<?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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.9961"
                        y3="2.4035"
                        z3="-0.0002"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.9965"
                        y3="-2.4032"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.8992"
                        y3="-0.8240"
                        z3="-0.0006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.8991"
                        y3="0.8241"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3702"
                        y3="-0.2609"
                        z3="0.0004"/>
                  <atom elementType="C" id="a6" x3="1.3703" y3="0.2607" z3="0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9110"
                        y3="1.0563"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9109"
                        y3="-1.0564"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4593"
                        y3="-1.3172"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.4594"
                        y3="1.3171"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.7687"
                        y3="-0.5723"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7685"
                        y3="0.5723"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.8173"
                        y3="-2.3454"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8173"
                        y3="2.3453"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <formula concise="C 8 H 2 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</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/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25846.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=000121191.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000121191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 14 14 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 2 2 0 0 0 0 0 0 0 0 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 5 5 5 6 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 11 12 7 9 11 8 10 12 10 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.7299 1.7299 1.1582 1.1583 1.3949 1.3948 1.4328 1.3949 1.3949 1.4325 1.395 1.3948 1.0887 1.0887</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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">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="18">9 11 11 10 12 12 5 10 10 6 9 9 8 13 13 7 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">120.0077 121.7726 118.2197 120.0013 121.7921 118.2066 121.9309 118.0746 119.9946 121.9005 118.0942 120.0052 119.9962 120.03 119.9738 119.9951 120.0377 119.9673</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">3 4 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">11 12 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">5 6 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">1 2 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9988</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9921</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9953</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9987</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">9 9 11 11 7 7 11 11 10 10 12 12 8 8 12 12 1 1 5 5 2 2 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="24">1 10 1 10 8 13 8 13 2 9 2 9 7 14 7 14 6 14 6 14 5 13 5 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="24">179.9677 0.0047 -0.0042 -179.9672 -0.0047 -179.9987 179.9682 -0.0257 179.9978 0.0047 0.0071 -179.9859 -0.0047 -179.9939 179.9863 -0.0029 -179.9644 0.0248 0.0 179.9892 -179.9933 0.0006 0.0 179.9939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">70</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= 3570 NPrTT= 18022 LenC2= 3204 LenP2D= 11041.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 4.36D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 5 out of a maximum of 70</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">0.01656 0.01657 0.01659 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.07588 0.15543 0.16000 0.17002 0.23343 0.23975 0.25000 0.25000 0.25060 0.25327 0.28539 0.32524 0.34960 0.35017 0.40473 0.40617 0.42429 0.42748 0.45601 0.46407 0.46477 0.48410 1.26988 1.28952</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-2.92305587D-05 EMin= 1.65554042D-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">0.00194447 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="60">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 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="60">3.40440 3.40441 2.26013 2.26012 2.68937 2.68323 2.71440 2.68936 2.68321 2.71441 2.64807 2.64809 2.06601 2.06601 2.07406 2.12544 2.08368 2.07407 2.12542 2.08369 2.09174 2.07764 2.11381 2.09174 2.07764 2.11380 2.09531 2.08379 2.10408 2.09532 2.08378 2.10409 3.16907 3.16867 3.14148 3.14156 -3.14148 0.00000 0.00002 3.14149 0.00001 3.14158 -3.14148 0.00008 3.14159 -0.00001 -0.00002 3.14156 0.00003 3.14156 -3.14155 -0.00002 3.14146 -0.00007 -0.00002 -3.14155 3.14158 0.00002 -0.00001 -3.14157</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="60">0.00070 0.00070 -0.00190 -0.00190 -0.00018 0.00193 0.00033 -0.00017 0.00194 0.00033 0.00109 0.00109 -0.00035 -0.00035 -0.00015 0.00004 0.00011 -0.00016 0.00004 0.00011 0.00020 -0.00006 -0.00014 0.00020 -0.00006 -0.00014 0.00030 0.00007 -0.00037 0.00029 0.00008 -0.00037 -0.00013 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="60">-0.00157 -0.00156 -0.00030 -0.00030 0.00003 0.00014 0.00048 0.00003 0.00014 0.00048 0.00080 0.00079 -0.00005 -0.00005 0.00063 -0.00023 -0.00040 0.00063 -0.00022 -0.00041 0.00091 0.00023 -0.00114 0.00090 0.00023 -0.00114 0.00051 0.00009 -0.00060 0.00051 0.00009 -0.00060 -0.00210 -0.00208 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="60">0.00402 0.00401 -0.00096 -0.00096 -0.00036 0.00380 0.00018 -0.00035 0.00381 0.00017 0.00125 0.00124 -0.00089 -0.00089 -0.00143 0.00043 0.00100 -0.00143 0.00042 0.00101 -0.00032 -0.00049 0.00081 -0.00030 -0.00051 0.00081 0.00062 0.00058 -0.00120 0.00062 0.00058 -0.00120 -0.00058 0.00118 0.00044 0.00014 -0.00015 -0.00001 -0.00003 0.00011 0.00000 0.00004 -0.00011 -0.00007 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00006 -0.00004 0.00004 0.00015 0.00008 0.00001 -0.00006 0.00001 -0.00003 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="60">0.00245 0.00244 -0.00126 -0.00126 -0.00033 0.00393 0.00066 -0.00032 0.00395 0.00065 0.00205 0.00203 -0.00094 -0.00094 -0.00079 0.00020 0.00060 -0.00080 0.00020 0.00061 0.00060 -0.00026 -0.00033 0.00060 -0.00028 -0.00033 0.00113 0.00067 -0.00180 0.00113 0.00068 -0.00181 -0.00268 -0.00089 0.00044 0.00014 -0.00015 -0.00001 -0.00003 0.00012 0.00000 0.00004 -0.00012 -0.00008 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00006 -0.00004 0.00003 0.00016 0.00009 0.00001 -0.00006 0.00002 -0.00003 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="60">3.40685 3.40685 2.25887 