<?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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117763</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="2.3520"
                        y3="0.1152"
                        z3="1.6947"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.7335"
                        y3="-0.1434"
                        z3="-1.4119"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.8459"
                        y3="2.5935"
                        z3="-0.0119"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-1.8884"
                        y3="-2.5771"
                        z3="0.0038"/>
                  <atom elementType="P"
                        id="a5"
                        x3="1.3049"
                        y3="-0.0012"
                        z3="-0.0119"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.4154"
                        y3="1.3129"
                        z3="-0.2321"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.3629"
                        y3="-1.2989"
                        z3="-0.0212"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.5844"
                        y3="0.0269"
                        z3="0.0475"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9310"
                        y3="1.1389"
                        z3="-0.0641"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9191"
                        y3="-1.1668"
                        z3="0.0070"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C 2 Cl 4 N 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.82726099999996</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/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/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-13224.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=000117763.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">000117763</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">35 35 35 35 31 14 14 14 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">3 3 3 3 1 2 2 2 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 4 5 5 6 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">5 5 9 10 6 7 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">2.0056 2.0053 1.7192 1.7113 1.602 1.6036 1.368 1.2891 1.2946 1.3672</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">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="15">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 6 5 5 9 3 3 6 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 5 5 5 5 5 6 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">2 6 7 6 7 7 9 10 10 6 8 8 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="15">103.076 111.0528 111.0139 110.9628 110.9201 109.6846 115.1674 120.0759 120.1199 114.8277 117.1006 128.0693 118.6074 116.3575 125.034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="14">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">1 2 7 1 2 6 5 5 5 5 10 10 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">5 5 5 5 5 5 6 6 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">6 6 6 7 7 7 9 9 10 10 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="14">9 9 9 10 10 10 3 8 4 8 3 6 4 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="14">-108.2114 137.7671 14.8676 112.9466 -133.0801 -10.1554 169.1581 -11.4224 -179.6957 -0.0843 179.6517 0.2435 -174.0085 6.3722</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>
                  </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">49</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">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 3240 NPrTT= 14740 LenC2= 2722 LenP2D= 8368.</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= 3.88D-03 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 9 out of a maximum of 49</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="24">0.00776 0.02379 0.02591 0.02897 0.06691 0.10835 0.11355 0.14635 0.17302 0.20025 0.22122 0.24831 0.25060 0.25166 0.25500 0.30760 0.32401 0.34468 0.41817 0.48816 0.50729 0.53585 0.65093 0.70989</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.66023999D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00080401 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000155 0.00000145</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="39">4.17116 4.16816 3.40904 3.40936 3.27266 3.27284 2.57225 2.57346 2.56068 2.55998 1.74723 1.93257 1.93448 1.93388 1.93314 1.97057 1.95508 1.95438 2.08687 1.97652 2.00715 2.29951 1.97571 2.00752 2.29996 -2.17937 2.18128 0.00133 2.17793 -2.18208 -0.00173 -3.14049 -0.00009 -3.13965 0.00108 3.13953 -0.00086 3.14095 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="39">-0.00002 0.00017 0.00003 0.00000 0.00005 0.00006 -0.00005 -0.00032 0.00000 0.00010 -0.00005 0.00011 -0.00002 0.00000 0.00006 -0.00008 0.00000 0.00008 -0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00003 0.00003 -0.00004 0.00004 0.00005 -0.00002 0.00006 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="39">-0.00024 0.00029 0.00032 0.00023 -0.00007 -0.00014 0.00006 0.00016 0.00015 0.00009 0.00032 -0.00012 -0.00017 0.00010 -0.00031 0.00019 -0.00014 -0.00017 -0.00031 0.00003 -0.00022 0.00021 -0.00021 -0.00001 0.00022 -0.00043 -0.00079 -0.00060 0.00034 0.00046 0.00048 -0.00022 0.00052 -0.00045 -0.00024 0.00052 -0.00022 0.00026 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="39">-0.00040 0.00056 0.00001 -0.00007 0.00008 0.00008 -0.00020 -0.00053 0.00002 0.00017 -0.00033 0.00049 0.00004 -0.00001 0.00018 -0.00034 0.00014 0.00036 -0.00009 -0.00005 0.00000 0.00005 0.00034 -0.00022 -0.00012 -0.00069 -0.00055 -0.00052 0.00069 0.00041 0.00028 -0.00052 0.00032 -0.00132 0.00028 0.00107 0.00021 0.00103 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="39">-0.00064 0.00086 0.00033 0.00016 0.00000 -0.00006 -0.00014 -0.00037 0.00017 0.00027 -0.00002 0.00036 -0.00013 0.00009 -0.00014 -0.00015 -0.00001 0.00019 -0.00040 -0.00003 -0.00022 0.00026 0.00013 -0.00024 0.00011 -0.00112 -0.00134 -0.00112 0.00103 0.00086 0.00076 -0.00074 0.00083 -0.00176 0.00005 0.00159 -0.00001 0.00129 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="39">4.17053 4.16901 3.40937 3.40953 3.27266 3.27278 2.57211 2.57309 2.56085 2.56025 1.74721 1.93293 1.93435 1.93397 1.93300 1.97042 1.95508 1.95457 2.08648 1.97649 2.00693 2.29977 1.97584 2.00729 2.30006 -2.18049 2.17993 0.00021 2.17896 -2.18122 -0.00097 -3.14123 0.00075 -3.14141 0.00112 3.14112 -0.00086 -3.14095 -0.00031</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">0.000319 0.000072 0.002593 0.000804</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">-4.667697e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 4 5 5 6 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">5 5 9 10 6 7 9 10 9 10</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">2.2073 2.2057 1.804 1.8042 1.7318 1.7319 1.3612 1.3618 1.3551 1.3547</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 1 2 2 6 5 5 9 3 3 6 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 5 5 5 5 5 6 7 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="15">2 6 7 6 7 7 9 10 10 6 8 8 7 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="15">100.1089 110.728 110.8375 110.8033 110.7606 112.9053 112.018 111.9776 119.569 113.2465 115.0013 131.7522 113.1996 115.0226 131.7778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 2 7 1 2 6 5 5 5 5 10 10 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">5 5 5 5 5 5 6 6 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">6 6 6 7 7 7 9 9 10 10 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="13">9 9 9 10 10 10 3 8 4 8 3 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="13">-124.8689 124.9779 0.076 124.7863 -125.0242 -0.0991 -179.9368 -0.0049 -179.8884 0.0616 179.8818 -0.049 -180.0371</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-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 =    0.0001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.3520"
