<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.15599"
                        y3="0.00072"
                        z3="0.0019"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.1045"
                        y3="-2.73544"
                        z3="-0.00034"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.10332"
                        y3="2.73601"
                        z3="-0.00104"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.16506"
                        y3="-0.00063"
                        z3="-0.00087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.78079"
                        y3="-0.00033"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06684"
                        y3="1.22314"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.06631"
                        y3="-1.2235"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32466"
                        y3="-1.19648"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32414"
                        y3="1.19672"
                        z3="-0.00032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.05661"
                        y3="0.00028"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.5987"
                        y3="2.17249"
                        z3="-0.00094"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.59776"
                        y3="-2.17308"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.68686"
                        y3="0.85568"
                        z3="0.00231"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.68649"
                        y3="-0.85717"
                        z3="0.00258"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
               </bondArray>
               <formula concise="C6H4Cl2IN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.88136999999995</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/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/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-30665.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=000283843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283843</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">127 35 35 14 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">126.9004000 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">5 3 3 2 0 0 0 0 0 0 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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 4 4 5 5 6 6 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">10 8 9 5 13 14 6 7 9 11 8 12 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">2.0994 1.7253 1.7253 1.3843 1.0028 1.0028 1.4166 1.4166 1.3912 1.0882 1.3912 1.0882 1.4029 1.4028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">5 5 13 4 4 6 5 5 9 5 5 8 2 2 7 3 3 6 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">13 14 14 6 7 7 9 11 11 8 12 12 7 10 10 6 10 10 8 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">121.344 121.3439 117.3105 120.2778 120.2778 119.4443 119.1772 120.4754 120.3473 119.1773 120.4754 120.3472 115.7602 121.6763 122.5635 115.76 121.6764 122.5636 121.4629 121.4632 117.0739</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">13 13 14 14 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 2 2 7 7 3 3 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">6 7 6 7 9 11 9 11 8 12 8 12 3 10 3 10 2 10 2 10 1 9 1 9 1 8 1 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-0.2659 179.7816 -179.7838 0.2637 -179.9666 0.0202 -0.0137 179.9731 179.9573 -0.0295 0.0043 -179.9824 179.9889 -0.0025 0.0021 -179.9893 -179.986 0.0219 0.0007 -179.9913 -0.0546 179.9714 179.937 -0.037 0.0622 -179.9638 -179.9469 0.0271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">73</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= 2850 NPrTT= 13571 LenC2= 2652 LenP2D= 9059.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 125 RedAO= T EigKep= 4.83D-04 NBF= 125</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</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 3 out of a maximum of 73</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">0.01876 0.01899 0.01900 0.01921 0.02011 0.02038 0.02051 0.02099 0.02103 0.02136 0.02140 0.14063 0.15210 0.16000 0.16000 0.16008 0.16905 0.23497 0.23806 0.25000 0.25000 0.25000 0.25123 0.30313 0.33013 0.35023 0.35390 0.40656 0.41289 0.44067 0.45346 0.45855 0.47203 0.47428 0.48245 0.51064</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-6.55898549D-05 EMin= 1.87559492D-02</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00301236 0.00001318 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001017 0.00000342 0.00000342</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="63">4.03653 3.42016 3.42016 2.62831 1.92055 1.92055 2.68781 2.68782 2.65654 2.06891 2.65655 2.06892 2.68321 2.68321 2.11040 2.11040 2.06238 2.10698 2.10698 2.06922 2.09608 2.10365 2.08346 2.09608 2.10365 2.08346 2.03432 2.11301 2.13586 2.03431 2.11301 2.13586 2.12496 2.12495 2.03327 -0.00213 3.13971 -3.13977 0.00207 -3.14137 0.00011 -0.00002 3.14146 3.14139 -0.00012 0.00003 -3.14148 -3.14159 -0.00003 0.00011 -3.14151 -3.14157 -0.00001 -0.00006 3.14150 -0.00022 3.14153 3.14141 -0.00003 0.00018 -3.14158 -3.14139 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="63">-0.00080 0.00199 0.00198 -0.00027 -0.00059 -0.00059 0.00008 0.00008 -0.00103 -0.00038 -0.00103 -0.00038 -0.00072 -0.00072 -0.00002 -0.00002 0.00003 0.00011 0.00011 -0.00023 -0.00057 0.00031 0.00027 -0.00057 0.00031 0.00027 -0.00120 -0.00040 0.00160 -0.00120 -0.00040 0.00160 0.00091 0.00091 -0.00182 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="63">-0.00444 0.01476 0.01476 -0.00079 0.00041 0.00041 0.00022 0.00022 -0.00273 0.00106 -0.00273 0.00106 -0.00264 -0.00264 -0.00117 -0.00117 0.00235 0.00018 0.00019 -0.00037 -0.00159 0.00325 -0.00166 -0.00159 0.00325 -0.00166 -0.00098 -0.00259 0.00356 -0.00098 -0.00259 0.00356 0.00179 0.00179 -0.00357 0.00063 0.00050 -0.00050 -0.00063 -0.00008 -0.00004 0.00004 0.00008 0.00011 0.00008 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00006 -0.00008 -0.00003 -0.00004 0.00020 0.00012 0.00021 0.00013 -0.00021 -0.00013 -0.00018 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="63">-0.00231 0.00070 0.00070 0.00017 -0.00144 -0.00144 0.00048 0.00048 -0.00017 -0.00208 -0.00017 -0.00208 0.00059 0.00059 0.00056 0.00056 -0.00112 0.00039 0.00039 -0.00078 -0.00152 -0.00075 0.00227 -0.00152 -0.00075 0.00227 -0.00553 -0.00039 0.00593 -0.00553 -0.00039 0.00593 0.00402 0.00402 -0.00804 0.00087 