124">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">0.74385 1.22401 0.97439 1.01170 1.08707 0.92976 1.80133 1.78328 1.80242 0.22752 0.22935 0.22759 0.90382 0.67020 0.91667 0.94030 0.58566 0.95024 0.74386 1.22399 0.97461 1.01143 1.08801 0.92744 1.80228 1.80279 1.78186 0.22732 0.22740 0.22947 0.91750 0.92300 0.65218 0.94995 0.95216 0.53425 0.74386 1.22399 0.97464 1.01153 1.08736 0.92511 1.80165 1.78547 1.79970 0.22755 0.22928 0.22780 0.90744 0.69681 0.88202 0.94624 0.61949 0.89320 0.74384 1.22403 0.97412 1.01203 1.08557 0.92558 1.78445 1.80330 1.79951 0.22909 0.22752 0.22791 0.68695 0.92783 0.87858 0.61675 0.97249 0.90516 1.17455 0.81395 0.73052 0.68362 0.85177 0.72134 0.95834 0.01362 0.05306 0.24435 1.17485 0.81370 0.73095 0.80370 0.90255 0.75802 0.72613 0.10988 0.16964 0.12983 1.17441 0.81412 0.72919 0.77875 0.72769 0.95304 0.91976 0.07564 0.19603 0.18266 1.17422 0.81431 0.72723 0.66624 0.90224 0.89927 0.91870 0.16447 0.13408 0.16714 0.50288 0.17227 0.50407 0.19621 0.50360 0.20827 0.50467 0.23207 0.50439 0.26004 0.50192 0.23951</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl Cl Cl C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.009161 0.030485 0.016864 -0.024728 -0.245123 -0.319254 -0.551282 -0.567915 0.324858 0.299719 0.288136 0.263268 0.235570 0.258562</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">7.49589976e-01 -9.99836868e-02 3.31479456e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9053 -0.2541 0.8425</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0987</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1352 -77.6626 -74.3938</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5522 3.2415 -1.6486</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4046 0.0679 3.3368 -3.5522 3.2415 -1.6486</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.5029 -14.8913 1.4207 9.3631 -14.4539 1.8717 4.5796 -6.0007 -0.9974 -1.0073</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1501.6512 -702.3818 -400.0433 -13.5253 42.1494 -14.7841 -23.3707 40.1773 -32.9735 -375.1840 -315.5735 -194.2918 -12.9505 18.3972 -7.6262</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">-1995.7167238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.898E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.528E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5312623,0.0504689,2.4807934,-2.6409565,2.4099811,-1.225661</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H6Cl4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.74959 -0.0999837 0.3314795</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="-0.93070345"
                        y3="-1.96519622"
                        z3="0.03783725">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000059262 -0.000192412 -0.000040528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018752 0.000026005 0.000222160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011445 0.000035834 0.000044949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000054405 0.000005163 -0.000024772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000084879 0.000235098 0.000045093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004892 -0.000058028 -0.000340200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000097482 -0.000058078 0.000016170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010418 0.000005816 0.000064896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014716 -0.000002809 -0.000025417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020997 0.000002179 0.000018437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015431 0.000039926 0.000019595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007951 -0.000016206 0.000011360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000019 -0.000008173 -0.000001487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005461 -0.000014315 -0.000010256</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.36939517"
                        y3="0.06438654"
                        z3="-1.73517315"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.45636043"
                        y3="1.77278464"
                        z3="0.80524894"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.10981374"
                        y3="0.7494555"
                        z3="0.34813549"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.46425957"
                        y3="-0.16417653"
                        z3="0.39897998"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04312901"
                        y3="0.03242474"
                        z3="0.1226397"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38774353"
                        y3="0.75877"
                        z3="-0.39498425"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99548118"
                        y3="-0.95663605"
                        z3="0.7790987"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.62630565"
                        y3="-0.05474481"
                        z3="1.48406802"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.4927727"
                        y3="0.43621502"
                        z3="-1.43868035"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.03746047"
                        y3="1.79991012"
                        z3="-0.33571893"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.03712816"
                        y3="-0.64900234"
                        z3="0.59929499"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8137745"
                        y3="-0.98690282"
                        z3="1.86814767"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.83709066"
                        y3="-1.9643878"