                                 y3="0.1152"
                                 z3="1.6947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.7335"
                                 y3="-0.1434"
                                 z3="-1.4119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.8459"
                                 y3="2.5935"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-1.8884"
                                 y3="-2.5771"
                                 z3="0.0038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="1.3049"
                                 y3="-0.0012"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.4154"
                                 y3="1.3129"
                                 z3="-0.2321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.3629"
                                 y3="-1.2989"
                                 z3="-0.0212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.5844"
                                 y3="0.0269"
                                 z3="0.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9310"
                                 y3="1.1389"
                                 z3="-0.0641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9191"
                                 y3="-1.1668"
                                 z3="0.0070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C 2 Cl 4 N 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.82726099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 3.140602 0.000000 5.164961 5.515571 0.000000 5.299869 5.411937 5.170798 0.000000 2.005605 2.005273 4.081667 4.102764 0.000000 2.982862 2.980994 2.608046 4.527167 1.602048 0.000000 2.983372 2.981438 4.475451 2.588971 1.603582 2.620827 0.000000 4.268057 4.561043 2.580571 2.622049 2.890047 2.393987 2.356787 0.000000 3.862568 4.109674 1.719194 3.837953 2.510339 1.367952 2.760233 1.294577 0.000000 3.897685 4.049952 3.872876 1.711286 2.511007 2.826123 1.289096 1.367181 2.306827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7027343 0.5212311 0.3750907</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-14.05253 -14.04731 -14.04636 -10.08108 -10.07291 -9.25342 -9.25037 -9.22860 -9.21978 -7.07909 -7.07550 -7.06487 -7.06467 -7.06209 -7.06187 -7.05426 -7.04545 -7.04132 -7.03878 -7.03245 -7.03006 -6.54405 -4.75984 -4.75935 -4.75806 -1.02338 -0.92782 -0.92303 -0.85130 -0.83426 -0.82893 -0.81936 -0.66591 -0.64497 -0.57832 -0.52226 -0.50085 -0.47043 -0.44978 -0.44247 -0.40060 -0.37298 -0.35818 -0.35540 -0.34538 -0.33641 -0.31422 -0.31027 -0.30324 -0.29615 -0.28319 -0.26494 -0.25857</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.13283 -0.12674 -0.08145 -0.02364 -0.01660 0.01588 0.03662 0.04714 0.15194 0.19037 0.20024 0.21940 0.22389 0.29952 0.31038 0.32999 0.36362 0.36980 0.38592 0.38805 0.41576 0.45435 0.45623 0.50108 0.50999 0.52147 0.54044 0.55839 0.56733 0.58480 0.59357 0.63130 0.64522 0.64828 0.65789 0.66635 0.67084 0.68370 0.68691 0.69413 0.70480 0.70926 0.76906 0.77152 0.80190 0.81123 0.82128 0.99533 1.09654 1.26594 1.27958 1.31789 4.46527 4.56915 4.63752 5.78881 5.79569 5.80812 5.81287 5.83055 5.83760 5.84543 5.85228 5.86243 5.86330 5.87361 5.89009 6.22996 8.57526 8.57952 8.74200 8.88085 22.32206 22.36380 31.43356 31.44437 31.47355 166.58264 217.44067 217.44862 217.64013 217.80433</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|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-100.77151 -100.76817 -100.74775 -100.73892 -76.56137 -14.05253 -14.04731 -14.04636 -10.08108 -10.07291 -9.25342 -9.25037 -9.22860 -9.21978 -7.07909 -7.07550 -7.06487 -7.06467 -7.06209 -7.06187 -7.05426 -7.04545 -7.04132 -7.03878 -7.03245 -7.03006 -6.54405 -4.75984 -4.75935 -4.75806 -1.02338 -0.92782 -0.92303 -0.85130 -0.83426 -0.82893 -0.81936 -0.66591 -0.64497 -0.57832 -0.52226 -0.50085 -0.47043 -0.44978 -0.44247 -0.40060 -0.37298 -0.35818 -0.35540 -0.34538 -0.33641 -0.31422 -0.31027 -0.30324 -0.29615 -0.28319 -0.26494 -0.25857 -0.13283 -0.12674 -0.08145 -0.02364 -0.01660 0.01588 0.03662 0.04714 0.15194 0.19037 0.20024 0.21940 0.22389 0.29952 0.31038 0.32999 0.36362 0.36980 0.38592 0.38805 0.41576 0.45435 0.45623 0.50108 0.50999 0.52147 0.54044 0.55839 0.56733 0.58480 0.59357 0.63130 0.64522 0.64828 0.65789 0.66635 0.67084 0.68370 0.68691 0.69413 0.70480 0.70926 0.76906 0.77152 0.80190 0.81123 0.82128 0.99533 1.09654 1.26594 1.27958 1.31789 4.46527 4.56915 4.63752 5.78881 5.79569 5.80812 5.81287 5.83055 5.83760 5.84543 5.85228 5.86243 5.86330 5.87361 5.89009 6.22996 8.57526 8.57952 8.74200 8.88085 22.32206 22.36380 31.43356 31.44437 31.47355 166.58264 217.44067 217.44862 217.64013 217.80433</array>
                     <matrix cols="140"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="140">0.00000 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.11683 0.00000 0.00000 0.00000 -0.00157 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00320 0.01030 0.00708 0.01498 0.02605 -0.00037 0.00247 -0.01093 0.00380 -0.00174 -0.00947 -0.00852 -0.00397 0.00247 0.00404 -0.00003 0.00014 0.00020 -0.00014 -0.00005 -0.00025 -0.00011 0.00020 -0.00011 0.00005 0.00104 -0.00016 -0.00034 -0.00492 -0.00413 -0.00493 0.00004 0.00075 -0.00437 0.00116 0.00002 0.00359 0.00038 -0.00037 -0.00332 -0.00259 -0.00200 -0.00097 0.00269 0.00675 -0.00659 -0.00766 -0.00067 0.00055 0.00056 -0.00084 -0.00285 -0.01115 -0.00739 -0.00395 -0.01077 -0.00584 0.00045 -0.00192 -0.00141 0.00099 0.00729 0.00078 -0.00143 0.00363 0.00250 0.00227 0.00261 0.00030 0.00148 -0.00092 0.00140 0.01090 -0.00108 0.01962 0.00465 -0.00007 -0.00211 -0.00165 0.00154 0.00368 0.00356 0.00025 0.00028 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                        <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>