0.00084 -0.00080 -0.00082 -0.00004 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00002 -0.00007 -0.00003 0.00000 0.00008 0.00001 0.00008 0.00017 0.00001 0.00010 -0.00007 -0.00010 0.00007 -0.00014 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="63">-0.00675 0.01546 0.01546 -0.00062 -0.00104 -0.00104 0.00070 0.00070 -0.00291 -0.00102 -0.00291 -0.00102 -0.00205 -0.00205 -0.00061 -0.00061 0.00123 0.00058 0.00058 -0.00116 -0.00311 0.00250 0.00061 -0.00311 0.00250 0.00061 -0.00651 -0.00298 0.00949 -0.00651 -0.00298 0.00949 0.00580 0.00580 -0.01160 0.00150 0.00135 -0.00130 -0.00145 -0.00012 -0.00003 0.00003 0.00012 0.00010 0.00006 -0.00005 -0.00009 0.00002 0.00004 -0.00006 -0.00005 -0.00006 0.00000 -0.00002 0.00004 0.00037 0.00013 0.00031 0.00006 -0.00031 -0.00007 -0.00033 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="63">4.02978 3.43562 3.43562 2.62769 1.91951 1.91951 2.68852 2.68852 2.65364 2.06789 2.65364 2.06789 2.68116 2.68116 2.10978 2.10979 2.06361 2.10756 2.10757 2.06806 2.09296 2.10615 2.08407 2.09296 2.10615 2.08407 2.02781 2.11002 2.14535 2.02780 2.11003 2.14536 2.13076 2.13075 2.02167 -0.00063 3.14105 -3.14107 0.00061 -3.14149 0.00008 0.00002 3.14158 3.14149 -0.00006 -0.00001 -3.14156 -3.14157 0.00001 0.00005 -3.14155 3.14155 -0.00001 -0.00009 3.14153 0.00015 -3.14153 -3.14147 0.00004 -0.00013 3.14154 3.14147 -0.00004</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">0.001985 0.000655 0.009966 0.003014</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">-7.898343e-05</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="14">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 3 4 4 4 5 5 6 6 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">10 8 9 5 13 14 6 7 9 11 8 12 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">2.136 1.8099 1.8099 1.3908 1.0163 1.0163 1.4223 1.4223 1.4058 1.0948 1.4058 1.0948 1.4199 1.4199</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =   -0.0008|-DE/DX =    0.002|-DE/DX =    0.002|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.001|-DE/DX =   -0.0004|-DE/DX =   -0.001|-DE/DX =   -0.0004|-DE/DX =   -0.0007|-DE/DX =   -0.0007</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">5 5 13 4 4 6 5 5 9 5 5 8 2 2 7 3 3 6 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">13 14 14 6 7 7 9 11 11 8 12 12 7 10 10 6 10 10 8 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">120.9168 120.917 118.1658 120.721 120.7213 118.5576 120.0963 120.5303 119.3734 120.0964 120.5302 119.3734 116.5578 121.0664 122.3758 116.5576 121.0665 122.3759 121.7511 121.7509 116.498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0012|-DE/DX =   -0.0004|-DE/DX =    0.0016|-DE/DX =   -0.0012|-DE/DX =   -0.0004|-DE/DX =    0.0016|-DE/DX =    0.0009|-DE/DX =    0.0009|-DE/DX =   -0.0018</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">13 13 14 14 4 4 7 7 4 4 6 6 5 5 11 11 5 5 12 12 2 2 7 7 3 3 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">6 7 6 7 9 11 9 11 8 12 8 12 3 10 3 10 2 10 2 10 1 9 1 9 1 8 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">-0.122 179.8919 -179.8956 0.1184 -179.9873 0.0063 -0.0009 179.9927 179.9883 -0.0069 0.002 -179.9933 -179.9999 -0.0014 0.0065 -179.9951 180.0012 -0.0008 -0.0035 179.9945 -0.0127 -180.0036 -180.0106 -0.0015 0.0101 180.0009 180.0117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="I"
                                 id="a1"
                                 x3="3.155993"
                                 y3="0.000723"
                                 z3="0.001899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.104501"
                                 y3="-2.735435"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.103319"
                                 y3="2.736009"
                                 z3="-0.001035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.165057"
                                 y3="-0.000633"
                                 z3="-0.000865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.780791"
                                 y3="-0.000334"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.066839"
                                 y3="1.22314"
                                 z3="-0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.066311"
                                 y3="-1.223501"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.324655"
                                 y3="-1.196481"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.324139"
                                 y3="1.196717"
                                 z3="-0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.056612"
                                 y3="0.000276"
                                 z3="0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.5987"
                                 y3="2.172493"
                                 z3="-0.000938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.597763"
                                 y3="-2.173084"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.686864"
                                 y3="0.85568"
                                 z3="0.002313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.686492"
                                 y3="-0.857171"
                                 z3="0.002579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                        </bondArray>
                        <formula concise="C6H4Cl2IN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.88136999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.419822 0.000000 3.419835 5.471444 0.000000 6.321051 5.070332 5.070330 0.000000 4.936785 3.975637 3.975634 1.384266 0.000000 4.396205 4.514979 2.645441 2.429020 1.416551 0.000000 4.396201 2.645443 4.514977 2.429021 1.416552 2.446641 0.000000 3.074049 1.725265 4.008840 3.688922 2.421502 2.791204 1.391228 0.000000 3.074053 4.008838 1.725266 3.688921 2.421500 1.391229 2.791202 2.393198 0.000000 2.099382 2.736130 2.736132 4.221669 2.837403 2.450396 2.450394 1.402850 1.402850 0.000000 5.227208 5.603129 2.760155 2.678797 2.180444 1.088185 3.437472 3.879340 2.156258 3.430628 0.000000 5.227202 2.760158 5.603128 2.678797 2.180445 3.437473 1.088186 2.156257 3.879338 3.430627 4.345577 0.000000 6.896060 5.987762 5.146018 1.002778 2.089469 2.645669 3.345190 4.505958 4.025476 4.819988 2.468691 3.679369 0.000000 6.896056 5.146018 5.987758 1.002778 2.089467 3.345188 2.645667 4.025474 4.505954 4.819985 3.679368 2.468688 1.712851 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8357499 