2.25886 2.68904 2.68717 2.71506 2.68904 2.68716 2.71506 2.65012 2.65012 2.06507 2.06507 2.07327 2.12564 2.08428 2.07327 2.12562 2.08430 2.09233 2.07738 2.11347 2.09235 2.07736 2.11347 2.09644 2.08446 2.10228 2.09644 2.08446 2.10228 3.16639 3.16777 3.14192 3.14169 3.14155 -0.00001 -0.00001 -3.14157 0.00001 -3.14157 3.14158 0.00000 3.14158 0.00000 0.00000 -3.14158 0.00001 -3.14157 -3.14159 0.00002 -3.14157 0.00001 -0.00001 3.14157 -3.14159 -0.00001 -0.00001 3.14157</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">0.001935 0.000566 0.005011 0.001944</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">-1.620436e-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 5 5 5 6 6 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">7 8 11 12 7 9 11 8 10 12 10 9 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="14">1.8015 1.8015 1.196 1.196 1.4232 1.4199 1.4364 1.4231 1.4199 1.4364 1.4013 1.4013 1.0933 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">-DE/DX =    0.0007|-DE/DX =    0.0007|-DE/DX =   -0.0019|-DE/DX =   -0.0019|-DE/DX =   -0.0002|-DE/DX =    0.0019|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0019|-DE/DX =    0.0003|-DE/DX =    0.0011|-DE/DX =    0.0011|-DE/DX =   -0.0004|-DE/DX =   -0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">7 7 9 8 8 10 1 1 5 2 2 6 5 5 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">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="18">9 11 11 10 12 12 5 10 10 6 9 9 8 13 13 7 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">118.835 121.7788 119.3861 118.8357 121.7778 119.3865 119.8478 119.0401 121.1121 119.8481 119.04 121.1119 120.0526 119.3924 120.555 120.0527 119.3919 120.5553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0004</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">3 4 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">11 12 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">5 6 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">1 2 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5744</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5512</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9933</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">9 9 11 11 7 7 11 11 10 10 12 12 8 8 12 12 1 1 5 5 2 2 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="23">7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="23">1 10 1 10 8 13 8 13 2 9 2 9 7 14 7 14 6 14 6 14 5 13 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="23">180.0066 0.0 0.0009 -180.0057 0.0009 -180.001 180.0064 0.0046 179.9997 -0.0006 -0.0014 -180.0017 0.0015 -180.0019 -179.9975 -0.0009 -180.0077 -0.0043 -0.0012 180.0023 -180.0008 0.001 -0.0005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.9961"
                                 y3="2.4035"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.9965"
                                 y3="-2.4032"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.8992"
                                 y3="-0.8240"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.8991"
                                 y3="0.8241"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3702"
                                 y3="-0.2609"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.3703" y3="0.2607" z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9110"
                                 y3="1.0563"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9109"
                                 y3="-1.0564"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4593"
                                 y3="-1.3172"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4594"
                                 y3="1.3171"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7687"
                                 y3="-0.5723"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7685"
                                 y3="0.5723"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.8173"
                                 y3="-2.3454"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8173"
                                 y3="2.3453"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 6.248617 0.000000 3.746805 6.103536 0.000000 6.103105 3.746379 7.970553 0.000000 2.736929 3.990504 2.590931 5.379846 0.000000 3.990519 2.736511 5.379982 2.590801 2.789697 0.000000 1.729853 4.519037 3.530562 4.815701 1.394948 2.416052 0.000000 4.519022 1.729855 4.815711 3.530668 2.415831 1.394920 2.789771 0.000000 4.025589 2.685209 3.475077 4.856008 1.394815 2.416031 2.416099 1.394799 0.000000 2.685097 4.025333 4.856100 3.474850 2.416096 1.394891 1.394996 2.416062 2.789901 0.000000 3.074459 5.104834 1.158181 6.812451 1.432750 4.221991 2.470504 3.711308 2.426562 3.740383 0.000000 5.104381 3.074018 6.812333 1.158300 4.221737 1.432501 3.711196 2.470494 3.740174 2.426246 5.654263 0.000000 4.893018 2.814394 3.436970 5.682443 2.156580 3.402551 3.402990 2.155968 1.088742 3.878643 2.636635 4.622871 0.000000 2.814002 4.892726 5.682415 3.436792 3.402563 2.156703 2.156048 3.402987 3.878610 1.088709 4.622963 2.636420 4.967352 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1665686 0.4865865 0.3433656</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.01853 -10.00195 -10.00192 -9.97588 -9.97585 -9.97545 -9.97543 -9.23180 -9.23179 -7.05760 -7.05758 -7.04368 -7.04366 -7.04277 -7.04275 -0.90226 -0.88623 -0.87758 -0.86412 -0.81285 -0.78156 -0.71315 -0.67282 -0.61915 -0.54875 -0.54209 -0.51474 -0.46035 -0.44705 -0.43838 -0.42325 -0.40122 -0.39037 -0.36280 -0.35000 -0.34041 -0.33742 -0.32928 -0.32893 -0.31319 -0.31225 -0.31204 -0.28565 -0.25968</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.13400 -0.09977 -0.04590 -0.03503 -0.03288 -0.02731 -0.01650 0.03976 0.07233 0.08361 0.09001 0.11069 0.12954 0.15878 0.19137 0.19437 0.20661 0.21132 0.24328 0.25692 0.27613 0.28984 0.29019 0.29852 0.30343 0.31674 0.32909 0.32970 0.34507 0.34874 0.36156 0.36399 0.36629 0.40730 0.40950 0.41499 0.44380 0.45699 0.45770 0.49108 0.49898 0.53731 0.55968 0.56077 0.59998 0.61288 0.61320 0.62432 0.64379 0.65615 0.66888 0.69278 0.71813 0.76404 0.76749 0.84977 0.85539 0.87297 0.91613 0.92251 0.96720 0.97156 1.03651 1.04594 1.08604 1.11391 1.11744 1.25800 1.31428 1.34077 1.36502 5.83567 5.83867 5.86260 5.86515 5.87552 5.88948 8.81966 8.86337 22.18906 22.44287 22.53719 22.55489 22.62219 22.64111 22.66810 22.74776 31.46135 31.47447 217.73826 217.78262</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