                     </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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74389 1.22394 0.97485 1.01127 1.09649 0.91729 1.79792 1.80163 1.78846 0.22685 0.22663 0.22769 0.87098 0.91761 0.74978 0.83853 0.91129 0.65719 0.74389 1.22393 0.97491 1.01114 1.09950 0.91426 1.79326 1.80202 1.79253 0.22708 0.22657 0.22742 0.81317 0.92293 0.80129 0.75843 0.91620 0.72679 0.74386 1.22398 0.97500 1.00924 1.10409 0.89507 1.79829 1.78891 1.80082 0.22690 0.22759 0.22728 0.87539 0.75631 0.90052 0.81069 0.61756 0.91875 0.74386 1.22398 0.97506 1.00905 1.10602 0.89190 1.79768 1.78962 1.80070 0.22685 0.22747 0.22720 0.86866 0.76620 0.89989 0.79258 0.62533 0.91160 0.74219 1.22739 0.95232 1.02735 1.00929 0.50830 1.83435 1.83349 1.83134 0.16126 0.16472 0.16181 0.64660 0.60847 0.62319 0.29891 0.39836 0.42726 1.15965 0.83041 0.86730 0.82473 0.92362 1.08347 0.97546 0.01714 0.25402 0.32687 1.15943 0.83061 0.85709 0.75812 0.96692 1.12072 0.96595 -0.01997 0.25815 0.31438 1.15953 0.83053 0.87544 0.65970 1.17215 0.90761 0.92945 0.24438 -0.19624 0.28953 1.17435 0.81433 0.78460 0.42514 0.87570 0.90071 0.80148 0.18274 0.06691 0.20679 1.17434 0.81435 0.78435 0.43008 0.88969 0.89275 0.79714 0.16944 0.07539 0.19546</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4206 -0.5115 0.1220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5148</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.4183 -96.8077 -89.3517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2218 0.2596 0.7375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2258 -3.6151 3.8409 0.2218 0.2596 0.7375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.7291 -2.2297 -5.1470 -31.5537 -1.2185 -3.9757 -18.0913 -0.6403 0.0237 0.7458</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1878.2848 -1289.8611 -444.9735 3.2950 -8.1790 3.1476 -3.9330 -1.9825 -5.4799 -507.3274 -376.0551 -292.3798 -0.9986 -0.1518 0.3264</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="2.674041"
                                 y3="0.043274"
                                 z3="1.800073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.809844"
                                 y3="-0.074248"
                                 z3="-1.578387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.971495"
                                 y3="2.6626"
                                 z3="-0.171394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.009985"
                                 y3="-2.639493"
                                 z3="0.011923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="1.326461"
                                 y3="-0.008055"
                                 z3="0.052647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.38052"
                                 y3="1.439967"
                                 z3="-0.034645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.35987"
                                 y3="-1.445113"
                                 z3="0.062075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.643998"
                                 y3="0.009626"
                                 z3="-0.065109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.954073"
                                 y3="1.17582"
                                 z3="-0.078114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.971287"
                                 y3="-1.164377"
                                 z3="0.000831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 Cl 4 N 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.82726099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 3.383231 0.000000 5.685820 5.686050 0.000000 5.686371 5.686855 5.305401 0.000000 2.207284 2.205693 4.249600 4.249470 0.000000 3.252258 3.252322 2.654337 4.728496 1.731817 0.000000 3.254431 3.251578 4.728961 2.654293 1.731913 2.886774 0.000000 4.703775 4.704653 2.675223 2.675390 2.972845 2.479007 2.479502 0.000000 4.239511 4.240349 1.803985 3.959756 2.572837 1.361176 2.935198 1.355055 0.000000 4.240768 4.240196 3.959271 1.804158 2.572822 2.934492 1.361816 1.354685 2.341591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6450147 0.4557515 0.3386930</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= 130 130 130 130 130 MxSgAt= 10 MxSgA2= 10.</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 3240 NPrTT= 14740 LenC2= 2678 LenP2D= 8120.</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= 6.03D-03 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= 128 128 128 128 128 MxSgAt= 10 MxSgA2= 10.</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">-2420.78136415899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2420.32417831380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.457185845196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2420.96106406899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.636885755195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.05097558305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089911514057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.09893746984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047961886793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.11960411853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020666648691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12151748898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001913370450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12178640165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268912667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12179462412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008222472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12179642091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001796789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208676332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000290342408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208677290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208676014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208715605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208722280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208722469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208722477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208722476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12208722478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-2421.12208722</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.415564156587e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.793033277259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.930673343669e+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=50194255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79330 IEndB=       79330 NGot=  2818572288 MDV=  2769779574</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779574 LenY=  2769759533</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">5.58900944e-01 -2.01231934e-01 4.80125778e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="10">17 17 17 