<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117690</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.7837"
                        y3="1.5906"
                        z3="0.0971"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.7831"
                        y3="-1.5918"
                        z3="0.0962"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.8708"
                        y3="-0.0002"
                        z3="-0.9110"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.7778"
                        y3="-0.0001"
                        z3="-0.0009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4570"
                        y3="1.3626"
                        z3="-0.1996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.6653"
                        y3="-1.1127"
                        z3="-0.5770"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5376"
                        y3="-0.2484"
                        z3="1.4952"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.5563"
                        y3="1.6178"
                        z3="-1.2615"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.4686"
                        y3="1.3520"
                        z3="0.2242"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.9246"
                        y3="2.1826"
                        z3="0.2931"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.2148"
                        y3="-2.1049"
                        z3="-0.4583"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8559"
                        y3="-0.9639"
                        z3="-1.6467"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.6378"
                        y3="-1.1356"
                        z3="-0.0715"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.1953"
                        y3="0.4204"
                        z3="1.9549"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4753"
                        y3="-0.0840"
                        z3="2.0434"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2587"
                        y3="-1.2816"
                        z3="1.7257"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
               </bondArray>
               <formula concise="C 4 H 9 Cl 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.92256099999997</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/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6)/rA:16ClClPCCCCHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-1645.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=000117690.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">000117690</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 31 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 1 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.0929 2.0928 1.8831 1.5355 1.5354 1.5355 1.0966 1.0968 1.0948 1.0961 1.0967 1.0963 1.0935 1.0986 1.0947</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 3 5 5 6 4 4 4 8 8 9 4 4 4 11 11 12 4 4 4 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">2 4 4 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">98.9804 98.5709 98.5735 108.9505 108.9452 109.5081 109.8071 109.8034 109.806 111.8317 110.4495 113.0393 107.0304 107.789 106.3711 112.1933 111.5997 110.7867 107.4498 107.2024 107.3628 114.5543 109.1774 113.4303 105.7106 108.5402 104.6926</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">59.9955 179.7745 -60.115 160.5031 -79.7179 40.3925 54.5298 173.615 -67.3419 -64.7136 54.3716 173.4147 174.4578 -66.457 52.5862 60.5818 -60.0715 -179.6488 179.8284 59.1751 -60.4022 -59.3445 -179.9978 60.4249 52.4663 170.7663 -72.9133 -67.1216 51.1785 167.4988 172.0492 -69.6508 46.6696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">85</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2628 NPrTT= 11799 LenC2= 2488 LenP2D= 8009.</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= 112 RedAO= T EigKep= 5.72D-03 NBF= 112</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 85</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="42">0.00172 0.00298 0.00304 0.00913 0.04416 0.05128 0.05231 0.05284 0.05336 0.05704 0.05726 0.05727 0.06189 0.09731 0.13290 0.14622 0.15517 0.15718 0.15965 0.16000 0.16000 0.16007 0.16055 0.16200 0.16369 0.16936 0.20502 0.25658 0.25818 0.28627 0.29000 0.31540 0.33818 0.33964 0.33978 0.34049 0.34072 0.34124 0.34269 0.34351 0.35784 0.36511</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06052105D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00324989 0.00000705 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000682 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="75">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="75">4.30615 4.30489 3.67404 2.93593 2.93624 2.91066 2.09220 2.08998 2.08583 2.08636 2.09195 2.09036 2.08563 2.09235 2.08552 1.76570 1.73371 1.73585 1.82707 1.82831 1.99023 1.93036 1.94015 1.94183 1.96358 1.89302 1.94507 1.87528 1.89529 1.88896 1.94874 1.96236 1.89243 1.89582 1.88646 1.87516 1.94605 1.89922 1.94656 1.88789 1.89320 1.88921 1.21412 -3.03692 -0.90993 3.01326 -1.23779 0.88920 0.93087 3.00282 -1.20268 -1.02946 1.04249 3.12018 3.08748 -1.12376 0.95393 1.19397 -0.94210 -3.01278 -3.12969 1.01744 -1.05324 -0.96440 -3.10046 1.11204 1.05109 3.13201 -1.06831 -1.00924 1.07168 -3.12865 3.11422 -1.08805 0.99481</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="75">-0.00001 0.00001 -0.00002 0.00010 0.00005 -0.00001 -0.00005 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00007 -0.00001 0.00000 0.00013 -0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00008 0.00006 0.00004 -0.00001 0.00003 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="75">-0.00046 -0.00032 -0.00057 -0.00007 -0.00001 -0.00017 0.00001 0.00004 0.00007 0.00002 0.00009 -0.00001 0.00003 0.00013 0.00009 -0.00008 -0.00024 -0.00010 -0.00012 0.00007 0.00006 0.00021 -0.00012 -0.00009 -0.00017 -0.00007 0.00021 0.00008 0.00011 -0.00017 -0.00007 0.00025 0.00005 -0.00023 0.00013 -0.00013 -0.00009 -0.00004 -0.00001 0.00011 0.00009 -0.00004 0.00153 0.00174 0.00172 0.00138 0.00159 0.00157 0.00316 0.00311 0.00298 0.00304 0.00299 0.00286 0.00309 0.00304 0.00291 0.00236 0.00253 0.00251 0.00235 0.00252 0.00250 0.00228 0.00245 0.00243 0.00214 0.00219 0.00210 0.00233 0.00239 0.00230 0.00221 0.00227 0.00218</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="75">0.00026 0.00032 0.00013 0.00041 0.00010 0.00021 -0.00015 0.00001 -0.00006 -0.00015 0.00004 0.00007 -0.00007 -0.00028 -0.00007 0.00006 0.00069 -0.00041 0.00020 -0.00012 0.00032 -0.00057 0.00032 -0.00019 -0.00012 -0.00012 0.00009 0.00015 0.00023 -0.00024 -0.00063 0.00029 0.00029 -0.00010 0.00033 -0.00015 -0.00005 -0.00013 -0.00012 0.00016 -0.00009 0.00025 0.00044 -0.00016 -0.00028 0.00057 -0.00003 -0.00016 0.00150 0.00154 0.00122 0.00179 0.00182 0.00150 0.00221 0.00224 0.00192 0.00226 0.00265 0.00246 0.00218 0.00257 0.00239 0.00205 0.00244 0.00226 0.00184 0.00192 0.00207 0.00113 0.00121 0.00136 0.00176 0.00185 0.00200</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="75">-0.00020 0.00000 -0.00043 0.00034 0.00009 0.00005 -0.00014 0.00005 0.00001 -0.00012 