                        z3="0.36250595"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.85479999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025737</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H6Cl4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.9307"
                        y3="-1.9652"
                        z3="0.03784"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.3694"
                        y3="0.06439"
                        z3="-1.73517"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.45636"
                        y3="1.77279"
                        z3="0.80525"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-3.10981"
                        y3="0.74946"
                        z3="0.34814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.46426"
                        y3="-0.16418"
                        z3="0.39898"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04313"
                        y3="0.03243"
                        z3="0.12264"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.38774"
                        y3="0.75877"
                        z3="-0.39498"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.99548"
                        y3="-0.95664"
                        z3="0.7791"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.62631"
                        y3="-0.05475"
                        z3="1.48407"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.49277"
                        y3="0.43622"
                        z3="-1.43868"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.03746"
                        y3="1.79991"
                        z3="-0.33572"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.03713"
                        y3="-0.6490"
                        z3="0.5993"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.81378"
                        y3="-0.9869"
                        z3="1.86815"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.83709"
                        y3="-1.96439"
                        z3="0.36251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C 4 H 6 Cl 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">189.85479999999995</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/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/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-21497.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=000025737-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025737</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 35 35 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 3 3 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000312 0.000082 0.008801 0.003615</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.320387e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">720.3079960193</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="-0.930703"
                                 y3="-1.965196"
                                 z3="0.037837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.369395"
                                 y3="0.064387"
                                 z3="-1.735173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.45636"
                                 y3="1.772785"
                                 z3="0.805249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.109814"
                                 y3="0.749456"
                                 z3="0.348135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.46426"
                                 y3="-0.164177"
                                 z3="0.39898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.043129"
                                 y3="0.032425"
                                 z3="0.12264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.387744"
                                 y3="0.75877"
                                 z3="-0.394984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.995481"
                                 y3="-0.956636"
                                 z3="0.779099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.626306"
                                 y3="-0.054745"
                                 z3="1.484068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.492773"
                                 y3="0.436215"
                                 z3="-1.43868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.03746"
                                 y3="1.79991"
                                 z3="-0.335719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.037128"
                                 y3="-0.649002"
                                 z3="0.599295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.813775"
                                 y3="-0.986903"
                                 z3="1.868148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.837091"
                                 y3="-1.964388"
                                 z3="0.362506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.85479999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.543053 0.000000 4.501055 3.062667 0.000000 3.494874 4.987264 4.701713 0.000000 1.895168 2.822967 2.757836 2.799333 0.000000 2.809572 1.886515 1.914567 4.220417 1.545069 0.000000 2.795749 3.143261 3.249263 1.875590 1.528081 2.589335 0.000000 3.182643 2.784966 2.782279 5.400048 2.612050 1.521892 3.970806 0.000000 2.415381 3.789529 2.852746 2.846910 1.102565 2.155945 2.184589 2.860796 0.000000 2.874509 2.901408 3.939419 2.430154 2.189818 3.005256 1.097440 4.361937 3.087760 0.000000 3.785098 3.280772 2.742568 2.421933 2.173932 2.768203 1.100084 4.247363 2.630669 1.812042 0.000000 4.217972 2.956349 2.899361 6.309014 3.540466 2.160457 4.748674 1.100907 3.815326 5.084392 4.844965 0.000000 3.440822 3.779763 2.978822 5.437565 2.832804 2.163267 4.291720 1.104518 2.640157 4.888112 4.555535 1.794647 0.000000 2.786771 2.955491 3.782518 5.642431 2.922038 2.162215 4.288233 1.101908 3.312546 4.482763 4.787536 1.796218 1.795266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H6Cl4</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="-0.944434"