0.4785656 0.3043114</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.97420 -9.95621 -9.91982 -9.91980 -9.19502 -9.19500 -7.02054 -7.02054 -7.00690 -7.00690 -7.00608 -7.00607 -0.87067 -0.84395 -0.82556 -0.75625 -0.70363 -0.67718 -0.63405 -0.56746 -0.56489 -0.50474 -0.49012 -0.43731 -0.43585 -0.41330 -0.40505 -0.38883 -0.34792 -0.34108 -0.33300 -0.32982 -0.28399 -0.28353 -0.26884 -0.23990 -0.22525 -0.22366 -0.18880</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.07046 -0.05407 -0.03756 0.01427 0.03208 0.04891 0.05172 0.05747 0.05999 0.08568 0.10102 0.12005 0.15023 0.17629 0.17789 0.21319 0.26437 0.27005 0.27218 0.28113 0.32420 0.33091 0.33783 0.35197 0.36739 0.38315 0.39146 0.39891 0.39988 0.40240 0.42792 0.46148 0.47366 0.47511 0.50618 0.51142 0.52516 0.54427 0.60518 0.64255 0.65191 0.66392 0.67377 0.68088 0.69665 0.72492 0.75166 0.76306 0.81355 0.87738 0.88625 0.90546 0.97100 0.97124 0.98360 1.07374 1.10109 1.10666 1.18446 1.18820 1.25856 1.35146 1.41421 5.86536 5.87058 5.88594 5.89906 5.91417 5.92991 8.81330 8.90563 13.18601 22.23638 22.51571 22.53718 22.65694 22.66342 22.78109 31.47404 217.74520 217.83299</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="125">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="125">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="125">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="125">1.03474 0.96089 0.68349 1.08779 1.05974 0.26892 0.81235 0.84495 0.00593 0.03354 0.03555 0.74382 1.22403 0.97455 1.00959 1.09022 0.92789 1.80006 1.78650 1.80223 0.22697 0.22807 0.22749 0.89566 0.72336 0.91545 0.85565 0.59598 0.95702 0.74382 1.22403 0.97455 1.00959 1.09022 0.92790 1.80007 1.78649 1.80223 0.22697 0.22807 0.22749 0.89575 0.72327 0.91545 0.85580 0.59583 0.95702 1.15899 0.83143 0.81198 0.74429 0.95315 0.99270 1.22795 0.18433 0.23097 0.56325 1.17442 0.81413 0.77195 0.28734 0.83723 0.95273 0.77715 -0.06567 -0.32822 0.18113 1.17424 0.81414 0.74240 0.51507 0.89786 0.92341 0.84134 0.13003 0.15769 0.25121 1.17424 0.81414 0.74240 0.51507 0.89785 0.92343 0.84134 0.12999 0.15774 0.25121 1.17436 0.81393 0.75271 0.61212 0.92767 0.83102 0.84078 -0.11233 -0.09350 0.23300 1.17436 0.81393 0.75271 0.61212 0.92773 0.83096 0.84078 -0.11237 -0.09345 0.23300 1.17435 0.81403 0.72281 0.70807 0.80221 0.90380 0.88294 0.02133 0.07759 0.29031 0.51287 0.22690 0.51287 0.22690 0.50037 0.18488 0.50037 0.18488</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.0330 -0.0011 0.0124</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0330</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.9226 -85.5649 -90.1115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0031 -0.0446 -0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9438 -3.6985 -8.2452 0.0031 -0.0446 -0.0014</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-214.7657 -0.0615 -0.0433 -76.1766 -0.0168 0.1952 -54.9012 -0.0161 -0.0141 0.0041</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1744.3556 -1428.4078 -115.4826 -0.0240 -0.8685 -0.0639 0.0756 -0.3707 0.0897 -559.7216 -403.2325 -267.9007 0.0172 -0.1394 -0.0313</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="I"
                                 id="a1"
                                 x3="3.208832"
                                 y3="0.000743"
                                 z3="0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.153012"
                                 y3="-2.81708"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.151791"
                                 y3="2.817672"
                                 z3="-0.000479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.197549"
                                 y3="-0.000638"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.806708"
                                 y3="-0.000342"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.080359"
                                 y3="1.222539"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.079831"
                                 y3="-1.222911"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.325866"
                                 y3="-1.207279"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.325344"
                                 y3="1.207512"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.072793"
                                 y3="0.000278"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.607139"
                                 y3="2.182299"
                                 z3="-0.00043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.606198"
                                 y3="-2.182898"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.719909"
                                 y3="0.871159"
                                 z3="0.001325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.719542"
                                 y3="-0.872654"
                                 z3="0.00154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                        </bondArray>
                        <formula concise="C6H4Cl2IN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.88136999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.488054 0.000000 3.488052 5.634753 0.000000 6.406381 5.182638 5.182628 0.000000 5.015540 4.085824 4.085819 1.390842 0.000000 4.459814 4.615894 2.743527 2.445130 1.422330 0.000000 4.459816 2.743531 4.615891 2.445134 1.422331 2.445451 0.000000 3.125829 1.809871 4.108818 3.724304 2.450422 2.807398 1.405784 0.000000 3.125827 4.108818 1.809870 3.724299 2.450420 1.405783 2.807397 2.414791 0.000000 2.136039 2.818501 2.818501 4.270343 2.879501 2.475881 2.475881 1.419893 1.419892 0.000000 5.287037 5.710712 2.831147 2.700856 2.191746 1.094822 3.445797 3.902018 2.164416 3.455901 0.000000 5.287041 2.831154 5.710710 2.700862 2.191747 3.445796 1.094823 2.164418 3.902017 3.455902 4.365198 0.000000 6.983199 6.111339 5.246177 1.016313 2.102345 2.662836 3.369739 4.548428 4.059212 4.871183 2.486542 3.714167 0.000000 6.983207 5.246197 6.111334 1.016313 2.102348 3.369737 2.662847 4.059224 4.548428 4.871190 3.714161 2.486556 1.743813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7931977 0.4651483 0.2932060</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="8">Defaulting to unpruned grid for atomic number 53.</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= 122 122 122 122 122 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="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= 2850 NPrTT= 13571 LenC2= 2636 LenP2D= 8977.