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                        <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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74384 1.22401 0.97487 1.00916 1.09719 0.91806 1.79574 1.79021 1.80224 0.22713 0.22768 0.22721 0.84254 0.77151 0.91842 0.76214 0.65638 0.93743 0.74384 1.22401 0.97487 1.00917 1.09719 0.91807 1.79573 1.79022 1.80224 0.22713 0.22767 0.22721 0.84240 0.77166 0.91842 0.76195 0.65659 0.93744 1.16040 0.82960 0.95240 0.75288 1.07980 0.82843 0.81737 0.14320 0.19138 0.20320 1.16040 0.82960 0.95242 0.75298 1.07971 0.82843 0.81734 0.14325 0.19141 0.20323 1.17425 0.81395 0.75870 0.33465 0.89051 0.93115 0.83404 -0.07206 -0.45252 0.19365 1.17425 0.81395 0.75871 0.33448 0.89061 0.93117 0.83404 -0.07198 -0.45248 0.19364 1.17433 0.81383 0.74333 0.70450 0.90552 0.86573 0.83458 0.13047 -0.01871 0.24941 1.17433 0.81383 0.74334 0.70437 0.90558 0.86573 0.83462 0.13025 -0.01859 0.24938 1.17433 0.81393 0.75371 0.54329 0.90769 0.95963 0.76697 0.04420 0.19020 0.20259 1.17433 0.81393 0.75372 0.54339 0.90761 0.95962 0.76689 0.04422 0.19025 0.20263 1.17450 0.81362 0.78027 0.28398 0.95261 0.81702 0.81043 0.15107 0.25884 0.20245 1.17450 0.81362 0.78029 0.28385 0.95262 0.81701 0.81042 0.15103 0.25886 0.20248 0.50897 0.19595 0.50899 0.19591</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0014</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.2092 -75.5777 -80.8078</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2350 -0.0006 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.3443 14.2872 9.0571 -4.2350 -0.0006 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0017 -0.0022 0.0007 -0.0099 -0.0051 0.0289 -0.0047 -0.0026 0.0006 0.0091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3113.3389 -1166.4368 -84.0495 17.7006 -0.0182 181.3438 -0.0054 -0.0055 -0.0007 -612.2609 -409.4087 -223.1121 -0.0074 0.0025 64.1775</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.070667"
                                 y3="2.44716"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.070691"
                                 y3="-2.447099"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.968855"
                                 y3="-0.834685"
                                 z3="0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.968978"
                                 y3="0.834249"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.398464"
                                 y3="-0.267811"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.398463"
                                 y3="0.26787"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.91038"
                                 y3="1.06903"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.910395"
                                 y3="-1.068968"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.46491"
                                 y3="-1.337673"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.464918"
                                 y3="1.337728"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.804906"
                                 y3="-0.559624"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.804918"
                                 y3="0.559672"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.829853"
                                 y3="-2.368248"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.829873"
                                 y3="2.3683"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 6.411289 0.000000 3.791256 6.251079 0.000000 6.251303 3.790876 8.111382 0.000000 2.796949 4.096869 2.632158 5.479413 0.000000 4.096849 2.796953 5.479391 2.632172 2.847763 0.000000 1.801529 4.609767 3.602554 4.885003 1.423155 2.443894 0.000000 4.609760 1.801536 4.884871 3.602383 2.443907 1.423146 2.808248 0.000000 4.111377 2.767688 3.539863 4.937267 1.419905 2.459660 2.447584 1.401309 0.000000 2.767676 4.111377 4.937380 3.540046 2.459664 1.419895 1.401301 2.447577 2.832376 0.000000 3.095135 5.228193 1.196008 6.915807 1.436396 4.284047 2.498348 3.750052 2.465957 3.780435 0.000000 5.228187 3.095119 6.915795 1.196005 4.284057 1.436406 3.750051 2.498336 3.780435 2.465962 5.720397 0.000000 4.972703 2.901615 3.493587 5.769295 2.176041 3.451740 3.438221 2.171772 1.093283 3.925645 2.678051 4.667362 0.000000 2.901611 4.972696 5.769480 3.493894 3.451748 2.176029 2.171770 3.438211 3.925647 1.093285 4.667371 2.678048 5.018922 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1401718 0.4639712 0.3297754</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 134 134 134 134 134 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 3570 NPrTT= 18022 LenC2= 3196 LenP2D= 10942.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 5.00D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 133 133 133 133 133 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.74439388938</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.72363325050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020760638880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.81203985208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088406601582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.82806476249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016024910408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.88961093272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061546170231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89010647259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495539868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89013652648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030053897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89014299676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006470279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025125836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108261592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89024822903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003029324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025164110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003412072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025167821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025169173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025169200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025169212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025169215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.89025169215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1334.89025169</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.331065001274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.643851299769e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.230937512695e+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=50194263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79338 IEndB=       79338 NGot=  2818572288 MDV=  2769779566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779566 LenY=  2769759525</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.07985710e-04 -3.84958118e-05 5.50666307e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 7 7 6 6 6 6 6 6 6 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023967580 0.024853371 0.000004773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023945649 -0.024889638 -0.000004740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079244924 -0.018668694 -0.000033239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078953664 0.018618510 -0.000022569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020805960 -0.008757717 -0.000024566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020556490 0.008884358 -0.000002636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020150647 -0.000539544 -0.000021672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019946865 0.000541515 0.000006093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006020474 -0.011755703 0.000009419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006148360 0.011643661 0.000008838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072103727 0.019677098 0.000052699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071634656 -0.019624807 0.000028230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001403358 -0.002277764 -0.000001493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001421052 0.002295354 0.000000863</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079244924</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026219900</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90217015937</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90305084162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000880682258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90275317706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000297664567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90309750479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000344327731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90311179071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014285920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90311323466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001443952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325917876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145944096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325932503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325926620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325933653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325935349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325935394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325935396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90325935397</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">-1334.90325935397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1334.90325935</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330218749108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.614206083382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.216653467884e+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=50194263.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79338 IEndB=       79338 NGot=  2818572288 MDV=  2769779566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779566 LenY=  2769759525</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-100.750201 -100.750200 -14.053755 -14.053753 -10.027888 -10.027874 -10.011089 -10.011068 -9.984937 -9.984915 -9.983965 -9.983945 -9.229056 -9.229050 -7.055281 -7.055280 -7.040982 -7.040981 -7.040276 -7.040274 -0.889674 -0.873697 -0.864107 -0.844533 -0.800977 -0.778124 -0.715500 -0.674381 -0.615526 -0.553591 -0.540328 -0.509067 -0.458829 -0.442088 -0.431247 -0.426756 -0.396216 -0.383184 -0.355436 -0.343062 -0.336799 -0.335733 -0.332823 -0.331813 -0.310523 -0.310333 -0.310105 -0.284810 -0.263398 -0.144681 -0.104294 -0.070073 -0.056904 -0.048908 -0.044459 -0.041916 0.024754 0.068731 0.070554 0.076228 0.105549 0.120461 0.149529 0.186818 0.192230 0.197345 0.211201 0.243029 0.251457 0.267471 0.288020 0.288139 0.291142 0.303833 0.313063 0.319316 0.332206 0.341290 0.344758 0.354422 0.356568 0.364713 0.405188 0.405564 0.410419 0.433806 0.437749 0.446747 0.478826 0.493618 0.534195 0.535529 0.553897 0.587288 0.601699 0.602574 0.617016 0.642062 0.648416 0.668765 0.688775 0.707269 0.761212 0.763622 0.812017 0.821117 0.837969 0.896828 0.913309 0.948614 0.958370 1.014686 1.028923 1.075573 1.108309 1.113875 1.250963 1.310179 1.324005 1.345930 5.836832 5.839005 5.865117 5.865932 5.876202 5.887259 8.786872 8.819712 22.179460 22.432175 22.524810 22.536580 22.604695 22.618253 22.651627 22.717149 31.444499 31.453083 217.695279 217.726666</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">137.016813 137.016815 22.047942 22.048099 15.954437 15.956002 15.953598 15.955909 15.946479 15.948814 15.952453 15.954672 21.398360 21.398355 20.478692 20.478692 20.497938 20.497939 20.498360 20.498370 1.819941 2.195709 2.196717 2.462540 2.654157 1.732714 2.390259 1.641736 1.563613 1.817066 1.794772 1.353969 1.397370 2.094440 1.035380 1.803998 1.788381 1.289507 1.598818 1.589989 1.848381 2.004840 1.767058 1.517709 2.347857 2.062968 2.439171 1.448979 1.952597 1.631749 1.611512 2.425486 2.658202 1.856519 2.078132 2.174732 1.956501 1.291439 1.939477 1.923731 1.374230 1.572079 1.977517 1.471430 1.156842 1.459308 1.270835 1.363606 1.155251 1.327953 2.507190 1.412438 1.643244 1.290197 2.210291 1.966871 1.274726 1.642202 1.463342 2.526749 1.966613 1.855682 1.514647 1.486029 1.638395 1.710081 1.984698 2.000139 3.019134 1.550542 2.887927 2.705288 2.138778 2.891823 2.343527 1.992798 2.230266 2.156342 2.781808 3.111507 3.016133 2.623609 2.732512 2.744449 3.862794 4.101371 2.786644 3.085239 2.960586 3.201512 3.058415 3.288134 3.201005 3.235867 3.450171 3.502514 2.999316 3.988883 3.486238 3.643522 16.514970 16.513958 16.566258 16.573314 16.520145 16.513409 34.884029 34.885685 57.412811 57.413575 57.409562 57.412052 57.406435 57.387870 57.399436 57.381876 80.059744 80.058118 561.956498 561.990804</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.330218749108D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT358.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T03:59:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl N N C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.074222 0.074188 0.041343 0.041238 0.593667 0.593608 -0.402984 -0.402838 -0.356546 -0.356593 -0.244798 -0.244680 0.295080 0.295094</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.02787 -10.01109 -10.01107 -9.98494 -9.98491 -9.98396 -9.98394 -9.22906 -9.22905 -7.05528 -7.05528 -7.04098 -7.04098 -7.04028 -7.04027 -0.88967 -0.87370 -0.86411 -0.84453 -0.80098 -0.77812 -0.71550 -0.67438 -0.61553 -0.55359 -0.54033 -0.50907 -0.45883 -0.44209 -0.43125 -0.42676 -0.39622 -0.38318 -0.35544 -0.34306 -0.33680 -0.33573 -0.33282 -0.33181 -0.31052 -0.31033 -0.31010 -0.28481 -0.26340</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.14468 -0.10429 -0.07007 -0.05690 -0.04891 -0.04446 -0.04192 0.02475 0.06873 0.07055 0.07623 0.10555 0.12046 0.14953 0.18682 0.19223 0.19734 0.21120 0.24303 0.25146 0.26747 0.28802 0.28814 0.29114 0.30383 0.31306 0.31932 0.33221 0.34129 0.34476 0.35442 0.35657 0.36471 0.40519 0.40556 0.41042 0.43381 