<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="-1.51203"
                        y3="1.84972"
                        z3="2.51146"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.92636"
                        y3="-2.65905"
                        z3="1.52857"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.20073"
                        y3="-0.91466"
                        z3="-1.27005"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.34156"
                        y3="1.25906"
                        z3="-2.00662"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.47273"
                        y3="-0.91872"
                        z3="-2.33476"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.65694"
                        y3="3.18507"
                        z3="-1.15416"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.5053"
                        y3="-2.21242"
                        z3="-1.14715"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.09145"
                        y3="-0.1235"
                        z3="-0.2414"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.22463"
                        y3="0.40494"
                        z3="-1.87471"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.97458"
                        y3="-0.23373"
                        z3="0.13261"/>
                  <atom elementType="N"
                        id="a11"
                        x3="2.41513"
                        y3="0.18871"
                        z3="2.02006"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.46971"
                        y3="-0.62193"
                        z3="-0.88288"/>
                  <atom elementType="N"
                        id="a13"
                        x3="5.99122"
                        y3="-0.57182"
                        z3="1.0368"/>
                  <atom elementType="N"
                        id="a14"
                        x3="5.27784"
                        y3="-0.09126"
                        z3="3.23995"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.04844"
                        y3="1.65472"
                        z3="-2.06892"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4396"
                        y3="-0.13736"
                        z3="-1.56377"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.83275"
                        y3="0.36664"
                        z3="-1.78137"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.02609"
                        y3="-0.63774"
                        z3="-1.50313"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.29496"
                        y3="2.74617"
                        z3="-1.01688"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.46342"
                        y3="-0.30196"
                        z3="-0.00614"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.04181"
                        y3="0.01694"
                        z3="1.26818"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.30338"
                        y3="-0.79225"
                        z3="0.48227"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.51066"
                        y3="0.18482"
                        z3="1.03864"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.64641"
                        y3="-0.11069"
                        z3="1.40855"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.88304"
                        y3="1.5365"
                        z3="1.40193"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.27386"
                        y3="-2.23895"
                        z3="0.99318"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.97256"
                        y3="-0.25567"
                        z3="1.91466"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.68876"
                        y3="-0.73578"
                        z3="-0.29047"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.19901"
                        y3="2.02515"
                        z3="-3.10574"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1167"
                        y3="-0.62106"
                        z3="-2.31167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.18998"
                        y3="-1.67577"
                        z3="-1.28028"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.63212"
                        y3="1.36776"
                        z3="-1.92083"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.2333"
                        y3="2.36206"
                        z3="0.0211"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.41422"
                        y3="3.58391"
                        z3="-1.12689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.04578"
                        y3="-0.47204"
                        z3="1.13757"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.4344"
                        y3="-0.40121"
                        z3="2.22546"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.97025"
                        y3="-0.71257"
                        z3="-0.41575"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.76559"
                        y3="-0.12766"
                        z3="1.25334"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.4495"
                        y3="0.36782"
                        z3="1.14413"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.78752"
                        y3="2.01147"
                        z3="1.82441"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.66317"
                        y3="2.04277"