0.00012 0.00006 -0.00003 -0.00015 0.00002 -0.00001 0.00045 -0.00051 0.00009 -0.00005 0.00039 -0.00036 0.00020 -0.00027 -0.00028 -0.00019 0.00030 0.00023 0.00035 -0.00041 -0.00070 0.00054 0.00034 -0.00033 0.00046 -0.00028 -0.00014 -0.00018 -0.00013 0.00027 0.00000 0.00021 0.00197 0.00159 0.00144 0.00195 0.00156 0.00142 0.00466 0.00465 0.00419 0.00483 0.00481 0.00436 0.00530 0.00528 0.00483 0.00462 0.00518 0.00497 0.00454 0.00509 0.00489 0.00434 0.00489 0.00469 0.00397 0.00411 0.00417 0.00346 0.00360 0.00366 0.00398 0.00411 0.00418</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="75">4.30595 4.30489 3.67361 2.93627 2.93633 2.91071 2.09206 2.09002 2.08584 2.08624 2.09208 2.09042 2.08560 2.09219 2.08554 1.76569 1.73416 1.73534 1.82715 1.82826 1.99062 1.93000 1.94035 1.94156 1.96330 1.89282 1.94537 1.87551 1.89564 1.88855 1.94803 1.96290 1.89277 1.89549 1.88692 1.87488 1.94591 1.89905 1.94643 1.88816 1.89320 1.88941 1.21609 -3.03533 -0.90849 3.01520 -1.23622 0.89062 0.93553 3.00747 -1.19848 -1.02464 1.04730 3.12454 3.09277 -1.11847 0.95876 1.19858 -0.93692 -3.00781 -3.12515 1.02253 -1.04835 -0.96006 -3.09557 1.11673 1.05506 3.13612 -1.06414 -1.00578 1.07527 -3.12499 3.11820 -1.08394 0.99899</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">0.000128 0.000032 0.009104 0.003250</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">-6.824012e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">3 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.2787 2.278 1.9442 1.5536 1.5538 1.5403 1.1071 1.106 1.1038 1.1041 1.107 1.1062 1.1037 1.1072 1.1036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 3 3 5 5 6 4 4 4 8 8 9 4 4 4 11 11 12 4 4 4 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">2 4 4 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">101.1673 99.3345 99.4569 104.6831 104.7544 114.0318 110.6014 111.1627 111.2586 112.5048 108.4618 111.4443 107.4456 108.5921 108.2296 111.6544 112.435 108.4284 108.6226 108.0865 107.4387 111.5004 108.8175 111.5298 108.1681 108.4727 108.2437</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 1 2 2 2 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">69.5642 -174.0026 -52.1352 172.6469 -70.9199 50.9475 53.3348 172.049 -68.9083 -58.9838 59.7303 178.773 176.8994 -64.3865 54.6563 68.4092 -53.9781 -172.6195 -179.3178 58.2949 -60.3465 -55.256 -177.6433 63.7153 60.223 179.4508 -61.2098 -57.8254 61.4025 -179.2582 178.4315 -62.3407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.7837"
                                 y3="1.5906"
                                 z3="0.0971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.7831"
                                 y3="-1.5918"
                                 z3="0.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.8708"
                                 y3="-0.0002"
                                 z3="-0.9110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.7778"
                                 y3="-0.0001"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4570"
                                 y3="1.3626"
                                 z3="-0.1996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.6653"
                                 y3="-1.1127"
                                 z3="-0.5770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5376"
                                 y3="-0.2484"
                                 z3="1.4952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.5563"
                                 y3="1.6178"
                                 z3="-1.2615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.4686"
                                 y3="1.3520"
                                 z3="0.2242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.9246"
                                 y3="2.1826"
                                 z3="0.2931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.2148"
                                 y3="-2.1049"
                                 z3="-0.4583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.8559"
                                 y3="-0.9639"
                                 z3="-1.6467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.6378"
                                 y3="-1.1356"
                                 z3="-0.0715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.1953"
                                 y3="0.4204"
                                 z3="1.9549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.4753"
                                 y3="-0.0840"
                                 z3="2.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.2587"
                                 y3="-1.2816"
                                 z3="1.7257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 9 Cl 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.92256099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,1,2,3/E:(1,2,3)(5,6)/rA:16ClClPCCCCHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.182400 0.000000 2.092916 2.092829 0.000000 3.016822 3.016811 1.883126 0.000000 3.262231 4.394795 2.789618 1.535495 0.000000 4.433717 3.546012 2.789447 1.535391 2.512554 0.000000 3.274910 3.024496 2.799106 1.535469 2.512561 2.512516 0.000000 3.605847 4.826642 2.937957 2.193804 1.096640 2.817100 3.481357 0.000000 4.260885 5.172939 3.777395 2.176614 1.096838 2.713293 2.811669 1.763589 0.000000 2.779167 4.649355 3.072122 2.207298 1.094807 3.487795 2.739448 1.770544 1.754588 0.000000 4.791262 3.091625 2.997403 2.197810 3.485562 1.096130 2.778733 3.823643 3.740051 4.362508 0.000000 4.776295 4.083415 2.984102 2.190860 2.768722 1.096690 3.481579 2.627416 3.039582 3.811903 1.767819 0.000000 5.197139 4.447538 3.782085 2.180354 2.766171 1.096271 2.766318 3.188566 2.510821 3.752125 1.764677 1.766948 0.000000 2.709945 3.166200 2.974321 2.224612 2.873970 3.496104 1.093508 3.853193 3.310523 2.668540 3.766836 4.369809 3.814956 0.000000 4.148909 4.084387 3.773551 2.161645 2.669089 2.821492 1.098559 3.718205 2.521553 2.916213 3.226515 3.812600 2.632503 1.747328 0.000000 3.882431 2.630673 3.141647 2.211980 3.483460 2.703605 1.094723 4.360464 3.751534 3.807420 2.522262 3.745005 2.985190 1.776359 1.736460 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6539810 1.3849300 0.9627838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.90117 -9.89004 -9.18824 -9.18797 -7.01266 -7.01243 -7.00083 -7.00066 -7.00004 -6.99960 -6.40319 -4.62270 -4.61988 -4.61097 -0.82141 -0.76106 -0.75396 -0.64046 -0.63479 -0.58286 -0.48911 -0.43139 -0.41643 -0.41233 -0.38730 -0.36828 -0.35664 -0.33829 -0.33372 -0.31413 -0.31167 -0.30850 -0.29054 -0.28137 -0.27581 -0.23114</array>