17 15 7 7 7 6 6</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037880864 0.002142695 0.061788541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045830644 -0.005617299 -0.046343920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020825424 0.033942791 0.000066458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023680660 -0.031987775 -0.000646652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003173281 0.004692752 -0.011003015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031890633 0.059645295 -0.004793234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017942541 -0.070432707 0.001951298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040810328 -0.042906733 0.004628911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042246155 0.015674198 -0.007673174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023519877 0.034846782 0.002024788</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070432707</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031692981</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17406839807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412106923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052671163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17411492188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006147349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412297760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008055717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412299952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412311298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412312101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412312119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412312123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412312127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-2421.17412312</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.414041665400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.679684490251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.875129599799e+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=50194255.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79330 IEndB=       79330 NGot=  2818572288 MDV=  2769779574</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779574 LenY=  2769759533</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"/>
                  </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 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT432.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T18:52:24.000+02:00</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   P  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  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   N  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   N  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>
                        </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   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74392 1.22390 0.97526 1.01161 1.10340 0.91988 1.79502 1.80224 1.78807 0.22818 0.22739 0.22897 0.82005 0.91637 0.72766 0.84845 0.95970 0.72241 0.74392 1.22390 0.97526 1.01160 1.10345 0.91988 1.79330 1.80224 1.78980 0.22834 0.22738 0.22879 0.79743 0.91638 0.75062 0.82046 0.95932 0.74986 0.74388 1.22395 0.97534 1.00953 1.10603 0.90573 1.79650 1.78874 1.80128 0.22742 0.22799 0.22751 0.84779 0.74910 0.90327 0.80609 0.65487 0.93484 0.74388 1.22395 0.97534 1.00953 1.10604 0.90575 1.79618 1.78899 1.80134 0.22745 0.22797 0.22750 0.84363 0.75236 0.90410 0.80029 0.65961 0.93605 0.74237 1.22711 0.95636 1.02500 1.02361 0.60579 1.82976 1.82985 1.82833 0.16430 0.16550 0.16502 0.56449 0.56606 0.54199 0.33610 0.29499 0.46959 1.16005 0.83002 0.89967 0.87044 0.91148 0.99707 0.94020 0.04957 0.26714 0.33311 1.16005 0.83001 0.89983 0.87092 0.90825 0.99895 0.94081 0.04679 0.26961 0.33382 1.15968 0.83040 0.88443 0.69405 1.14249 0.88912 0.92400 0.24145 -0.19624 0.29577 1.17450 0.81434 0.78411 0.44346 0.85533 0.86733 0.78209 0.14989 0.08617 0.21105 1.17450 0.81434 0.78411 0.44358 0.85455 0.86785 0.78216 0.14742 0.08823 0.21160</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl Cl P N N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.042491 -0.041937 0.070154 0.070039 0.663763 -0.258733 -0.259044 0.134849 -0.168268 -0.168332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.65071756e-01 -1.60478296e-03 1.23510797e-02</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">0.9279 -0.0041 0.0314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9285</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2451 -97.9006 -90.4226</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0287 -0.2051 0.2506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.7223 -3.3779 4.1002 -0.0287 -0.2051 0.2506</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.3405 0.5971 -2.3144 -33.6979 -0.1386 -0.6110 -18.8328 0.1518 -1.3545 0.5069</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2132.2107 -1374.3729 -511.3051 1.9876 -34.7069 1.0594 14.4657 -30.5020 15.5608 -558.2894 -423.7290 -319.1348 4.7216 -9.5962 0.3350</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">-2421.1741231</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.087E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.258E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.5370303,-2.5113601,3.0483904,-0.0213078,-0.1524794,0.1862849</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C2Cl4N3P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3650718 -0.0016048 0.0123511</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="2.67404103"
                        y3="0.043274"
                        z3="1.80007322">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011090 -0.000031548 -0.000036825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000127064 0.000011002 -0.000107865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025272 0.000023066 0.000023946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016355 0.000010326 -0.000035561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001276 0.000029875 0.000163305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000114881 0.000011611 -0.000007737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000376466 0.000088510 -0.000014261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000106977 0.000081543 -0.000019539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000100524 -0.000032740 -0.000085447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000402549 -0.000191645 0.000119983</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.80984417"
                        y3="-0.07424769"
                        z3="-1.57838734"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.97149468"
                        y3="2.66259958"
                        z3="-0.1713942"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.00998454"