0.43775 0.44675 0.47883 0.49362 0.53419 0.53553 0.55390 0.58729 0.60170 0.60257 0.61702 0.64206 0.64842 0.66877 0.68877 0.70727 0.76121 0.76362 0.81202 0.82112 0.83797 0.89683 0.91331 0.94861 0.95837 1.01469 1.02892 1.07557 1.10831 1.11387 1.25096 1.31018 1.32400 1.34593 5.83683 5.83900 5.86512 5.86593 5.87620 5.88726 8.78687 8.81971 22.17946 22.43218 22.52481 22.53658 22.60469 22.61825 22.65163 22.71715 31.44450 31.45308 217.69528 217.72667</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="140">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74385 1.22398 0.97511 1.00943 1.09832 0.92237 1.79446 1.79016 1.80241 0.22754 0.22800 0.22742 0.82245 0.76667 0.91799 0.77023 0.69012 0.95104 0.74385 1.22398 0.97511 1.00943 1.09833 0.92237 1.79446 1.79016 1.80241 0.22754 0.22800 0.22742 0.82245 0.76667 0.91799 0.77023 0.69012 0.95104 1.16050 0.82955 0.95979 0.77582 1.05316 0.82061 0.81007 0.15128 0.20436 0.21540 1.16050 0.82955 0.95979 0.77581 1.05319 0.82058 0.81007 0.15127 0.20436 0.21539 1.17430 0.81401 0.75742 0.36768 0.88394 0.91707 0.82653 -0.06987 -0.43125 0.20365 1.17430 0.81401 0.75742 0.36768 0.88394 0.91707 0.82653 -0.06988 -0.43125 0.20364 1.17445 0.81386 0.74180 0.72936 0.88560 0.83777 0.82313 0.10319 -0.02011 0.24771 1.17445 0.81386 0.74180 0.72935 0.88559 0.83777 0.82313 0.10320 -0.02012 0.24771 1.17437 0.81397 0.75464 0.55229 0.89957 0.95400 0.76279 0.04592 0.18233 0.20634 1.17437 0.81397 0.75464 0.55229 0.89957 0.95401 0.76279 0.04589 0.18233 0.20634 1.17455 0.81370 0.78329 0.30972 0.94030 0.80351 0.79804 0.13309 0.26204 0.20748 1.17455 0.81370 0.78329 0.30972 0.94031 0.80350 0.79804 0.13308 0.26207 0.20748 0.50585 0.19993 0.50585 0.19994</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl N N C C C C C C C C H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.038441 0.038442 0.019472 0.019485 0.556532 0.556539 -0.336745 -0.336747 -0.346220 -0.346194 -0.225714 -0.225726 0.294221 0.294214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.90364591e-05 1.83818527e-04 -1.69444562e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0005 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0006</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.5298 -76.2120 -81.5377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5161 0.0003 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.1033 14.2145 8.8888 -3.5161 0.0003 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0103 0.0027 -0.0148 0.0036 0.0094 -0.0154 -0.0011 0.0003 -0.0049 -0.0027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3234.0472 -1208.7519 -85.5333 31.9333 0.0053 199.1977 -0.0067 0.0019 -0.0097 -637.3612 -429.7860 -231.1768 -0.0008 -0.0002 70.1039</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">-1334.9032594</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.268E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.766E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-17.1767183,10.5681262,6.608592,-2.6141203,0.0002084,0.0002092</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H2Cl2N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.000019 0.0001838 -0.0001694</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.07066705"
                        y3="2.44716029"
                        z3="0.00013359">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000395992 0.000581153 -0.000003232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000392778 -0.000579415 0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001837499 0.000488424 -0.000004047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.001836084 -0.000473182 -0.000001331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000971911 0.001571971 0.000001506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000985163 -0.001556032 -0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000844519 -0.000667959 0.000004648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000838791 0.000658928 -0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031719 -0.001526496 -0.000000682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032380 0.001531941 0.000001923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.002157242 -0.000590821 0.000004346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.002151975 0.000562284 0.000001654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000323136 0.000257866 -0.000000371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000324254 -0.000258663 -0.000000860</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.0706906"
                        y3="-2.44709947"
                        z3="0.00004035"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.96885484"
                        y3="-0.83468476"
                        z3="0.00023932"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.96897771"
                        y3="0.83424893"
                        z3="0.00022142"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39846403"
                        y3="-0.267811"
                        z3="-0.00005185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3984633"
                        y3="0.26786988"
                        z3="0.00003073"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91038031"
                        y3="1.06903001"
                        z3="-0.00003342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.91039491"
                        y3="-1.06896761"
                        z3="0.00000523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.46490973"
                        y3="-1.33767348"
                        z3="-0.00004115"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46491788"
                        y3="1.33772773"
                        z3="-0.00000517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.80490594"
                        y3="-0.55962395"
                        z3="0.00004022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.80491776"
                        y3="0.55967161"
                        z3="0.00011373"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.82985283"
                        y3="-2.3682483"
                        z3="-0.00003899"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.82987257"
                        y3="2.36830011"
                        z3="0.00004599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2161</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121191</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H2Cl2N2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.07067"
                        y3="2.44716"
                        z3="0.00013"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.07069"
                        y3="-2.4471"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.96886"
                        y3="-0.83469"
                        z3="0.00024"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.96898"