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="112">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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="112">0.74385 1.22400 0.97421 1.01223 1.08035 0.94706 1.79835 1.79177 1.79813 0.22783 0.22825 0.22799 0.86458 0.78161 0.86042 0.92819 0.77938 0.91715 0.74385 1.22400 0.97427 1.01208 1.08073 0.94775 1.79833 1.79174 1.79818 0.22793 0.22826 0.22782 0.86344 0.78116 0.86280 0.92993 0.77947 0.90759 0.74276 1.22646 0.96427 1.01765 1.06460 0.96094 1.82744 1.81993 1.83474 0.16627 0.16766 0.16408 0.52575 0.43573 0.61452 0.23315 0.19259 0.59237 1.17438 0.81408 0.70824 0.61567 0.83752 0.87189 0.87118 0.08436 0.12333 0.10646 1.17423 0.81429 0.72394 0.68182 0.91100 0.87609 0.93128 0.20821 0.13276 0.22125 1.17423 0.81428 0.72470 0.68215 0.89727 0.89555 0.92457 0.18409 0.16204 0.20529 1.17422 0.81429 0.72139 0.67564 0.93368 0.94222 0.84458 0.24898 0.22077 0.09710 0.51311 0.26171 0.51142 0.25588 0.51069 0.23720 0.51193 0.25088 0.51266 0.25929 0.51085 0.25420 0.51099 0.23567 0.51270 0.26366 0.51097 0.24166</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2030 -0.0261 -0.1264</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2056</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.8407 -67.7651 -65.3741</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0088 0.0840 0.0587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8474 -0.7718 1.6192 -0.0088 0.0840 0.0587</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-88.3410 -0.8845 13.3729 -32.5446 0.1551 4.6159 -27.5967 0.5187 4.5345 0.1196</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-897.4148 -629.9462 -294.2333 -0.0044 1.0127 -0.0811 0.1163 15.0042 -0.4579 -265.9985 -196.2315 -150.7160 0.5435 6.0171 -0.3858</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="1.985398"
                                 y3="1.618707"
                                 z3="0.233484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.797602"
                                 y3="-1.866217"
                                 z3="-0.227842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.836952"
                                 y3="0.061423"
                                 z3="-0.970045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.809607"
                                 y3="0.016045"
                                 z3="0.062802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.483895"
                                 y3="1.388769"
                                 z3="-0.210543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.640223"
                                 y3="-1.136157"
                                 z3="-0.567097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.597541"
                                 y3="-0.208654"
                                 z3="1.571751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.597175"
                                 y3="1.59741"
                                 z3="-1.291932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.497144"
                                 y3="1.375671"
                                 z3="0.232538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.916361"
                                 y3="2.215943"
                                 z3="0.249893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.182458"
                                 y3="-2.121849"
                                 z3="-0.37267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.769009"
                                 y3="-1.015579"
                                 z3="-1.659962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.648332"
                                 y3="-1.129878"
                                 z3="-0.111811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.01566"
                                 y3="0.593244"
                                 z3="2.01788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.583886"
                                 y3="-0.209436"
                                 z3="2.074804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.106782"
                                 y3="-1.176639"
                                 z3="1.772049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 9 Cl 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.92256099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.520339 0.000000 2.278715 2.278049 0.000000 3.226409 3.228765 1.944220 0.000000 3.505143 4.622062 2.779393 1.553626 0.000000 4.623347 3.530824 2.780820 1.553790 2.554765 0.000000 3.435372 3.423852 2.931116 1.540256 2.552245 2.553844 0.000000 3.893864 4.965230 2.896177 2.226271 1.107143 2.828361 3.530129 0.000000 4.489126 5.400615 3.780166 2.173747 1.105969 2.771825 2.812841 1.784131 0.000000 2.962628 4.925227 3.033861 2.210419 1.103771 3.525340 2.779861 1.795358 1.790317 0.000000 4.939078 2.994508 3.033406 2.213424 3.527264 1.104056 2.789842 3.853559 3.785146 4.390311 0.000000 4.961872 3.936403 2.902922 2.225447 2.821878 1.107013 3.530926 2.644368 3.135253 3.849323 1.795828 0.000000 5.398648 4.507992 3.781927 2.173600 2.776553 1.106169 2.808697 3.152097 2.533616 3.784847 1.789090 1.784109 0.000000 2.848774 3.777239 3.144050 2.199216 2.801320 3.523476 1.103669 3.816338 3.180224 2.574411 3.810767 4.393162 3.821202 0.000000 4.412749 4.413792 3.899349 2.167602 2.790532 2.800290 1.107221 3.820965 2.596257 3.107789 3.131868 3.825260 2.600296 1.790554 0.000000 3.815542 2.846360 3.153175 2.199542 3.522560 2.797264 1.103612 4.393700 3.820761 3.805521 2.578822 3.816758 3.163952 1.791064 1.791362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4372968 1.2876274 0.8584292</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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2628 NPrTT= 11799 LenC2= 2466 LenP2D= 7922.</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= 112 RedAO= T EigKep= 6.59D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16.</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">-1418.49509882502</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.46610424386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028994581165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.70711212559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241007881731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.71630260055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009190474962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72901358080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012710980249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72925799386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244413058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72935691991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098926057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72935831528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001395365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940735479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049039518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940759603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940758781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940760270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940760321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940760323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.72940760323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-1418.72940760</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.414856892428e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.501704271156e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.098658246969e+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=21020756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57782 