                        y3="-2.63949339"
                        z3="0.01192332"/>
                  <atom elementType="P"
                        id="a5"
                        x3="1.32646112"
                        y3="-0.00805484"
                        z3="0.05264745"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.38052021"
                        y3="1.43996652"
                        z3="-0.03464506"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.35987025"
                        y3="-1.44511297"
                        z3="0.06207465"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.64399792"
                        y3="0.009626"
                        z3="-0.06510875"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95407272"
                        y3="1.17581963"
                        z3="-0.0781142"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97128691"
                        y3="-1.16437684"
                        z3="0.0008309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.82726099999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117763</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">24</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2Cl4N3P)]</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="2.67404"
                        y3="0.04327"
                        z3="1.80007"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.80984"
                        y3="-0.07425"
                        z3="-1.57839"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.9715"
                        y3="2.6626"
                        z3="-0.17139"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.00998"
                        y3="-2.63949"
                        z3="0.01192"/>
                  <atom elementType="P"
                        id="a5"
                        x3="1.32646"
                        y3="-0.00806"
                        z3="0.05265"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.38052"
                        y3="1.43997"
                        z3="-0.03465"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.35987"
                        y3="-1.44511"
                        z3="0.06208"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.6440"
                        y3="0.00963"
                        z3="-0.06511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95407"
                        y3="1.17582"
                        z3="-0.07811"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.97129"
                        y3="-1.16438"
                        z3="0.00083"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C 2 Cl 4 N 3 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.82726099999996</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/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/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-14124.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=000117763-Freq.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 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">000117763</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">35 35 35 35 31 14 14 14 12 12</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">3 3 3 3 1 2 2 2 0 0</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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">0.000398 0.000129 0.004468 0.001250</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.388463e-07</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">969.3390886173</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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="2.674041"
                                 y3="0.043274"
                                 z3="1.800073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.809844"
                                 y3="-0.074248"
                                 z3="-1.578387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.971495"
                                 y3="2.6626"
                                 z3="-0.171394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.009985"
                                 y3="-2.639493"
                                 z3="0.011923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="1.326461"
                                 y3="-0.008055"
                                 z3="0.052647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.38052"
                                 y3="1.439967"
                                 z3="-0.034645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.35987"
                                 y3="-1.445113"
                                 z3="0.062075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.643998"
                                 y3="0.009626"
                                 z3="-0.065109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.954073"
                                 y3="1.17582"
                                 z3="-0.078114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.971287"
                                 y3="-1.164377"
                                 z3="0.000831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 Cl 4 N 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.82726099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 3.383230 0.000000 5.685821 5.686050 0.000000 5.686371 5.686855 5.305401 0.000000 2.207284 2.205692 4.249601 4.249470 0.000000 3.252258 3.252322 2.654337 4.728496 1.731818 0.000000 3.254431 3.251578 4.728961 2.654293 1.731913 2.886775 0.000000 4.703775 4.704652 2.675224 2.675390 2.972845 2.479007 2.479502 0.000000 4.239512 4.240349 1.803985 3.959756 2.572838 1.361177 2.935198 1.355055 0.000000 4.240767 4.240196 3.959271 1.804157 2.572822 2.934493 1.361816 1.354685 2.341591 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2Cl4N3P</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="2.506028"
                                 y3="-0.000168"
                                 z3="1.692249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.506845"
                                 y3="-0.000557"
                                 z3="-1.690981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.229218"
                                 y3="2.653291"
                                 z3="-0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.2311"
                                 y3="-2.652109"
                                 z3="0.000609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="1.08974"
                                 y3="-0.000691"
                                 z3="-0.000746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.133092"
                                 y3="1.442921"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.132241"
                                 y3="-1.443852"
                                 z3="-0.002516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.883104"