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 125 RedAO= T EigKep= 5.37D-04 NBF= 125</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</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="8">Defaulting to unpruned grid for atomic number 53.</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= 122 122 122 122 122 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">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">-1216.59459745296</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.62369478363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029097330668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.75901556039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135320776769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.75859055716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000425003236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76416624928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005575692122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76910820510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004941955818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76916754632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059341221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917098403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003437713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917160182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000617791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917162625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917162930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917162975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917162977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76917162976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1216.76917163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.205376524510e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.098990810398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.063441103433e+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=32078828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66953 IEndB=       66953 NGot=   939524096 MDV=   908445394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   908445394 LenY=   908429328</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=   7875 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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.98014176e+00 -4.29589475e-04 4.87614263e-03</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">53 17 17 7 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012431037 0.000003383 -0.000004643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021127626 -0.037940984 0.000000519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021111355 0.037949466 -0.000006093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003127849 0.000000752 0.000045816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005451173 -0.000001648 -0.000055825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008997133 -0.007155172 0.000004124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009000662 0.007150836 -0.000004815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013498245 0.017052460 0.000028527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013491005 -0.017057606 0.000007313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005527695 0.000001322 -0.000001189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316780 0.003486662 -0.000001897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001315250 -0.003486970 -0.000006000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005129790 0.010943901 -0.000004030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005125524 -0.010946403 -0.000001806</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037949466</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011471024</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">-1216.77779115274</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77795360043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162447694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77791306295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040537480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800364850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090585549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800638597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002737469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800668727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800670383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800670504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800670522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800670522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800670522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.77800671</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204789611003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.073436743016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.051042306875e+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=32078828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66953 IEndB=       66953 NGot=   939524096 MDV=   908445394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   908445394 LenY=   908429328</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=   7875 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="125">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                     <array dataType="xsd:string" dictRef="x:label" size="125">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="125">-100.713255 -100.713254 -14.031990 -9.986167 -9.986156 -9.981258 -9.965950 -9.928042 -9.928021 -9.192410 -9.192392 -7.018443 -7.018440 -7.004370 -7.004369 -7.003776 -7.003774 -0.868540 -0.827664 -0.801642 -0.751149 -0.700633 -0.679591 -0.634623 -0.568400 -0.564576 -0.502104 -0.489450 -0.437102 -0.432654 -0.408735 -0.400982 -0.382894 -0.346342 -0.339823 -0.327659 -0.321231 -0.282665 -0.282166 -0.268038 -0.241391 -0.228581 -0.226356 -0.192770 -0.085774 -0.060425 -0.044377 -0.016560 0.000236 0.040604 0.052314 0.053619 0.056461 0.078034 0.092691 0.114114 0.143008 0.171630 0.176214 0.207907 0.261130 0.265467 0.267934 0.278329 0.322304 0.325968 0.336493 0.350015 0.369885 0.369963 0.389302 0.389379 0.397130 0.397547 0.419815 0.460002 0.464836 0.475311 0.497287 0.505516 0.523855 0.539574 0.597538 0.628145 0.643180 0.665933 