IEndB=       57782 NGot=  2818572288 MDV=  2798489551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2798489551 LenY=  2798476566</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=   6328 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26016065e+00 -1.02578743e-02 -4.97145622e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 17 15 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025626821 0.044751836 0.022611782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026889832 -0.046109764 0.019032200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029899252 0.000076822 -0.059232360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011573281 -0.000025928 0.021573586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000427490 0.006067529 -0.004058418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002920414 -0.004431353 -0.007062978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013020627 -0.002154174 0.012458638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868590 0.001954213 -0.007057926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005031727 -0.003970527 0.002101975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005090729 0.002857755 0.002560906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003175225 -0.005503128 0.001362811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813858 0.001219543 -0.006533619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923728 0.002382988 0.004288984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006057740 0.004577704 -0.000685617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007193135 0.002698793 0.000746283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003990929 -0.004392308 -0.002106248</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059232360</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015989527</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75322047931</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75328666677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066187465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75328613171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000535067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75328691812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337816033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091242206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337841157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337840767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337841464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337841499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337841501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75337841501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1418.75337842</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.414134613048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.447013954407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.071843137353e+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=21019044.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57782 IEndB=       57782 NGot=  2818572288 MDV=  2798489551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2798489551 LenY=  2798476566</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=   6328 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="112">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="112">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="112">-100.700640 -100.700555 -76.440214 -9.956696 -9.911966 -9.911698 -9.899177 -9.178839 -9.178755 -7.003631 -7.003546 -6.991999 -6.991910 -6.991119 -6.991042 -6.412147 -4.631729 -4.630027 -4.621277 -0.780050 -0.744556 -0.735017 -0.643018 -0.636685 -0.582904 -0.488467 -0.425297 -0.413195 -0.412371 -0.377491 -0.364919 -0.351718 -0.340363 -0.327361 -0.315746 -0.312435 -0.301656 -0.280446 -0.273088 -0.269110 -0.241869 -0.119401 -0.105152 0.001594 0.078151 0.096433 0.096917 0.106747 0.145068 0.145305 0.151591 0.158703 0.160633 0.182169 0.188563 0.222091 0.225042 0.266035 0.266814 0.293774 0.304150 0.325575 0.338444 0.370788 0.372671 0.386354 0.437980 0.445470 0.472625 0.484945 0.492928 0.534362 0.609501 0.612337 0.666399 0.690252 0.714252 0.719624 0.802964 0.810738 0.876388 0.920565 0.941114 0.963717 1.032470 1.064862 1.084541 1.117991 1.129673 1.154253 1.203883 1.235506 1.237613 4.603961 4.612773 4.660760 5.840026 5.885853 5.890432 5.907527 5.913043 5.935747 6.306661 8.570213 8.593498 22.474058 22.612639 22.612938 22.629325 166.670556 217.423559 217.459012</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="112">137.017193 137.017193 106.130770 15.960695 15.956735 15.956800 15.956638 21.398758 21.398751 20.480994 20.481000 20.497136 20.497145 20.498112 20.498100 15.605029 14.668227 14.670774 14.681787 1.941976 2.265959 3.185276 1.362075 1.348331 2.111332 1.661937 1.188972 1.090198 0.991623 1.373876 1.056813 1.667186 1.070294 1.564969 1.308513 1.518997 1.783069 2.318752 2.331821 2.436886 2.116615 2.581946 2.432657 1.886241 1.108797 1.110519 1.134472 1.145389 0.776640 0.954765 0.751203 1.382853 1.353949 1.147361 1.306339 1.499935 1.539970 1.137857 1.266580 1.343578 1.226633 2.030644 2.116111 1.137209 2.386378 2.411095 2.257213 2.419751 2.274214 2.156955 2.490261 2.552966 3.133191 3.250783 3.058987 3.306999 3.092102 3.326797 3.331094 3.597943 2.992999 3.035858 3.187120 3.179456 2.719775 2.675540 2.646260 2.629274 2.629761 2.734312 3.068055 2.582289 2.578348 11.459211 11.457008 11.504361 16.547843 16.533639 16.518463 16.513920 16.555324 16.551119 25.365925 34.703351 34.732271 57.416521 57.397563 57.395725 57.372767 431.449699 561.603100 561.642591</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.414134613048D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT324.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T19:08:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl P C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.185335 -0.179347 0.449086 -0.207106 -0.674848 -0.664146 -0.672851 0.225174 0.232704 0.252117 0.237186 0.228052 0.234951 0.253345 0.223646 0.247372</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91170 -9.89918 -9.17884 -9.17875 -7.00363 -7.00355 -6.99200 -6.99191 -6.99112 -6.99104 -6.41215 -4.63173 -4.63003 -4.62128 -0.78005 -0.74456 -0.73502 -0.64302 -0.63668 -0.58290 -0.48847 -0.42530 -0.41320 -0.41237 -0.37749 -0.36492 -0.35172 -0.34036 -0.32736 -0.31575 -0.31243 -0.30166 -0.28045 -0.27309 -0.26911 -0.24187</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.11940 -0.10515 0.00159 0.07815 0.09643 0.09692 0.10675 0.14507 0.14530 0.15159 0.15870 0.16063 0.18217 0.18856 0.22209 0.22504 0.26604 0.26681 0.29377 0.30415 0.32557 0.33844 0.37079 0.37267 0.38635 0.43798 0.44547 0.47263 0.48495 0.49293 0.53436 0.60950 0.61234 0.66640 0.69025 0.71425 0.71962 0.80296 0.81074 0.87639 0.92057 0.94111 0.96372 1.03247 1.06486 1.08454 1.11799 1.12967 1.15425 1.20388 1.23551 1.23761 4.60396 4.61277 4.66076 5.84003 5.88585 5.89043 5.90753 5.91304 5.93575 6.30666 8.57021 8.59350 22.47406 22.61264 22.61294 22.62933 166.67056 217.42356 217.45901</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="112">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</array>