                                 y3="0.000552"
                                 z3="0.000795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.200694"
                                 y3="1.171232"
                                 z3="0.000655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.201829"
                                 y3="-1.170359"
                                 z3="-0.000842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 2 Cl 4 N 3 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.82726099999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6450147 0.4557515 0.3386930</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= 3240 NPrTT= 14740 LenC2= 2678 LenP2D= 8120.</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= 6.03D-03 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= 128 128 128 128 128 MxSgAt= 10 MxSgA2= 10.</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">-2420.84967958464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2420.33356737144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.516112213202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2420.92341246759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589845096154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.12268594160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199273474005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.16375872589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041072784287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17019821976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006439493879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17334163620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003143416441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17381959544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000477959235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17383638883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016793389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17383923557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002846742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17384154121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002305635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412139607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000279854862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412157082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412133309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000237723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412165829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412165928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412165978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412165984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2421.17412165987</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">-2421.17412165990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2421.17412166</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.414041648608e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.679684448030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.875129589145e+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=50194475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79550 IEndB=       79550 NGot=  2818572288 MDV=  2769779354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779354 LenY=  2769759313</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=    10.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     11 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=1111111111</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= 2818572044 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=50118411.</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 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 0 Test12= 1.44D-14 3.03D-09 XBig12= 3.98D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 30 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 1 Test12= 1.44D-14 3.03D-09 XBig12= 1.78D+02 4.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 2 Test12= 1.44D-14 3.03D-09 XBig12= 1.87D+00 4.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 3 Test12= 1.44D-14 3.03D-09 XBig12= 5.40D-03 1.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 1.44D-14 3.03D-09 XBig12= 9.10D-06 5.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.44D-14 3.03D-09 XBig12= 8.92D-09 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 1.44D-14 3.03D-09 XBig12= 2.39D-12 3.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.44D-14 3.03D-09 XBig12= 2.20D-15 9.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 174 with 33 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 116.67 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">149.337 0.018 121.675 0.023 -0.004 78.988</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">320.454 0.092 287.262 0.160 0.002 181.689</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">PT197.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T18:53:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-100.76499 -100.76471 -100.74726 -100.74724 -76.56355 -14.08415 -14.08412 -14.07032 -10.09024 -10.09021 -9.24291 -9.24262 -9.22604 -9.22599 -7.06958 -7.06928 -7.05476 -7.05465 -7.05447 -7.05436 -7.05232 -7.05229 -7.03855 -7.03852 -7.03675 -7.03672 -6.53582 -4.75224 -4.75183 -4.75118 -0.99777 -0.91318 -0.88961 -0.82372 -0.80885 -0.80676 -0.79846 -0.66014 -0.64774 -0.55821 -0.50821 -0.47687 -0.45103 -0.43720 -0.42891 -0.39183 -0.38368 -0.34275 -0.33891 -0.32982 -0.32419 -0.31467 -0.30789 -0.30788 -0.30025 -0.29096 -0.28641 -0.27469</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="82">-0.19980 -0.14224 -0.13036 -0.06704 -0.06378 -0.03736 -0.02254 0.01042 0.12206 0.14174 0.20239 0.21477 0.23136 0.30652 0.30846 0.32281 0.33107 0.36051 0.36105 0.38965 0.39320 0.44258 0.44497 0.45497 0.49935 0.50315 0.54265 0.55842 0.56619 0.57580 0.58334 0.62494 0.62672 0.63975 0.64697 0.66021 0.66060 0.66864 0.67740 0.68879 0.69427 0.69799 0.75738 0.76562 0.76703 0.79883 0.80840 0.95747 1.08097 1.26593 1.28343 1.29850 4.49326 4.57683 4.60845 5.78563 5.80988 5.81995 5.82004 5.82466 5.83928 5.84030 5.85010 5.85456 5.85814 5.86875 5.87106 6.16805 8.51091 8.52671 8.67760 8.82752 22.29000 22.34144 31.39436 31.41493 31.44172 166.53338 217.36620 217.39087 217.56314 217.73609</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="10">1 2 3 4 5 6 7 8 9 10</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl Cl P N N N C C</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="10">-0.042494 -0.041917 0.070145 0.070038 0.663730 -0.258730 -0.259033 0.134841 -0.168251 -0.168330</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl Cl P N N N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.042494 -0.041917 0.070145 0.070038 0.663730 -0.258730 -0.259033 0.134841 -0.168251 -0.168330</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.65277263e-01 4.82742596e-04 -2.31316665e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49337123e+02 1.79769410e-02 1.21675367e+02 2.30346583e-02 -4.35100352e-03 7.89875058e+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">-4.2638 -3.9171 -3.3003 -0.0043 -0.0043 -0.0041 53.6101 69.4878 132.8368</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="24">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="24">53.6099 69.4877 132.8367 137.6327 142.3632 165.1613 194.2330 243.6485 279.0245 335.5317 370.8278 401.4604 469.1387 495.7660 595.8068 660.2048 684.3432 695.3969 755.5295 851.5275 1111.9285 1162.6447 1335.0210 1365.4653</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="24">33.1763 26.1864 27.3284 32.7720 15.3328 15.0441 28.7113 19.3183 27.9010 25.8873 20.9572 16.1216 27.6194 21.2416 12.3088 15.7790 16.5579 12.7806 14.6467 14.5961 12.3086 12.8602 13.1919 12.6215</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="24">0.0562 0.0745 0.2841 0.3658 0.1831 0.2418 0.6382 0.6757 1.2798 1.7171 1.6980 1.5309 3.5815 3.0760 2.5744 4.0522 4.5688 3.6414 4.9260 6.2357 8.9663 10.2422 13.8527 13.8651</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="24">0.0000 1.4296 0.7400 1.8339 0.1414 0.0000 0.6550 0.0589 0.7933 7.8696 3.8202 0.9780 130.8535 167.8670 0.0006 70.6008 69.9398 7.1506 120.0626 15.0351 195.4547 113.6301 534.7156 624.2963</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="10">17 17 17 17 15 7 7 7 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="720">0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.00 0.40 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.41 0.00 0.05 0.41 0.00 0.05 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.34 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.40 0.00 0.00 0.40 0.00 0.34 -0.03 0.00 -0.34 -0.03 0.00 0.00 -0.34 0.00 0.09 -0.34 0.00 -0.09 -0.34 0.00 0.00 -0.12 0.00 0.10 -0.16 0.00 -0.10 -0.16 0.00 -0.45 0.00 0.39 -0.45 0.00 -0.39 0.29 0.09 0.00 0.29 -0.09 0.00 0.07 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.14 0.01 0.00 0.15 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.16 0.00 0.00 -0.82 0.00 0.00 -0.30 0.00 0.00 -0.30 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.65 0.00 0.00 -0.65 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.21 -0.01 0.00 -0.25 -0.01 0.00 0.25 0.32 0.42 0.00 0.32 -0.42 0.00 -0.21 0.00 0.00 -0.21 -0.08 0.00 -0.21 0.08 0.00 -0.30 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.29 0.00 0.21 -0.28 0.00 0.21 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.56 0.00 0.00 -0.56 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 -0.22 0.29 0.00 0.43 0.29 0.00 -0.44 -0.10 0.22 0.00 -0.10 -0.22 0.00 0.07 0.00 0.00 -0.20 -0.12 0.00 -0.20 0.12 0.00 -0.33 0.00 0.00 -0.23 -0.02 0.00 -0.23 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 -0.35 0.19 0.00 0.35 0.19 0.00 0.00 -0.56 0.00 0.13 -0.27 0.00 -0.14 -0.27 0.00 0.00 0.23 0.00 0.11 0.23 0.00 -0.11 0.23 0.00 0.03 0.00 0.03 0.03 0.00 -0.03 0.23 -0.34 0.00 0.23 0.34 0.00 -0.05 0.00 0.00 -0.19 -0.32 0.00 -0.19 0.32 0.00 -0.50 0.00 0.00 -0.18 -0.18 0.00 -0.18 0.18 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 -0.02 0.25 0.00 0.02 0.25 0.00 0.00 0.07 0.00 -0.36 -0.27 0.00 0.36 -0.27 0.00 0.00 -0.34 0.00 -0.34 -0.23 0.00 0.34 -0.24 0.00 -0.17 0.00 -0.24 0.16 0.00 -0.23 0.00 0.00 0.03 0.00 0.00 0.03 0.01 0.00 0.78 0.00 -0.01 -0.26 0.00 0.01 -0.26 0.00 0.00 0.15 0.00 0.00 -0.19 0.00 0.00 -0.19 -0.12 0.00 -0.11 -0.12 0.00 0.11 -0.13 0.10 0.00 -0.13 -0.10 0.00 0.55 0.00 -0.01 0.08 -0.50 0.00 0.08 0.50 0.00 -0.22 0.00 0.00 0.05 -0.11 0.00 0.05 0.11 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 0.00 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.67 0.00 0.00 0.67 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 0.33 0.00 0.04 -0.55 0.00 -0.04 -0.55 0.00 0.00 0.36 0.00 -0.02 0.27 0.00 0.02 0.27 0.00 -0.04 0.00 -0.03 -0.04 0.00 0.03 0.03 -0.03 0.00 0.04 0.03 0.00 0.38 0.00 0.00 -0.09 0.55 0.00 -0.09 -0.55 0.00 -0.45 0.00 0.00 -0.12 -0.05 0.00 -0.12 0.05 0.00 0.02 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.48 0.00 0.00 -0.58 0.00 0.00 -0.58 0.00 0.01 0.00 0.00 0.01 0.00 -0.09 0.11 0.00 0.09 0.11 0.00 0.00 0.23 0.00 0.38 -0.10 0.00 -0.39 -0.10 0.00 0.00 -0.16 0.00 0.32 -0.43 0.00 -0.32 -0.43 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.03 0.00 0.05 0.03 0.00 0.21 0.00 0.00 -0.42 -0.02 0.00 -0.42 0.02 0.00 0.67 0.00 0.00 -0.27 0.01 0.00 -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 0.04 0.00 0.06 0.00 0.00 0.16 -0.06 0.00 0.17 0.06 0.00 -0.07 0.00 0.00 -0.28 0.62 0.00 -0.30 -0.62 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.44 -0.02 0.00 0.44 -0.02 0.00 0.00 0.19 0.00 0.53 -0.10 0.00 -0.53 -0.08 0.00 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 -0.05 0.00 0.00 0.05 0.00 0.01 0.05 0.00 0.00 0.75 0.00 -0.24 -0.40 0.00 0.23 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.37 0.02 0.00 0.37 -0.02 0.00 0.16 -0.01 0.00 -0.49 -0.32 0.00 -0.49 0.33 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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="10">17 17 17 17 15 7 7 7 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="10">34.96885 34.96885 34.96885 34.96885 30.97376 14.00307 14.00307 14.00307 12.00000 12.00000</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">236.85840</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2797.98465 3959.92400 5328.54563</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.0 0.0 0.0 1.0 1.0E-5 0.0 -1.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03096 0.02187 0.01625</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.64501 0.45575 0.33869</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">76014.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="24">77.13 99.98 191.12 198.02 204.83 237.63 279.46 350.56 401.45 482.75 533.54 577.61 674.99 713.30 857.23 949.89 984.62 1000.52 1087.04 1225.16 1599.82 1672.78 1920.80 