                                 y3="1.946801"
                                 z3="-0.402608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.60377"
                                 y3="0.434301"
                                 z3="1.539614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.580648"
                                 y3="-1.77496"
                                 z3="-0.581369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.983919"
                                 y3="-0.852266"
                                 z3="0.066297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.407419"
                                 y3="0.129372"
                                 z3="-0.417752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.126176"
                                 y3="0.054297"
                                 z3="-0.245447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.209365"
                                 y3="-0.636182"
                                 z3="0.633839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.964279"
                                 y3="0.914989"
                                 z3="-1.179763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.650719"
                                 y3="-0.216508"
                                 z3="-1.435997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.247289"
                                 y3="-0.101375"
                                 z3="1.591397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.806521"
                                 y3="-1.651644"
                                 z3="0.763214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.03288"
                                 y3="0.693071"
                                 z3="-1.035397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.693163"
                                 y3="0.703849"
                                 z3="-2.229466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.783345"
                                 y3="1.98188"
                                 z3="-0.971895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 6 Cl 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">189.85479999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,7,5,6,4,1,2,3/E:(7,8)/rA:14ClClClClCCCCHHHHHH/rB:;;;s1;s2s3s5;s4s5;s6;s5;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1643622 0.6685659 0.5511500</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= 2926 NPrTT= 13062 LenC2= 2631 LenP2D= 8176.</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= 124 RedAO= T EigKep= 5.52D-03 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 121 121 121 121 121 MxSgAt= 14 MxSgA2= 14.</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">-1995.61175723510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.64588745984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034130224743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.69289771118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047010251337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.70787854775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014980836570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71648353981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008604992057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71664991032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166370517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71671394558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064035257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71671556783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001622246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674901486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033447036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674918786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674910762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000080236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674928400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674928798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674928824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674928824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1995.71674928824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1995.71674929</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.989707282126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.174883213918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.469151186485e+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=31078019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66394 IEndB=       66394 NGot=   402653184 MDV=   372551666</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   372551666 LenY=   372535849</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=   7750 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 402652916 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=31021540.</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= 7750 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 8.17D-15 2.22D-09 XBig12= 1.23D+02 5.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 8.17D-15 2.22D-09 XBig12= 1.75D+01 9.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 8.17D-15 2.22D-09 XBig12= 2.78D-01 6.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 8.17D-15 2.22D-09 XBig12= 2.65D-04 1.