                        y3="0.83425"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39846"
                        y3="-0.26781"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.39846"
                        y3="0.26787"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91038"
                        y3="1.06903"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9104"
                        y3="-1.06897"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.46491"
                        y3="-1.33767"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46492"
                        y3="1.33773"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.80491"
                        y3="-0.55962"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.80492"
                        y3="0.55967"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.82985"
                        y3="-2.36825"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.82987"
                        y3="2.3683"
                        z3="0.00005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <formula concise="C 8 H 2 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</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/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1705.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=000121191-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000121191</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">35 35 14 14 12 12 12 12 12 12 12 12 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">3 3 2 2 0 0 0 0 0 0 0 0 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">0.002157 0.000869 0.005028 0.002239</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.808888e-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">732.4306107698</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.070667"
                                 y3="2.44716"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.070691"
                                 y3="-2.447099"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.968855"
                                 y3="-0.834685"
                                 z3="0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.968978"
                                 y3="0.834249"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.398464"
                                 y3="-0.267811"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.398463"
                                 y3="0.26787"
                                 z3="0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.91038"
                                 y3="1.06903"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.910395"
                                 y3="-1.068968"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.46491"
                                 y3="-1.337673"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.464918"
                                 y3="1.337728"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.804906"
                                 y3="-0.559624"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.804918"
                                 y3="0.559672"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.829853"
                                 y3="-2.368248"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.829873"
                                 y3="2.3683"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 6.411288 0.000000 3.791256 6.251079 0.000000 6.251303 3.790876 8.111383 0.000000 2.796949 4.096869 2.632158 5.479413 0.000000 4.096849 2.796953 5.479391 2.632173 2.847763 0.000000 1.801529 4.609767 3.602555 4.885003 1.423155 2.443893 0.000000 4.609760 1.801536 4.884871 3.602383 2.443907 1.423147 2.808248 0.000000 4.111376 2.767688 3.539863 4.937267 1.419904 2.459660 2.447583 1.401309 0.000000 2.767676 4.111377 4.937380 3.540046 2.459664 1.419895 1.401301 2.447577 2.832375 0.000000 3.095134 5.228194 1.196008 6.915807 1.436396 4.284047 2.498348 3.750052 2.465957 3.780436 0.000000 5.228187 3.095119 6.915796 1.196005 4.284057 1.436407 3.750051 2.498337 3.780436 2.465963 5.720398 0.000000 4.972703 2.901616 3.493587 5.769295 2.176041 3.451740 3.438221 2.171772 1.093283 3.925645 2.678051 4.667363 0.000000 2.901612 4.972695 5.769480 3.493894 3.451748 2.176029 2.171770 3.438211 3.925646 1.093284 4.667372 2.678047 5.018922 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H2Cl2N2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.801421"
                                 y3="-1.55833"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.801388"
                                 y3="1.558263"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.418457"
                                 y3="2.182378"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.418693"
                                 y3="-2.182014"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.213823"
                                 y3="0.744377"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.213768"
                                 y3="-0.744433"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.229241"
                                 y3="-0.678694"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2292"
                                 y3="0.67863"
                                 z3="0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.037376"
                                 y3="1.415666"
                                 z3="0.000108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.037421"
                                 y3="-1.415721"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.426618"
                                 y3="1.514028"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.426579"
                                 y3="-1.514078"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.059855"
                                 y3="2.508718"
                                 z3="0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.059887"