1964.60</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.028952</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.039776</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.040720</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">-0.010015</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-2421.145169</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-2421.134346</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-2421.133402</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-2421.184137</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">24.960</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">35.747</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">106.781</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.288</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.446</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">23.182</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">29.786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">32.047</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.168</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.921</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.916</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.837</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.772</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.490</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.187</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.773</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.776</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.540</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.233</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.743</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.532</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.076</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.957</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.826</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.319</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.740</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.259</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.669</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.041</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.457</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.404298e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">4.606701</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">10.607322</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.839085e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.923806</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.271089</scalar>
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                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.102588e-09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-9.988904</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-23.000301</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.385467e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.585987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.349284</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.296825e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.472501</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.087974</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.153360e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.185713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.427621</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.147831e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.169767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.390903</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.142737e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.154537</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.355835</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.122208e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.087099</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.200553</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.012336</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.028405</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.803423e+00</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.218874</scalar>
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0.00232151 0.06372460 -0.23156637 0.00808141 -0.01814776 -0.11786734 0.00332353 -0.04893324 0.47566993 -0.00431801 -0.00189770 -0.00267442 0.00479667 0.00245072 -0.00263930 -0.00022850 0.00000135 0.00539085 0.00068939 0.00005865 -0.02853888 -0.00055049 -0.00272177 0.00252149 -0.00328862 0.00028170 -0.00212993 -0.01050897 0.00137033 -0.05089475 -0.00362137 0.00898669 -0.06590515 0.00200119 0.00464028 0.00015712 0.01502870 -0.01317025 0.14471297</array>
                  <array dataType="xsd:double" dictRef="cc:forces" size="30">0.00000734 0.00003087 0.00005298 -0.00015240 -0.00000957 0.00012593 0.00002892 -0.00003967 -0.00003562 0.00002090 -0.00001222 0.00004031 -0.00000051 0.00000648 -0.00016785 0.00011010 -0.00004930 -0.00000954 0.00036843 -0.00008936 0.00001013 0.00011073 -0.00008102 0.00001982 -0.00009518 0.00004935 0.00011507 -0.00039833 0.00019444 -0.00015122</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.674041"
                        y3="0.043274"
                        z3="1.800073">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007342 -0.000030870 -0.000052976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000152398 0.000009573 -0.000125929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028917 0.000039673 0.000035618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020897 0.000012216 -0.000040311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000506 -0.000006477 0.000167852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000110100 0.000049300 0.000009544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000368434 0.000089361 -0.000010131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000110728 0.000081015 -0.000019817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000095181 -0.000049347 -0.000115066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000398333 -0.000194443 0.000151216</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.809844"
                        y3="-0.074248"
                        z3="-1.578387"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.971495"
                        y3="2.6626"
                        z3="-0.171394"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.009985"
                        y3="-2.639493"
                        z3="0.011923"/>
                  <atom elementType="P"
                        id="a5"
                        x3="1.326461"
                        y3="-0.008055"
                        z3="0.052647"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.38052"
                        y3="1.439967"
                        z3="-0.034645"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.35987"
                        y3="-1.445113"
                        z3="0.062075"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.643998"
                        y3="0.009626"
                        z3="-0.065109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.954073"
                        y3="1.17582"
                        z3="-0.078114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.971287"
                        y3="-1.164377"
                        z3="0.000831"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.82726099999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2Cl4N3P/c3-1-7-2(4)9-10(5,6)8-1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,3,4,1,2,8,6,7,5/E:(1,2)(3,4)(5,6)(8,9)/CRV:1.3,2.3,7.2,8.2,9.2,10.4/rA:10ClClClClP4N2N2N2C3C3/rB:;;;s1s2;s5;s5;;s3s6s8;s4s7s8;/rC:;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