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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   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">2   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   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>
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                           <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   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">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="112">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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="112">0.74386 1.22399 0.97438 1.01274 1.08208 0.94868 1.79696 1.79227 1.79719 0.22864 0.22907 0.22865 0.83793 0.77666 0.84083 0.93760 0.84545 0.92533 0.74386 1.22399 0.97439 1.01274 1.08219 0.94858 1.79822 1.78809 1.80011 0.22856 0.22931 0.22847 0.85411 0.72312 0.87826 0.95980 0.76912 0.97904 0.74285 1.22632 0.96647 1.01695 1.08569 0.94573 1.82498 1.81817 1.83246 0.16778 0.16970 0.16569 0.47970 0.38510 0.57205 0.25603 0.28775 0.56670 1.17448 0.81408 0.70972 0.64535 0.80790 0.85943 0.86733 0.11959 0.09963 0.11858 1.17426 0.81430 0.72310 0.69258 0.90622 0.86923 0.92477 0.21046 0.12904 0.20854 1.17426 0.81430 0.72311 0.69263 0.89473 0.89022 0.91505 0.19591 0.15523 0.19678 1.17425 0.81430 0.72365 0.68313 0.92826 0.94127 0.83571 0.21553 0.22189 0.09238 0.50835 0.26925 0.50708 0.26174 0.50687 0.24384 0.50690 0.24467 0.50837 0.26908 0.50696 0.26165 0.50668 0.24974 0.50775 0.27899 0.50671 0.24981</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl P C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.222316 -0.221971 0.489906 -0.216095 -0.652503 -0.652214 -0.630368 0.222401 0.231182 0.249288 0.248430 0.222549 0.231396 0.243581 0.213263 0.243472</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.56357404e+00 1.01412529e-01 -1.30399326e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9742 0.2578 -0.3314</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9963</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.1835 -69.0027 -64.7158</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0838 0.0204 -0.5629</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5495 -1.3687 2.9182 0.0838 0.0204 -0.5629</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.0553 6.7695 18.5436 -36.2726 1.8056 7.4830 -29.6514 2.5681 7.9093 -0.8599</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-969.1859 -718.2364 -315.7855 4.3105 16.7703 6.0212 -30.6038 29.1295 -28.3041 -294.6648 -210.6521 -170.5084 -10.8952 13.2912 2.4148</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">-1418.7533784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.511E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.087E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.1520288,-1.0175889,2.1696177,0.0623054,0.015169,-0.4185108</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H9Cl2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.563574 0.1014125 -0.1303993</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="1.98539814"
                        y3="1.61870686"
                        z3="0.23348415">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005562 0.000015017 -0.000030984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000049 0.000005441 -0.000016368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029997 0.000070363 0.000017679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000175500 -0.000079450 0.000055718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000069134 0.000104721 -0.000093599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038078 -0.000021987 0.000017249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000076885 -0.000047753 0.000101711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017108 -0.000043250 0.000051254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005553 -0.000006735 0.000053714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048324 -0.000006979 0.000016907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041346 0.000057361 -0.000009431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014271 -0.000041237 -0.000017853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000030443 -0.000006637 -0.000027754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006853 -0.000003768 -0.000021538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000061908 -0.000015523 -0.000062713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000038575 0.000020416 -0.000033989</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.79760221"
                        y3="-1.86621726"
                        z3="-0.227842"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.83695242"
                        y3="0.06142267"
                        z3="-0.97004477"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.8096074"
                        y3="0.01604467"
                        z3="0.0628023"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4838948"
                        y3="1.38876934"
                        z3="-0.21054267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.64022261"
                        y3="-1.13615738"
                        z3="-0.56709718"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59754084"
                        y3="-0.20865412"
                        z3="1.57175115"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.59717456"
                        y3="1.59740967"
                        z3="-1.29193175"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.49714448"
                        y3="1.37567094"
                        z3="0.232538"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.91636124"
                        y3="2.21594263"
                        z3="0.24989258"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.18245761"
                        y3="-2.12184945"
                        z3="-0.3726701"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.76900927"
                        y3="-1.01557905"
                        z3="-1.65996194"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.64833201"
                        y3="-1.12987808"
                        z3="-0.11181055"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0156599"
                        y3="0.59324386"
                        z3="2.01787971"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.58388586"
                        y3="-0.20943619"
                        z3="2.07480373"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.10678201"
                        y3="-1.17663912"
                        z3="1.77204932"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.92256099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000117690</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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H9Cl2P)]</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="1.9854"