                                 y3="-2.508775"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 2 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.00499999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1401719 0.4639711 0.3297754</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= 3570 NPrTT= 18022 LenC2= 3196 LenP2D= 10942.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 140 RedAO= T EigKep= 5.00D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 133 133 133 133 133 MxSgAt= 14 MxSgA2= 14.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.77218591764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.72649928788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045686629764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.81961558691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093116299032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.84048792678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020872339864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90245570137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061967774592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90299394714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000538245770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90304226768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048320544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90304947223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007204550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326466484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215192605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326474305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326458794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326484305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326487424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326487625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326487631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1334.90326487631</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">-1334.90326487634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1334.90326488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330218717045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.614205975187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.216653382496e+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=50195047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80122 IEndB=       80122 NGot=  2818572288 MDV=  2769778782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769778782 LenY=  2769758741</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818572004 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=50119477.</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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 9.91D-15 2.22D-09 XBig12= 5.25D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 9.91D-15 2.22D-09 XBig12= 2.17D+02 3.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 9.91D-15 2.22D-09 XBig12= 1.50D+00 2.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 9.91D-15 2.22D-09 XBig12= 3.07D-03 8.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 9.91D-15 2.22D-09 XBig12= 2.82D-06 3.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.91D-15 2.22D-09 XBig12= 5.92D-10 3.56D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.91D-15 2.22D-09 XBig12= 7.44D-14 4.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 9.91D-15 2.22D-09 XBig12= 2.71D-16 3.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 230 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 119.63 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">189.282 -19.063 127.458 0.001 0.001 42.154</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.620 -64.957 272.995 0.003 0.001 59.912</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">PT367.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T04:00:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.75020 -100.75020 -14.05376 -14.05375 -10.02789 -10.02787 -10.01109 -10.01107 -9.98494 -9.98491 -9.98397 -9.98395 -9.22906 -9.22905 -7.05528 -7.05528 -7.04098 -7.04098 -7.04028 -7.04028 -0.88968 -0.87370 -0.86411 -0.84453 -0.80098 -0.77812 -0.71550 -0.67438 -0.61553 -0.55359 -0.54033 -0.50907 -0.45883 -0.44209 -0.43125 -0.42676 -0.39622 -0.38318 -0.35544 -0.34306 -0.33680 -0.33573 -0.33282 -0.33181 -0.31052 -0.31033 -0.31011 -0.28481 -0.26340</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.14468 -0.10430 -0.07008 -0.05691 -0.04891 -0.04446 -0.04192 0.02475 0.06874 0.07055 0.07623 0.10555 0.12047 0.14953 0.18682 0.19221 0.19738 0.21126 0.24300 0.25144 0.26748 0.28801 0.28812 0.29115 0.30386 0.31307 0.31929 0.33217 0.34128 0.34477 0.35443 0.35657 0.36469 0.40517 0.40556 0.41042 0.43379 0.43774 0.44673 0.47881 0.49360 0.53417 0.53550 0.55390 0.58727 0.60170 0.60256 0.61702 0.64206 0.64838 0.66876 0.68877 0.70726 0.76120 0.76357 0.81201 0.82114 0.83792 0.89688 0.91330 0.94863 0.95838 1.01480 1.02893 1.07552 1.10826 1.11384 1.25096 1.31019 1.32400 1.34593 5.83682 5.83900 5.86512 5.86594 5.87619 5.88725 8.78687 8.81971 22.17946 22.43218 22.52481 22.53658 22.60469 22.61825 22.65163 22.71715 31.44450 31.45309 217.69528 217.72666</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl N N C C C C C C C C H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.038434 0.038436 0.019453 0.019466 0.556527 0.556533 -0.336777 -0.336779 -0.346180 -0.346154 -0.225674 -0.225686 0.294204 0.294198</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.038434 0.038436 0.019453 0.019466 0.556527 0.556533 -0.336777 -0.336779 -0.051976 -0.051956 -0.225674 -0.225686</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">-8.03840733e-05 -1.64487554e-04 1.69183079e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.89281669e+02 -1.90632163e+01 1.27457531e+02 9.59512976e-04 1.06513537e-03 4.21543459e+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">-10.4969 -9.9831 0.0015 0.0017 0.0031 4.9577 63.4785 110.2003 122.8443</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">63.4785 110.2003 122.8443 127.9837 172.2186 191.4951 284.7712 306.0279 321.4816 374.1384 390.0856 441.9543 467.0870 523.9825 563.7757 625.3516 676.4734 687.1253 691.8805 739.1401 909.1279 914.9309 916.6045 1064.6199 1174.6410 1227.6292 1255.7731 1329.5478 1373.9462 1463.6384 1526.4963 1602.3036 2182.2532 2186.7892 3176.3557 3178.0843</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">17.6599 11.9495 14.1756 17.6217 6.5201 18.5722 10.1495 13.9471 13.6569 6.4819 12.9453 14.9532 3.8387 10.6544 10.8351 6.9615 10.0166 7.6235 7.5465 3.3462 1.5539 1.4302 11.2962 3.9078 2.0177 9.1955 1.2300 7.1917 11.3891 3.1222 9.4943 7.8600 12.6271 12.6255 1.0937 1.0943</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0419 0.0855 0.1260 0.1701 0.1139 0.4013 0.4849 0.7696 0.8316 0.5346 1.1606 1.7208 0.4934 1.7235 2.0291 1.6040 2.7007 2.1207 2.1284 1.0771 0.7567 0.7054 5.5917 2.6096 1.6403 8.1651 1.1429 7.4902 12.6671 3.9407 13.0348 11.8894 35.4293 35.5723 6.5013 6.5122</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">2.1437 4.6329 5.8681 0.0000 0.0000 0.7209 0.0000 0.0000 0.0000 0.0527 0.0000 9.9216 16.0080 0.0000 11.2707 0.0000 0.3907 0.0000 34.0049 0.0000 0.0000 47.3713 0.0000 99.7516 0.2458 0.0000 0.0000 32.3962 35.1411 69.2488 0.0000 0.0000 0.0000 7.6396 2.6771 0.0000</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">17 17 7 7 6 6 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">0.00 0.00 0.31 0.00 0.00 0.31 0.00 0.00 -0.56 0.00 0.00 -0.56 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.28 0.00 0.00 -0.28 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.21 0.00 0.00 0.21 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.33 0.00 0.00 -0.33 -0.09 -0.12 0.00 -0.09 -0.12 0.00 0.35 0.52 0.00 0.35 0.52 0.00 -0.07 -0.11 0.00 -0.07 -0.11 0.00 -0.08 -0.11 0.00 -0.08 -0.11 