0.673934 0.680443 0.694124 0.720676 0.748148 0.763182 0.809842 0.871800 0.881355 0.892143 0.957742 0.961509 0.978242 1.045163 1.086525 1.097582 1.168372 1.181600 1.248326 1.344619 1.411245 5.866811 5.870812 5.885742 5.899894 5.913899 5.926720 8.772553 8.858389 13.058345 22.228337 22.507952 22.524275 22.641835 22.648320 22.759511 31.467756 217.694011 217.771727</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="125">137.016771 137.016835 22.047032 15.955935 15.957320 15.957835 15.957244 15.953084 15.955270 21.397953 21.397907 20.478443 20.478494 20.497512 20.497522 20.497706 20.497759 1.828252 1.989484 2.561734 2.452574 1.522493 2.074955 0.969777 1.757806 1.564082 1.387990 1.566443 1.394475 1.500569 1.923127 1.736251 1.056219 1.732695 1.216866 1.376104 1.778044 2.088561 2.398821 1.947582 0.934384 1.758007 0.953334 1.363553 1.599945 1.566323 1.673984 2.488488 2.589064 1.280809 0.200350 0.399420 0.410522 1.826006 1.259241 1.384369 1.479898 1.649536 1.083294 1.329224 1.145602 1.233753 1.321593 1.085150 1.409138 1.636309 1.455598 2.210124 1.575074 2.661483 1.558331 2.564029 1.537965 2.156334 2.567576 1.974343 1.667783 1.581476 2.445184 1.986944 2.620210 2.591194 2.441543 3.149043 2.517173 3.100196 2.539168 3.209985 3.212337 2.862083 2.798875 1.145857 2.943468 2.843856 2.717421 3.136085 2.957643 2.635511 2.904455 2.810506 3.257904 2.522710 2.253495 3.324452 2.933979 3.336491 3.465122 16.518052 16.517091 16.523768 16.566893 16.558004 16.525485 34.681900 34.902027 3.084258 57.395053 57.387554 57.405114 57.361190 57.397999 57.377405 80.071075 561.913260 562.000146</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.204789611003D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT233.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T22:33:26.000+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">I Cl Cl N C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.172104 0.015453 0.015452 -0.699031 0.597799 -0.447389 -0.447386 0.020233 0.020230 -0.397428 0.260232 0.260231 0.314749 0.314748</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="39">-9.98126 -9.96595 -9.92804 -9.92802 -9.19241 -9.19239 -7.01844 -7.01844 -7.00437 -7.00437 -7.00378 -7.00377 -0.86854 -0.82766 -0.80164 -0.75115 -0.70063 -0.67959 -0.63462 -0.56840 -0.56458 -0.50210 -0.48945 -0.43710 -0.43265 -0.40873 -0.40098 -0.38289 -0.34634 -0.33982 -0.32766 -0.32123 -0.28266 -0.28217 -0.26804 -0.24139 -0.22858 -0.22636 -0.19277</array>
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                           <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="125">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="125">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="125">1.03576 0.95993 0.67118 1.08832 1.06152 0.27515 0.81858 0.84798 0.00512 0.03262 0.03473 0.74384 1.22401 0.97483 1.00989 1.09186 0.92928 1.79941 1.78557 1.80243 0.22732 0.22857 0.22772 0.88373 0.70584 0.91519 0.87157 0.62810 0.97133 0.74384 1.22401 0.97483 1.00989 1.09186 0.92928 1.79942 1.78557 1.80243 0.22732 0.22857 0.22772 0.88383 0.70575 0.91518 0.87171 0.62796 0.97133 1.15901 0.83143 0.81029 0.75671 0.94581 0.98551 1.22703 0.18565 0.23793 0.56210 1.17443 0.81415 0.77080 0.29394 0.83512 0.94580 0.77979 -0.06642 -0.30719 0.18396 1.17427 0.81416 0.74325 0.52361 0.89156 0.92191 0.83462 0.11706 0.14474 0.25294 1.17427 0.81416 0.74325 0.52361 0.89155 0.92193 0.83462 0.11701 0.14479 0.25294 1.17448 0.81396 0.74851 0.65117 0.90803 0.79638 0.83253 -0.11753 -0.07388 0.23541 1.17448 0.81396 0.74851 0.65117 0.90809 0.79631 0.83253 -0.11758 -0.07383 0.23541 1.17441 0.81405 0.72525 0.71433 0.79336 0.89098 0.87082 0.04324 0.06229 0.28774 0.50958 0.23399 0.50958 0.23399 0.49334 0.18884 0.49334 0.18884</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">I Cl Cl N C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.169114 -0.020484 -0.020484 -0.701474 0.575625 -0.418116 -0.418115 0.030940 0.030941 -0.376468 0.256434 0.256434 0.317826 0.317826</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.07399749e+00 -4.45086082e-04 2.40824036e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.2716 -0.0011 0.0061</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2716</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.0707 -86.5466 -90.5724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0035 -0.0239 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9926 -4.4834 -8.5092 0.0035 -0.0239 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-220.5034 -0.0640 -0.0187 -79.6035 -0.0165 0.0940 -56.9392 -0.0167 -0.0046 0.0032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1789.3789 -1505.4904 -116.1799 -0.0193 -0.3861 -0.0632 0.1020 -0.0643 0.1119 -581.9925 -416.2008 -281.5927 0.0268 -0.0329 -0.0316</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">-1216.7780067</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.554E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001453</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6596453,-3.3332654,-6.32638,0.0026041,-0.0177639,-0.0003881</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H4Cl2I1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.0739975 -0.0004451 0.0024082</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.20883172"
                        y3="0.00074289"
                        z3="0.00033925">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000798379 0.000000105 -0.000003160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000699167 -0.001872517 0.000001639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000698049 0.001872770 -0.000000247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000378429 -0.000000224 0.000045418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001950 -0.000000214 -0.000013734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000709581 0.001853680 -0.000003079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000710407 -0.001853334 -0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.002863496 0.004763962 -0.000005262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.002861224 -0.004764849 0.000001956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.003038566 0.000000699 0.000007236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000201053 -0.000328073 0.000001445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000201134 0.000328053 0.000000989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000322837 -0.000488893 -0.000016919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000322681 0.000488834 -0.000016246</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.15301226"