                        y3="1.61871"
                        z3="0.23348"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.7976"
                        y3="-1.86622"
                        z3="-0.22784"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.83695"
                        y3="0.06142"
                        z3="-0.97005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.80961"
                        y3="0.01605"
                        z3="0.0628"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4839"
                        y3="1.38877"
                        z3="-0.21054"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.64022"
                        y3="-1.13616"
                        z3="-0.5671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.59754"
                        y3="-0.20865"
                        z3="1.57175"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.59718"
                        y3="1.59741"
                        z3="-1.29193"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.49714"
                        y3="1.37567"
                        z3="0.23254"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.91636"
                        y3="2.21594"
                        z3="0.24989"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.18246"
                        y3="-2.12185"
                        z3="-0.37267"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.76901"
                        y3="-1.01558"
                        z3="-1.65996"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.64833"
                        y3="-1.12988"
                        z3="-0.11181"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.01566"
                        y3="0.59324"
                        z3="2.01788"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.58389"
                        y3="-0.20944"
                        z3="2.0748"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.10678"
                        y3="-1.17664"
                        z3="1.77205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <formula concise="C 4 H 9 Cl 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.92256099999997</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/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-10578.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=000117690-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000117690</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 31 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 1 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000235 0.000077 0.031738 0.011239</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">-6.938006e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">542.2828426994</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="1.985398"
                                 y3="1.618707"
                                 z3="0.233484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.797602"
                                 y3="-1.866217"
                                 z3="-0.227842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.836952"
                                 y3="0.061423"
                                 z3="-0.970045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.809607"
                                 y3="0.016045"
                                 z3="0.062802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.483895"
                                 y3="1.388769"
                                 z3="-0.210543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.640223"
                                 y3="-1.136157"
                                 z3="-0.567097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.597541"
                                 y3="-0.208654"
                                 z3="1.571751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.597175"
                                 y3="1.59741"
                                 z3="-1.291932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.497144"
                                 y3="1.375671"
                                 z3="0.232538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.916361"
                                 y3="2.215943"
                                 z3="0.249893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.182458"
                                 y3="-2.121849"
                                 z3="-0.37267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.769009"
                                 y3="-1.015579"
                                 z3="-1.659962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.648332"
                                 y3="-1.129878"
                                 z3="-0.111811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.01566"
                                 y3="0.593244"
                                 z3="2.01788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.583886"
                                 y3="-0.209436"
                                 z3="2.074804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.106782"
                                 y3="-1.176639"
                                 z3="1.772049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 9 Cl 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.92256099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.520339 0.000000 2.278715 2.278050 0.000000 3.226408 3.228765 1.944219 0.000000 3.505143 4.622062 2.779392 1.553626 0.000000 4.623347 3.530825 2.780820 1.553791 2.554764 0.000000 3.435372 3.423852 2.931116 1.540256 2.552245 2.553844 0.000000 3.893864 4.965230 2.896177 2.226271 1.107143 2.828361 3.530130 0.000000 4.489126 5.400614 3.780165 2.173747 1.105968 2.771824 2.812840 1.784130 0.000000 2.962628 4.925227 3.033861 2.210419 1.103772 3.525340 2.779861 1.795359 1.790316 0.000000 4.939078 2.994508 3.033406 2.213424 3.527264 1.104056 2.789842 3.853559 3.785145 4.390311 0.000000 4.961872 3.936403 2.902921 2.225447 2.821878 1.107013 3.530925 2.644368 3.135253 3.849323 1.795827 0.000000 5.398648 4.507992 3.781927 2.173600 2.776553 1.106168 2.808697 3.152097 2.533616 3.784848 1.789089 1.784109 0.000000 2.848774 3.777239 3.144050 2.199217 2.801320 3.523476 1.103670 3.816339 3.180224 2.574411 3.810767 4.393162 3.821202 0.000000 4.412749 4.413792 3.899350 2.167603 2.790532 2.800290 1.107221 3.820966 2.596257 3.107789 3.131868 3.825260 2.600297 1.790554 0.000000 3.815542 2.846359 3.153175 2.199542 3.522560 2.797264 1.103612 4.393700 3.820761 3.805521 2.578822 3.816758 3.163952 1.791064 1.791362 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H9Cl2P</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="1.426329"
                                 y3="1.763855"
                                 z3="0.149479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.43917"
                                 y3="-1.75646"
                                 z3="0.150184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.417438"