0.00 -0.07 -0.12 0.00 -0.07 -0.12 0.00 0.05 0.08 0.00 0.05 0.08 0.00 -0.07 -0.12 0.00 -0.07 -0.12 0.00 0.14 -0.28 0.00 -0.14 0.28 0.00 0.33 0.51 0.00 -0.33 -0.51 0.00 -0.04 -0.06 0.00 0.04 0.06 0.00 0.01 -0.05 0.00 -0.01 0.05 0.00 -0.06 -0.03 0.00 0.06 0.03 0.00 0.05 0.10 0.00 -0.05 -0.10 0.00 -0.11 -0.02 0.00 0.11 0.02 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.24 0.00 0.00 0.24 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.32 0.00 0.00 -0.32 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 0.52 0.00 0.00 -0.52 -0.23 0.34 0.00 -0.23 0.34 0.00 0.21 -0.12 0.00 0.21 -0.12 0.00 0.12 -0.21 0.00 0.12 -0.21 0.00 0.08 -0.19 0.00 0.08 -0.19 0.00 0.07 -0.23 0.00 0.07 -0.23 0.00 0.15 -0.20 0.00 0.15 -0.20 0.00 0.08 -0.23 0.00 0.08 -0.23 0.00 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.28 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.33 0.00 0.00 0.33 0.32 0.06 0.00 -0.32 -0.06 0.00 -0.21 0.02 0.00 0.21 -0.02 0.00 -0.02 0.24 0.00 0.02 -0.24 0.00 0.06 0.24 0.00 -0.06 -0.24 0.00 0.08 -0.03 0.00 -0.08 0.03 0.00 -0.03 0.29 0.00 0.03 -0.29 0.00 0.37 -0.03 0.00 -0.37 0.03 0.00 -0.18 -0.23 0.00 0.18 0.23 0.00 -0.16 -0.10 0.00 0.16 0.10 0.00 0.04 0.15 0.00 -0.04 -0.15 0.00 -0.21 0.12 0.00 0.21 -0.12 0.00 0.21 -0.09 0.00 -0.21 0.09 0.00 0.13 0.33 0.00 -0.13 -0.33 0.00 0.33 -0.09 0.00 -0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 0.51 0.00 0.00 0.51 0.12 -0.01 0.00 -0.12 0.01 0.00 0.30 -0.28 0.00 -0.30 0.28 0.00 0.28 -0.03 0.00 -0.28 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.15 0.08 0.00 -0.15 -0.08 0.00 0.43 -0.04 0.00 -0.43 0.04 0.00 0.11 0.07 0.00 -0.11 -0.07 0.00 0.24 0.14 0.00 0.24 0.14 0.00 -0.02 0.19 0.00 -0.02 0.19 0.00 -0.16 -0.11 0.00 -0.16 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.11 -0.10 0.00 -0.11 -0.10 0.00 -0.39 -0.37 0.00 -0.39 -0.37 0.00 -0.15 -0.10 0.00 -0.15 -0.10 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.61 0.00 0.00 -0.61 0.00 0.00 0.01 0.00 0.00 -0.01 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0.00 0.02 0.12 0.00 -0.02 -0.12 0.00 -0.06 0.45 0.00 0.06 -0.45 0.00 -0.08 -0.03 0.00 -0.08 -0.03 0.00 -0.19 0.15 0.00 -0.19 0.15 0.00 0.10 0.06 0.00 0.10 0.06 0.00 0.25 -0.07 0.00 0.25 -0.07 0.00 0.27 -0.09 0.00 0.27 -0.09 0.00 -0.21 0.02 0.00 -0.21 0.02 0.00 0.47 -0.09 0.00 0.47 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.63 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.69 0.00 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.69 0.00 0.00 -0.69 -0.08 -0.04 0.00 0.08 0.04 0.00 0.15 -0.10 0.00 -0.15 0.10 0.00 -0.17 0.17 0.00 0.17 -0.17 0.00 0.39 0.32 0.00 -0.39 -0.32 0.00 -0.25 -0.14 0.00 0.25 0.14 0.00 0.10 -0.03 0.00 -0.10 0.03 0.00 0.17 -0.17 0.00 -0.17 0.17 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 0.00 -0.06 0.06 0.00 -0.06 0.06 0.00 0.20 0.22 0.00 0.20 0.22 0.00 -0.07 -0.18 0.00 -0.07 -0.18 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.58 -0.17 0.00 -0.58 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 0.10 -0.13 0.00 0.10 -0.13 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 -0.01 0.10 0.00 -0.01 0.10 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.66 0.12 0.00 -0.66 0.12 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 -0.15 0.10 0.00 0.15 -0.10 0.00 0.41 -0.19 0.00 -0.41 0.19 0.00 0.28 0.06 0.00 -0.28 -0.06 0.00 0.08 -0.19 0.00 -0.08 0.19 0.00 -0.05 0.02 0.00 0.05 -0.02 0.00 -0.29 -0.23 0.00 0.29 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.07 0.00 0.02 0.07 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.70 -0.02 0.00 -0.70 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 0.36 0.25 0.00 0.36 0.25 0.00 -0.19 -0.06 0.00 -0.19 -0.06 0.00 -0.10 -0.17 0.00 -0.10 -0.17 0.00 -0.04 -0.04 0.00 -0.04 -0.04 0.00 -0.42 -0.21 0.00 -0.42 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 0.05 -0.03 0.00 -0.06 0.26 0.00 -0.06 0.26 0.00 0.34 -0.39 0.00 0.34 -0.39 0.00 -0.34 0.14 0.00 -0.34 0.14 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.03 0.17 0.00 0.03 0.17 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 -0.14 0.13 0.00 -0.14 0.13 0.00 -0.06 -0.11 0.00 -0.06 -0.11 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.64 0.02 0.00 -0.64 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.21 0.40 0.00 -0.21 -0.40 0.00 -0.02 -0.33 0.00 0.02 0.33 0.00 -0.21 -0.17 0.00 0.21 0.17 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 0.27 -0.21 0.00 -0.27 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 -0.20 0.11 0.00 0.20 -0.11 0.00 0.25 -0.23 0.00 -0.25 0.23 0.00 0.37 -0.08 0.00 -0.37 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 -0.08 0.00 0.43 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 0.22 0.00 0.33 -0.22 0.00 -0.09 0.06 0.00 0.09 -0.06 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.48 -0.32 0.00 -0.48 0.32 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 -0.22 0.00 0.33 -0.22 0.00 0.09 -0.06 0.00 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.32 0.00 -0.48 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.70 0.00 -0.01 -0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.71 0.00 -0.01 -0.70 0.00</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="14">17 17 7 7 6 6 6 6 6 6 6 6 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">34.96885 34.96885 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">195.95950</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1582.86767 3889.77040 5472.63806</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99992 -0.01256 -1.0E-5 0.01256 0.99992 -2.0E-5 1.0E-5 2.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05472 0.02227 0.01583</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.14017 0.46397 0.32978</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">199562.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="36">91.33 158.55 176.75 184.14 247.78 275.52 409.72 440.31 462.54 538.30 561.25 635.87 672.03 753.89 811.15 899.74 973.29 988.62 995.46 1063.46 1308.03 1316.38 1318.79 1531.75 1690.04 1766.28 1806.78 1912.92 1976.80 2105.85 2196.29 2305.35 3139.77 3146.30 4570.06 4572.55</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.076009</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.086589</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.087534</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.038537</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1334.827256</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1334.816675</scalar>
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                        x3="0.829873"
                        y3="2.3683"
                        z3="0.000046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.00499999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,11,12,5,6,8,7,2,1,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,11.1,12.1/rA:14ClClN1N1C3C3C3C3C3C3C2C2HH/rB:;;;;;s1s5;s2s6;s5s8;s6s7;s3s5;s4s6;s9;s10;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