                        z3="0.43788"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.5923"
                        y3="-2.37338"
                        z3="1.85406"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.97717"
                        y3="-2.97318"
                        z3="0.21791"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.38057"
                        y3="-1.53285"
                        z3="-3.11299"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.71625"
                        y3="3.93409"
                        z3="-1.78272"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.53928"
                        y3="-0.98994"
                        z3="-0.94671"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.22187"
                        y3="-0.2109"
                        z3="3.57029"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.55229"
                        y3="0.12772"
                        z3="3.9047"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.0740609999998</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/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/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-9283.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=000191963.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000191963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 31 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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="48">3 3 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 3 4 4 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 24 25 25 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">25 26 5 7 9 10 15 16 44 19 45 16 20 23 17 32 21 22 23 24 20 28 27 28 27 47 48 17 19 29 18 30 18 31 33 34 24 25 35 36 26 37 38 39 27 40 41 42 43 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7913 1.7871 1.6588 1.4775 1.7492 1.7407 1.4466 1.4682 0.9956 1.4375 0.9796 1.4744 1.4034 1.4391 1.3955 1.0465 1.4908 1.4832 1.3346 1.407 1.3725 1.3601 1.3814 1.3711 1.3699 1.0073 1.0081 1.5352 1.5358 1.1113 1.5007 1.1188 1.3505 1.0834 1.1085 1.1031 1.4392 1.5337 1.1172 1.116 1.5345 1.1214 1.118 1.082 1.4268 1.1055 1.1109 1.1062 1.1082 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">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|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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 5 7 7 9 15 3 19 16 16 20 3 3 17 3 3 21 23 20 27 27 27 47 4 4 4 17 17 19 4 4 4 8 8 18 9 9 15 16 16 17 6 6 6 15 15 33 8 8 12 10 10 10 25 25 35 10 10 10 26 26 37 8 8 11 11 11 20 1 1 1 21 21 40 2 2 2 22 22 42 13 13 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 10 9 10 10 16 44 45 20 23 23 17 32 32 21 22 22 24 28 28 47 48 48 17 19 29 19 29 29 8 18 30 18 30 30 15 18 18 17 31 31 15 33 34 33 34 34 12 24 24 25 35 36 35 36 36 26 37 38 37 38 38 11 39 39 20 27 27 21 40 41 40 41 41 22 42 43 42 43 43 14 24 24 13 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">114.3415 101.9981 100.2108 115.3874 119.0669 103.3866 109.7116 115.6093 110.6146 125.5483 128.4166 105.8238 120.8465 119.4732 114.6175 113.6673 116.1644 116.3785 105.8329 113.4789 118.6763 120.7883 120.2401 118.9511 104.676 108.6086 105.1621 112.7023 112.6571 112.3627 106.9245 105.4513 104.4757 112.5402 109.6361 116.9289 118.2929 131.95 109.7357 110.0417 121.0383 128.9096 107.6758 104.3547 111.575 112.7207 111.6042 108.71 129.7422 105.7938 124.4492 107.3259 113.2761 111.7341 110.5816 109.443 104.4724 114.5984 108.4956 108.0074 110.1849 109.8006 105.3207 112.4085 121.2504 126.3321 110.1347 132.9077 116.9572 107.8483 108.3217 107.8398 111.9814 113.3503 107.3242 107.6719 107.9383 107.5404 112.6764 113.381 107.3944 118.5507 118.8957 122.5535 127.5404 116.7999 115.6597</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">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|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|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="121">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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">7 9 10 5 5 7 7 10 10 5 5 7 7 9 9 16 16 16 15 15 15 45 45 45 20 20 20 23 23 23 16 16 23 23 16 16 20 20 3 3 32 32 3 3 3 22 22 22 3 3 3 21 21 21 24 24 23 23 28 28 20 20 28 28 27 27 47 47 48 48 4 4 19 19 29 29 4 4 4 17 17 17 29 29 29 4 4 8 8 30 30 9 9 15 15 8 8 12 12 10 10 10 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 16 16 16 19 19 19 16 16 16 16 16 16 20 20 20 20 23 23 23 23 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 20 20 28 28 27 27 28 28 27 27 27 27 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">44 44 44 17 32 17 32 17 32 21 22 21 22 21 22 17 19 29 8 18 30 15 33 34 4 18 30 4 18 30 12 24 12 24 11 39 11 39 15 18 15 18 25 35 36 25 35 36 26 37 38 26 37 38 8 39 20 27 8 24 13 46 14 24 12 46 13 24 13 24 9 18 9 18 9 18 6 33 34 6 33 34 6 33 34 17 31 17 31 17 31 16 31 16 31 11 27 11 27 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 13 14 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-31.7697 93.4855 -160.3271 -146.5989 59.9132 -22.0384 -175.5263 109.6993 -43.7886 -175.0088 45.8952 59.5918 -79.5043 -69.9393 150.9647 -5.9384 114.6688 -124.8552 -113.749 6.239 130.0621 -90.4291 149.5713 32.3611 -94.9772 149.6945 17.7278 78.9773 -36.351 -168.3177 -5.5566 175.8186 179.3636 0.7388 -175.6994 5.3229 -0.8092 -179.7869 -168.1028 13.7756 -13.41 168.4684 109.5297 -12.8191 -130.4878 -111.4659 126.1852 8.5165 68.9888 -54.6047 -168.2892 -68.9888 167.4176 53.7331 0.5024 179.4175 -0.009 -179.7473 -178.9121 -0.5168 0.1585 -179.8731 -179.9421 -0.05 0.1172 -179.8516 -0.8552 179.2569 -179.1903 0.9219 -175.0989 3.4171 67.0527 -114.4314 -61.3764 117.1395 176.3437 -69.103 53.5715 -68.148 46.4053 169.0798 60.4345 174.9878 -62.3377 -4.0313 174.8908 112.1827 -68.8951 -119.5807 59.3414 178.6503 -0.1628 0.4075 -178.4057 -0.4805 179.3045 -179.1982 0.5867 -167.9978 72.9171 -48.6856 -43.9896 -163.0748 75.3225 70.5706 -48.5145 -170.1172 173.7421 54.8313 -67.4192 -63.5725 177.5167 55.2662 51.994 -66.9167 170.8328 179.4558 -0.6567 -0.2685 179.619</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">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|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|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|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 24310 NPrTT= 120940 LenC2= 19204 LenP2D= 56812.