                        y3="-2.81708036"
                        z3="0.00037959"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.15179088"
                        y3="2.81767215"
                        z3="-0.0004785"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.19754945"
                        y3="-0.00063836"
                        z3="-0.00020105"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80670779"
                        y3="-0.00034235"
                        z3="0.00003714"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08035899"
                        y3="1.22253943"
                        z3="-0.00017726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07983127"
                        y3="-1.22291149"
                        z3="0.00020313"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32586581"
                        y3="-1.20727901"
                        z3="0.00019554"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32534361"
                        y3="1.20751228"
                        z3="-0.00020269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.07279308"
                        y3="0.00027846"
                        z3="0.00001004"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.60713863"
                        y3="2.18229926"
                        z3="-0.00042954"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.60619845"
                        y3="-2.18289809"
                        z3="0.00025917"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.71990881"
                        y3="0.87115864"
                        z3="0.00132498"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.71954197"
                        y3="-0.87265446"
                        z3="0.00154019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.88136999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000283843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</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(C6H4Cl2IN)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="3.20883"
                        y3="0.00074"
                        z3="0.00034"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.15301"
                        y3="-2.81708"
                        z3="0.00038"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="1.15179"
                        y3="2.81767"
                        z3="-0.00048"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.19755"
                        y3="-0.00064"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.80671"
                        y3="-0.00034"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08036"
                        y3="1.22254"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07983"
                        y3="-1.22291"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.32587"
                        y3="-1.20728"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.32534"
                        y3="1.20751"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.07279"
                        y3="0.00028"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.60714"
                        y3="2.1823"
                        z3="-0.00043"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.6062"
                        y3="-2.1829"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.71991"
                        y3="0.87116"
                        z3="0.00133"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.71954"
                        y3="-0.87265"
                        z3="0.00154"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
               </bondArray>
               <formula concise="C6H4Cl2IN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">283.88136999999995</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/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/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-28074.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=000283843-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000283843</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">127 35 35 14 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">126.9004000 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">5 3 3 2 0 0 0 0 0 0 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">0.004765 0.001453 0.011576 0.003956</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.172596e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">600.8268651931</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">275</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">125</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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="I"
                                 id="a1"
                                 x3="3.208832"
                                 y3="0.000743"
                                 z3="0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.153012"
                                 y3="-2.81708"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.151791"
                                 y3="2.817672"
                                 z3="-0.000479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.197549"
                                 y3="-0.000638"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.806708"
                                 y3="-0.000342"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.080359"
                                 y3="1.222539"
                                 z3="-0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.079831"
                                 y3="-1.222911"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.325866"
                                 y3="-1.207279"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.325344"
                                 y3="1.207512"
                                 z3="-0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.072793"
                                 y3="0.000278"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.607139"
                                 y3="2.182299"
                                 z3="-0.00043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.606198"
                                 y3="-2.182898"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.719909"
                                 y3="0.871159"