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 8.17D-15 2.22D-09 XBig12= 3.93D-08 3.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.17D-15 2.22D-09 XBig12= 6.24D-12 2.24D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.17D-15 2.22D-09 XBig12= 8.68D-16 2.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 203 with 45 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 79.82 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">85.565 -3.246 85.909 2.755 3.527 67.982</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">127.709 -15.982 163.517 13.184 17.124 118.643</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">PT264.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T06:46:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.72304 -100.72211 -100.71246 -100.70187 -10.05977 -10.01042 -9.97948 -9.93035 -9.20177 -9.20091 -9.19112 -9.18053 -7.02770 -7.02696 -7.01726 -7.01392 -7.01367 -7.01289 -7.01275 -7.00671 -7.00314 -7.00283 -6.99253 -6.99213 -0.85798 -0.80216 -0.76925 -0.76144 -0.70188 -0.68561 -0.60304 -0.53650 -0.46705 -0.45792 -0.44077 -0.43143 -0.38600 -0.38106 -0.37235 -0.35895 -0.35445 -0.30394 -0.29536 -0.28991 -0.27984 -0.27665 -0.27424 -0.26625 -0.26159</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.09462 -0.06960 -0.04471 -0.02604 0.07333 0.09842 0.10660 0.11416 0.13983 0.14561 0.15959 0.17649 0.18054 0.22928 0.23844 0.26528 0.27973 0.29722 0.33013 0.34254 0.35221 0.38720 0.39451 0.43008 0.44101 0.55117 0.57348 0.59048 0.60212 0.64105 0.66143 0.67492 0.68993 0.69870 0.72601 0.72962 0.75390 0.78173 0.81445 0.87609 0.89589 0.92711 0.95010 0.98966 1.03198 1.07383 1.08924 1.11852 1.14255 1.14897 1.26188 5.84461 5.86359 5.86885 5.88075 5.88776 5.89072 5.89430 5.90522 5.91254 5.92023 5.92913 5.94583 8.57892 8.62660 8.71938 8.74857 22.37832 22.51014 22.57201 22.58876 217.44920 217.49399 217.60313 217.63345</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl Cl Cl C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">-0.009125 0.030570 0.016933 -0.024716 -0.245230 -0.319403 -0.551286 -0.567930 0.324892 0.299714 0.288145 0.263278 0.235591 0.258566</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl Cl Cl C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.009125 0.030570 0.016933 -0.024716 0.079662 -0.319403 0.036574 0.189506</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">7.13291628e-01 5.50079514e-02 -4.12279081e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.55646428e+01 -3.24575646e+00 8.59089881e+01 2.75464361e+00 3.52685925e+00 6.79818955e+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">-1.2939 -0.0025 -0.0015 -0.0009 5.5591 10.2217 62.5545 70.8251 136.1119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="36">62.5349 70.8135 136.1105 179.2236 212.4535 221.0991 250.4103 285.8644 309.1276 331.6750 389.0375 457.2366 548.0144 595.0407 651.5777 716.7125 902.5585 924.3503 1044.7728 1067.3779 1092.2982 1140.8217 1193.5120 1234.6429 1254.2568 1319.5553 1396.3741 1432.5809 1452.3307 1457.0826 3008.1196 3071.9543 3081.1212 3110.4698 3131.6691 3163.4342</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">12.9408 7.8824 12.3707 6.9853 6.2326 10.4291 2.1391 1.5150 3.5913 5.3111 4.0353 5.4116 5.1462 5.5792 3.8560 5.8097 2.0776 1.8733 3.9399 1.4873 1.9454 1.2600 2.5240 1.2505 1.1890 1.3466 1.1941 1.0866 1.0436 1.0445 1.0361 1.0587 1.0849 1.0988 1.1009 1.1089</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0298 0.0233 0.1350 0.1322 0.1657 0.3004 0.0790 0.0729 0.2022 0.3442 0.3598 0.6666 0.9106 1.1639 0.9645 1.7583 0.9972 0.9430 2.5339 0.9984 1.3676 0.9662 2.1183 1.1231 1.1021 1.3815 1.3718 1.3139 1.2969 1.3065 5.5241 5.8862 6.0680 6.2638 6.3611 6.5384</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.4692 2.2397 1.9976 4.2426 1.6872 1.2608 0.6496 0.6884 2.1520 2.5766 13.1047 8.3547 39.1371 89.3672 19.4325 34.8644 4.1174 18.9977 17.9995 48.5513 14.2656 8.5570 18.1692 7.1647 16.3818 7.9294 24.1867 14.6025 8.8053 11.1147 2.7955 4.1275 1.9688 5.8482 3.2150 0.3612</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">17 17 17 17 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.06 0.07 0.34 0.11 0.22 -0.14 -0.11 -0.08 0.17 0.01 -0.10 -0.24 -0.02 0.04 0.04 -0.02 -0.02 -0.04 -0.04 -0.08 -0.07 -0.07 -0.18 -0.24 -0.06 0.20 -0.01 -0.14 -0.16 -0.03 -0.02 -0.07 -0.13 -0.06 -0.16 -0.26 -0.12 -0.36 -0.18 -0.05 -0.14 -0.41 -0.06 -0.16 0.10 -0.03 0.06 -0.04 0.20 0.00 0.04 -0.11 0.26 0.03 0.02 -0.13 -0.06 0.02 -0.04 -0.03 0.01 -0.24 -0.16 -0.03 0.00 -0.04 0.06 -0.05 -0.10 0.25 -0.48 -0.02 -0.17 -0.36 -0.47 -0.01 0.10 -0.02 0.01 -0.06 -0.04 -0.12 -0.01 -0.08 -0.24 -0.11 -0.09 0.39 -0.07 0.05 -0.04 0.02 0.04 0.00 0.12 -0.20 0.00 -0.04 0.20 0.01 0.03 0.13 -0.09 0.05 0.18 -0.16 0.08 0.03 0.06 -0.18 0.23 -0.25 0.12 0.13 -0.16 0.04 0.30 -0.13 0.06 -0.21 -0.38 0.17 0.07 -0.11 0.06 0.14 0.19 0.05 -0.01 0.02 -0.05 -0.02 0.21 0.04 0.01 -0.18 -0.06 -0.02 -0.09 -0.05 0.08 -0.07 -0.05 0.01 -0.19 0.09 0.11 -0.25 0.04 -0.08 -0.13 -0.07 0.09 -0.31 0.21 0.03 -0.19 0.11 0.29 -0.22 0.01 -0.32 -0.47 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               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dataType="xsd:double"
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99925 0.02883 -0.02566 -0.02984 0.99877 -0.03969 0.02448 0.04042 0.99888</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
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                             dictRef="cc:zpe.correction"
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               </property>
               <property>
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                        inline="InChI=1S/C4H6Cl4/c1-4(7,8)3(6)2-5/h3H,2H2,1H3">
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         </module>
      </module>
   </module>
</module>