                                 y3="-0.000643"
                                 z3="-0.880681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.271774"
                                 y3="-0.00402"
                                 z3="0.081889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.001687"
                                 y3="1.280352"
                                 z3="-0.399115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.011541"
                                 y3="-1.274295"
                                 z3="-0.421512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.120295"
                                 y3="-0.016545"
                                 z3="1.614628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.074077"
                                 y3="1.338655"
                                 z3="-1.50235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.032812"
                                 y3="1.267716"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.499694"
                                 y3="2.19173"
                                 z3="-0.030731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.513682"
                                 y3="-2.198293"
                                 z3="-0.079019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.094349"
                                 y3="-1.305539"
                                 z3="-1.524982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.039108"
                                 y3="-1.26586"
                                 z3="-0.012071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.570775"
                                 y3="0.870543"
                                 z3="1.974056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.128056"
                                 y3="-0.007598"
                                 z3="2.073188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.590707"
                                 y3="-0.920369"
                                 z3="1.961899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 9 Cl 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">149.92256099999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4372969 1.2876275 0.8584293</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= 2628 NPrTT= 11799 LenC2= 2466 LenP2D= 7922.</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= 112 RedAO= T EigKep= 6.59D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16.</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">-1418.52283503335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.26232172545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.260513307897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.70467765565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442355930197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.71791408018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013236424526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.74978726487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031873184691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75272504857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002937783703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75319964247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474593903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75321314387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013501402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338772480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174580922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338805567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338794485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338809921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338810259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338810277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338810279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1418.75338810277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-1418.75338810</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.414134540196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.447013799567e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.071843028569e+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=21019004.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57742 IEndB=       57742 NGot=   939524096 MDV=   919441399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   919441399 LenY=   919428414</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=   6328 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 939523820 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=21005379.</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= 6328 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 5.71D-15 1.96D-09 XBig12= 2.40D+02 7.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 5.71D-15 1.96D-09 XBig12= 7.44D+01 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 5.71D-15 1.96D-09 XBig12= 4.86D-01 1.96D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 5.71D-15 1.96D-09 XBig12= 2.91D-04 3.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 4 Test12= 5.71D-15 1.96D-09 XBig12= 3.29D-08 3.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.71D-15 1.96D-09 XBig12= 2.50D-12 3.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.71D-15 1.96D-09 XBig12= 5.32D-16 5.94D-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 222 with 51 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 87.97 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">95.148 -0.082 100.025 3.140 0.010 68.745</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">169.720 -0.284 222.583 17.217 0.093 125.425</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">PT294.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T19:10:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.70065 -100.70056 -76.44021 -9.95670 -9.91196 -9.91170 -9.89918 -9.17885 -9.17876 -7.00364 -7.00355 -6.99201 -6.99191 -6.99113 -6.99104 -6.41215 -4.63173 -4.63003 -4.62128 -0.78005 -0.74456 -0.73502 -0.64302 -0.63669 -0.58290 -0.48847 -0.42530 -0.41320 -0.41237 -0.37749 -0.36492 -0.35172 -0.34036 -0.32736 -0.31574 -0.31244 -0.30165 -0.28045 -0.27309 -0.26911 -0.24187</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.11940 -0.10516 0.00160 0.07815 0.09643 0.09691 0.10675 0.14507 0.14530 0.15159 0.15870 0.16063 0.18216 0.18856 0.22209 0.22503 0.26603 0.26681 0.29376 0.30414 0.32557 0.33843 0.37079 0.37267 0.38636 0.43797 0.44546 0.47260 0.48494 0.49290 0.53437 0.60948 0.61230 0.66639 0.69027 0.71426 0.71961 0.80295 0.81073 0.87640 0.92056 0.94111 0.96373 1.03247 1.06486 1.08454 1.11799 1.12967 1.15425 1.20388 1.23550 1.23761 4.60394 4.61276 4.66076 5.84002 5.88586 5.89044 5.90752 5.91305 5.93576 6.30667 8.57021 8.59350 22.47406 22.61264 22.61294 22.62932 166.67056 217.42355 217.45901</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl P C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.222350 -0.222003 0.490109 -0.216261 -0.652494 -0.652189 -0.630399 0.222405 0.231182 