                                 z3="0.001325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.719542"
                                 y3="-0.872654"
                                 z3="0.00154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                        </bondArray>
                        <formula concise="C6H4Cl2IN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.88136999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.488054 0.000000 3.488052 5.634752 0.000000 6.406381 5.182637 5.182628 0.000000 5.015540 4.085824 4.085819 1.390841 0.000000 4.459814 4.615893 2.743527 2.445129 1.422329 0.000000 4.459816 2.743531 4.615891 2.445134 1.422331 2.445450 0.000000 3.125830 1.809870 4.108818 3.724303 2.450422 2.807398 1.405784 0.000000 3.125827 4.108817 1.809870 3.724299 2.450420 1.405783 2.807396 2.414791 0.000000 2.136039 2.818500 2.818501 4.270342 2.879501 2.475881 2.475880 1.419892 1.419892 0.000000 5.287037 5.710711 2.831147 2.700855 2.191746 1.094823 3.445796 3.902018 2.164417 3.455901 0.000000 5.287041 2.831153 5.710710 2.700862 2.191747 3.445796 1.094823 2.164418 3.902017 3.455901 4.365197 0.000000 6.983200 6.111339 5.246177 1.016313 2.102345 2.662836 3.369739 4.548428 4.059213 4.871183 2.486541 3.714167 0.000000 6.983208 5.246196 6.111333 1.016313 2.102347 3.369736 2.662847 4.059224 4.548428 4.871190 3.714160 2.486557 1.743813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H4Cl2IN</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="I"
                                 id="a1"
                                 x3="-1.994229"
                                 y3="-0.000003"
                                 z3="0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.062197"
                                 y3="2.817378"
                                 z3="0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="0.062205"
                                 y3="-2.817375"
                                 z3="-0.000613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.412152"
                                 y3="-0.000001"
                                 z3="-0.000335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.021311"
                                 y3="0.000003"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.294698"
                                 y3="-1.222722"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.294697"
                                 y3="1.222728"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.888997"
                                 y3="1.207399"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.888999"
                                 y3="-1.207392"
                                 z3="-0.000337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.14181"
                                 y3="0.000002"
                                 z3="-0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.821272"
                                 y3="-2.182595"
                                 z3="-0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.821271"
                                 y3="2.182602"
                                 z3="0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.934324"
                                 y3="-0.87191"
                                 z3="0.001191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.934332"
                                 y3="0.871903"
                                 z3="0.001406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                        </bondArray>
                        <formula concise="C6H4Cl2IN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">283.88136999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H4Cl2IN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,9,8,10,3,2,1,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s5;s5;s2s7;s3s6;s1s8s9;s6;s7;s4;s4;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7931979 0.4651483 0.2932060</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= 2850 NPrTT= 13571 LenC2= 2636 LenP2D= 8977.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 125 RedAO= T EigKep= 5.37D-04 NBF= 125</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125</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="8">Defaulting to unpruned grid for atomic number 53.</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= 122 122 122 122 122 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">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">-1216.62071754319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.64088485624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020167313052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76599698806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125112131820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.76416996788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001827020174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77118958503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007019617145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77793713061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006747545583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800054636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063415745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800570135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005154995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800665691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000955558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800669425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800669761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800669808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800669810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1216.77800669809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1216.77800670</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.204789612727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.073436838370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.051042353751e+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=32079028.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67153 IEndB=       67153 NGot=   939524096 MDV=   908445194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   908445194 LenY=   908429128</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=   7875 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="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= 939523827 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=32016420.