0.249282 0.248421 0.222554 0.231391 0.243600 0.213263 0.243489</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Cl Cl P C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.222350 -0.222003 0.490109 -0.216261 0.050374 0.050177 0.069954</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.55879673e+00 -5.82060075e-03 -2.05607518e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.51478056e+01 -8.15406762e-02 1.00024818e+02 3.14045432e+00 1.03040117e-02 6.87452477e+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">-19.5751 -14.8966 -0.0046 -0.0040 -0.0035 16.9405 72.0109 131.7708 135.5942</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="42">71.8992 131.7475 135.5936 172.5996 188.1841 237.1916 245.3649 261.6155 276.5580 339.6039 378.2705 382.5956 441.2997 442.0077 523.1576 782.4186 937.4355 943.5505 957.8986 1002.3618 1014.9868 1172.9609 1206.7756 1224.0623 1379.3623 1380.3965 1406.9435 1451.6406 1462.2490 1466.3269 1475.0347 1477.4050 1493.4578 2972.1026 2974.3820 2980.3926 3062.1093 3065.4827 3074.1867 3088.8886 3092.6035 3100.5894</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">3.5274 5.9113 17.4160 4.6228 1.0502 1.4224 1.2294 2.1785 2.0133 2.9143 2.9638 3.7292 7.6716 7.8282 3.1364 3.2519 1.6296 1.5570 1.2044 1.4596 1.4616 1.9505 2.7260 2.9910 1.1715 1.1804 1.1828 1.0455 1.0498 1.0476 1.0471 1.0469 1.0534 1.0356 1.0357 1.0372 1.0997 1.0986 1.0970 1.0998 1.0993 1.1003</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0107 0.0605 0.1887 0.0811 0.0219 0.0472 0.0436 0.0878 0.0907 0.1980 0.2499 0.3216 0.8802 0.9011 0.5058 1.1729 0.8438 0.8167 0.6511 0.8640 0.8872 1.5811 2.3390 2.6404 1.3132 1.3252 1.3795 1.2981 1.3225 1.3271 1.3423 1.3463 1.3844 5.3899 5.3987 5.4281 6.0751 6.0824 6.1081 6.1824 6.1948 6.2326</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.2295 0.0902 2.4561 4.6394 0.0056 0.4552 1.4340 2.4643 0.8907 2.8949 14.2844 12.8531 18.1960 51.7624 5.0385 5.9460 2.1152 1.9477 0.0398 2.7393 3.2682 55.4951 2.5953 2.2510 27.9571 30.4052 9.4884 0.6610 2.8095 0.7475 18.7967 25.1771 25.3027 13.4446 27.7154 27.0547 0.0431 37.4151 17.1531 9.2980 12.3793 15.3758</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">17 17 15 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.03 -0.03 0.11 -0.03 -0.03 -0.11 0.00 0.05 0.00 0.00 0.02 0.00 -0.08 -0.09 -0.17 0.09 -0.10 0.17 0.00 0.22 0.00 -0.14 -0.28 -0.17 -0.06 -0.08 -0.11 -0.11 -0.01 -0.34 0.11 -0.02 0.34 0.14 -0.28 0.17 0.06 -0.08 0.11 -0.11 0.33 -0.10 0.00 0.14 0.00 0.11 0.32 0.11 -0.17 -0.07 0.07 0.22 -0.01 -0.07 -0.02 -0.11 0.00 -0.02 0.04 0.00 0.17 0.12 -0.10 -0.20 0.12 0.10 -0.02 0.12 0.00 0.28 0.10 -0.11 0.13 0.23 -0.20 0.23 0.07 -0.08 -0.27 0.07 0.07 -0.31 0.11 0.11 -0.16 0.23 0.20 0.14 0.04 -0.06 -0.02 0.32 0.00 -0.18 0.04 0.06 -0.30 0.35 -0.02 -0.20 -0.37 -0.05 0.20 -0.03 0.05 0.19 0.01 0.01 0.23 0.03 0.00 0.14 0.03 0.04 0.22 0.03 0.01 0.29 0.06 0.00 0.21 0.03 -0.05 0.22 0.02 0.05 0.10 0.02 0.05 0.12 0.02 0.05 0.14 0.08 0.06 0.27 0.00 -0.01 0.22 0.09 0.02 0.17 0.00 0.01 -0.09 -0.09 0.09 -0.09 0.09 0.09 0.03 0.00 -0.15 0.07 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 0.03 0.30 0.00 -0.11 -0.24 -0.05 0.04 0.09 0.03 0.26 0.09 0.00 -0.11 0.10 0.00 -0.14 -0.27 0.06 0.05 0.10 -0.05 0.29 0.37 -0.01 -0.19 0.37 0.03 0.04 0.33 -0.01 -0.18 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.02 -0.01 0.02 -0.02 0.00 -0.01 0.00 -0.29 -0.14 0.03 0.12 0.19 0.32 0.20 0.03 -0.25 -0.19 0.02 0.24 0.27 -0.13 -0.04 -0.12 0.19 -0.30 -0.27 0.14 0.03 0.00 -0.34 0.00 0.28 0.14 -0.04 0.03 0.04 0.01 0.03 -0.04 0.01 0.03 0.00 0.02 -0.04 0.00 -0.03 -0.08 -0.02 -0.01 -0.08 0.02 -0.01 -0.02 0.00 -0.03 -0.42 -0.22 0.00 0.05 0.13 0.32 0.09 0.02 -0.33 0.10 -0.01 -0.34 -0.44 0.23 0.01 0.06 -0.14 0.33 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.04 0.02 0.03 0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 0.04 -0.03 -0.03 -0.04 -0.03 0.03 0.00 -0.05 0.00 -0.14 -0.17 -0.02 0.11 0.12 0.15 0.19 -0.03 -0.23 -0.19 -0.03 0.23 0.14 -0.17 0.02 -0.11 0.13 -0.15 0.38 -0.28 -0.02 0.00 0.40 0.00 -0.39 -0.27 0.02 0.04 0.05 0.01 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 -0.07 0.00 0.13 -0.04 -0.10 -0.14 -0.03 0.10 0.00 -0.12 0.00 0.33 -0.04 -0.12 0.06 0.04 -0.29 0.13 -0.06 -0.03 -0.14 -0.06 0.04 -0.32 -0.04 0.12 -0.06 0.05 0.28 -0.29 0.03 0.08 0.00 -0.51 0.00 0.30 0.02 -0.08 0.04 0.04 0.02 0.04 -0.04 0.02 0.03 0.00 0.00 -0.04 0.00 -0.05 -0.15 -0.04 0.00 -0.15 0.04 0.00 0.10 0.00 -0.06 0.04 0.12 0.00 -0.23 -0.30 -0.20 -0.39 -0.01 0.24 -0.38 0.00 0.24 0.06 -0.12 -0.01 -0.23 0.30 -0.20 0.15 0.00 -0.13 0.16 0.01 0.06 0.15 0.00 -0.12 0.00 0.01 0.01 0.00 -0.01 0.01 0.12 0.00 -0.12 0.00 0.00 -0.08 -0.03 0.07 0.14 -0.02 -0.07 0.14 -0.19 0.00 -0.06 -0.10 0.32 0.16 0.01 0.00 0.23 0.01 -0.02 0.31 0.02 0.01 0.32 -0.10 -0.32 0.16 0.01 0.00 0.23 -0.26 0.00 0.05 -0.28 0.00 -0.27 -0.27 -0.01 0.04 0.03 0.06 0.03 -0.04 0.06 -0.03 0.01 -0.11 0.00 0.01 -0.15 0.00 0.07 -0.09 0.13 -0.08 -0.07 -0.13 0.00 0.18 0.01 0.05 0.08 0.14 0.09 -0.07 0.16 0.14 -0.17 0.24 -0.17 -0.16 -0.26 -0.06 0.11 -0.14 -0.09 -0.04 -0.16 -0.09 0.35 -0.28 -0.01 0.26 0.00 0.07 0.35 0.31 -0.05 -0.07 -0.04 -0.05 0.07 -0.04 0.17 0.01 0.01 0.12 0.01 0.10 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               <property>
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                        z3="-0.210543"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.640223"
                        y3="-1.136157"
                        z3="-0.567097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.597541"
                        y3="-0.208654"
                        z3="1.571751"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.597175"
                        y3="1.59741"
                        z3="-1.291932"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.497144"
                        y3="1.375671"
                        z3="0.232538"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.916361"
                        y3="2.215943"
                        z3="0.249893"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.182458"
                        y3="-2.121849"
                        z3="-0.37267"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.769009"
                        y3="-1.015579"
                        z3="-1.659962"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.648332"
                        y3="-1.129878"
                        z3="-0.111811"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.01566"
                        y3="0.593244"
                        z3="2.01788"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.583886"
                        y3="-0.209436"
                        z3="2.074804"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.106782"
                        y3="-1.176639"
                        z3="1.772049"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">149.92256099999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H9P.2Cl/c1-4(2,3)5;;/h1-3H3;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,4,3;1;2/E:(1,2,3);;/CRV:5.1;;/rA:16Cl0Cl0P1CCCCHHHHHHHHH/rB:;;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