</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= 7875 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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">44 vectors produced by pass 0 Test12= 7.92D-15 2.22D-09 XBig12= 3.91D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 44 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 7.92D-15 2.22D-09 XBig12= 5.67D+01 1.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 7.92D-15 2.22D-09 XBig12= 1.02D+00 4.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 7.92D-15 2.22D-09 XBig12= 1.21D-03 6.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 7.92D-15 2.22D-09 XBig12= 3.58D-07 1.28D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.92D-15 2.22D-09 XBig12= 1.83D-10 1.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.92D-15 2.22D-09 XBig12= 3.14D-14 3.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 222 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 112.03 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">173.299 -0.002 124.824 -0.009 0.013 37.961</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">329.712 0.000 238.093 -0.024 0.028 52.362</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">PT370S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T22:35:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-100.71325 -100.71325 -14.03199 -9.98617 -9.98616 -9.98126 -9.96595 -9.92804 -9.92802 -9.19241 -9.19239 -7.01844 -7.01844 -7.00437 -7.00437 -7.00378 -7.00377 -0.86854 -0.82766 -0.80164 -0.75115 -0.70063 -0.67959 -0.63462 -0.56840 -0.56458 -0.50210 -0.48945 -0.43710 -0.43265 -0.40874 -0.40098 -0.38289 -0.34634 -0.33982 -0.32766 -0.32123 -0.28266 -0.28217 -0.26804 -0.24139 -0.22858 -0.22636 -0.19277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.08577 -0.06043 -0.04438 -0.01656 0.00024 0.04060 0.05231 0.05362 0.05646 0.07803 0.09269 0.11411 0.14301 0.17163 0.17621 0.20791 0.26113 0.26547 0.26793 0.27833 0.32230 0.32597 0.33649 0.35002 0.36988 0.36996 0.38930 0.38938 0.39713 0.39755 0.41982 0.46000 0.46484 0.47531 0.49729 0.50552 0.52385 0.53957 0.59754 0.62815 0.64318 0.66593 0.67393 0.68044 0.69412 0.72068 0.74815 0.76318 0.80984 0.87180 0.88135 0.89214 0.95774 0.96151 0.97824 1.04516 1.08653 1.09758 1.16837 1.18160 1.24833 1.34462 1.41125 5.86681 5.87081 5.88574 5.89989 5.91390 5.92672 8.77255 8.85839 13.05834 22.22834 22.50795 22.52427 22.64184 22.64832 22.75951 31.46776 217.69401 217.77173</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">I Cl Cl N C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.169114 -0.020483 -0.020484 -0.701474 0.575625 -0.418116 -0.418115 0.030939 0.030941 -0.376467 0.256434 0.256434 0.317826 0.317826</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">I Cl Cl N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.169114 -0.020483 -0.020484 -0.065822 0.575625 -0.161681 -0.161681 0.030939 0.030941 -0.376467</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.07399959e+00 -1.24949832e-06 2.40772731e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73299374e+02 -1.57408621e-03 1.24824109e+02 -8.53549778e-03 1.31380286e-02 3.79612433e+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">-11.5059 -6.1194 -2.8069 -0.0010 -0.0010 0.0022 52.4944 137.1162 156.0017</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">52.4938 137.1147 155.9995 167.3419 190.2819 251.2520 251.3570 288.7561 373.5483 386.9369 411.5896 422.2476 497.5387 519.5834 577.0598 594.0196 677.8247 758.5590 841.4900 853.8740 918.4586 983.1187 1043.6827 1120.7618 1186.7396 1302.7917 1353.5887 1413.0975 1445.2712 1547.7169 1613.7468 1648.5645 3149.7662 3152.9118 3561.2218 3700.0738</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">14.9056 33.1388 7.1590 44.4727 4.4549 4.6633 16.3578 5.5785 1.0455 14.3639 1.2427 6.7424 4.4956 4.6192 6.7240 4.5478 2.8966 9.9842 1.3684 1.9614 8.3418 5.6846 1.4050 2.0247 1.6446 2.5542 5.0785 3.4849 5.5134 7.8732 4.9190 1.2236 1.0922 1.0931 1.0453 1.1041</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0242 0.3671 0.1026 0.7338 0.0950 0.1734 0.6089 0.2741 0.0860 1.2671 0.1240 0.7083 0.6557 0.7347 1.3192 0.9455 0.7841 3.3849 0.5709 0.8426 4.1460 3.2371 0.9017 1.4985 1.3647 2.5542 5.4823 4.1000 6.7853 11.1119 7.5473 1.9592 6.3841 6.4021 7.8107 8.9063</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">1.8485 1.4397 6.0913 0.0208 0.0000 3.3520 0.0476 0.0418 0.0007 5.1755 327.2169 1.1934 2.9054 0.0000 9.6787 3.0993 4.0797 72.5666 0.0000 74.5947 2.4322 4.2706 12.9697 37.0870 19.8028 26.9303 64.1880 19.2803 87.3146 99.3486 193.7571 257.7272 0.8237 7.6659 104.7281 26.5015</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">53 17 17 7 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.14 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 0.41 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.50 0.00 0.00 0.50 0.00 0.29 0.00 -0.36 -0.39 0.00 0.36 -0.39 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.09 -0.08 0.00 -0.09 -0.08 0.00 -0.08 -0.23 0.00 0.08 -0.23 0.00 0.00 -0.27 0.00 0.18 -0.03 0.00 -0.18 -0.03 0.00 0.08 0.15 0.00 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.33 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.29 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.50 0.00 0.00 0.50 0.35 0.00 0.00 -0.58 -0.26 0.00 -0.58 0.26 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.05 -0.06 0.00 -0.05 0.06 0.00 -0.03 0.03 0.00 -0.03 -0.03 0.00 0.10 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:molmass">286.87248</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 7.0E-5 0.0 1.0 -1.5E-4 -7.0E-5 1.5E-4 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.085546</scalar>
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                             dictRef="cc:zpe.thermalcorrgfe"
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                             dictRef="cc:zpe.sumelectzpe"
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                             units="nonsi:hartree">-1216.682340</scalar>
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1216.730117</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                        <list>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.721</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.695</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.012</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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