</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= 344 RedAO= T EigKep= 1.48D-03 NBF= 344</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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 32 out of a maximum of 268</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="138">0.00265 0.00307 0.00332 0.00346 0.00472 0.00526 0.00564 0.00679 0.00755 0.00822 0.01068 0.01116 0.01240 0.01261 0.01639 0.01648 0.01688 0.01698 0.01793 0.01867 0.01957 0.01976 0.02090 0.02090 0.02131 0.02454 0.03586 0.03797 0.03936 0.04351 0.05035 0.05169 0.05218 0.05346 0.05367 0.05417 0.05485 0.05696 0.05722 0.05968 0.06043 0.06396 0.06650 0.08261 0.08582 0.08903 0.09029 0.09226 0.10975 0.11367 0.11595 0.12744 0.12842 0.13893 0.15011 0.15320 0.15604 0.15924 0.15981 0.15999 0.16000 0.16012 0.16037 0.16069 0.16204 0.16238 0.16312 0.16932 0.18750 0.19331 0.20807 0.21341 0.21764 0.22030 0.22339 0.22405 0.23066 0.23216 0.23724 0.24178 0.24492 0.24950 0.24977 0.24998 0.25065 0.25290 0.25709 0.26842 0.27861 0.28503 0.29101 0.29428 0.29783 0.31045 0.31507 0.31726 0.31778 0.31962 0.32167 0.32217 0.32351 0.32761 0.32811 0.32989 0.33061 0.33100 0.33303 0.33420 0.33669 0.34523 0.34896 0.35166 0.35414 0.35562 0.35755 0.36506 0.37444 0.38707 0.39718 0.40222 0.40416 0.41088 0.42089 0.44769 0.46279 0.46378 0.46866 0.47721 0.49009 0.49138 0.49940 0.50784 0.51005 0.51568 0.52025 0.55287 0.55711 0.66763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90647035D-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">0.00228998 0.00000256 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000213 0.00000083 0.00000083</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
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                     </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">0.000072 0.000016 0.008940 0.002290</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">-5.647505e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 3 4 4 5 6 6 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 23 24 25 25 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">25 26 5 7 9 10 15 16 44 19 45 16 20 23 17 32 21 22 23 24 20 28 27 28 27 47 48 17 19 29 18 30 18 31 33 34 24 25 35 36 26 37 38 39 27 40 41 42 43 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8916 1.8886 1.7396 1.5971 1.7351 1.7406 1.4719 1.5028 0.9913 1.4883 0.9881 1.4651 1.4042 1.407 1.402 1.0317 1.4873 1.4853 1.3438 1.411 1.3627 1.3677 1.3761 1.3689 1.3689 1.0178 1.0176 1.5259 1.5451 1.1119 1.5128 1.1066 1.3616 1.0896 1.1015 1.1049 1.4195 1.5377 1.1044 1.1063 1.5398 1.101 1.1046 1.087 1.4259 1.1002 1.0997 1.1003 1.1002 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 5 7 7 9 15 3 19 16 16 20 3 3 17 3 3 21 23 20 27 27 27 47 4 4 4 17 17 19 4 4 4 8 8 18 9 9 15 16 16 17 6 6 6 15 15 33 8 8 12 10 10 10 25 25 35 10 10 10 26 26 37 8 8 11 11 11 20 1 1 1 21 21 40 2 2 2 22 22 42 13 13 14 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 9 10 9 10 10 16 44 45 20 23 23 17 32 32 21 22 22 24 28 28 47 48 48 17 19 29 19 29 29 8 18 30 18 30 30 15 18 18 17 31 31 15 33 34 33 34 34 12 24 24 25 35 36 35 36 36 26 37 38 37 38 38 11 39 39 20 27 27 21 40 41 40 41 41 22 42 43 42 43 43 14 24 24 13 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">112.286 108.6038 97.8152 112.4995 122.8023 101.1596 108.9622 111.9567 110.113 125.1007 128.4363 106.3581 126.9246 118.6461 114.4287 118.5443 120.1644 117.3872 104.0655 111.5806 118.4135 118.9862 119.8969 121.1163 104.7456 110.2053 108.7035 113.5494 110.5688 108.9259 109.5193 104.9802 107.4189 114.0512 105.3341 115.3311 117.0185 132.1703 110.8035 110.0066 123.455 126.5375 108.6459 106.1212 111.3871 111.1015 110.3842 109.1329 128.2342 105.1785 126.58 110.2519 110.4714 109.9364 109.5892 109.7211 106.8079 111.6378 109.3599 107.968 110.0532 109.8449 107.8797 113.2273 121.7747 124.9943 111.1693 132.3882 116.4411 108.5308 105.7675 105.6517 112.333 112.9123 111.1275 108.8524 105.8647 106.0878 112.9455 112.2822 110.3587 118.8963 118.8049 122.2988 128.179 116.1665 115.6545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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|-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="120">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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">7 9 10 5 5 7 7 10 10 5 5 7 7 9 9 16 16 16 15 15 15 45 45 45 20 20 20 23 23 23 16 16 23 23 16 16 20 20 3 3 32 32 3 3 3 22 22 22 3 3 3 21 21 21 24 24 23 23 28 28 20 20 28 28 27 27 47 47 48 48 4 4 19 19 29 29 4 4 4 17 17 17 29 29 29 4 4 8 8 30 30 9 9 15 15 8 8 12 12 10 10 10 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 11 11 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 16 16 16 19 19 19 16 16 16 16 16 16 20 20 20 20 23 23 23 23 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 23 23 24 24 20 20 28 28 27 27 28 28 27 27 27 27 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">44 44 44 17 32 17 32 17 32 21 22 21 22 21 22 17 19 29 8 18 30 15 33 34 4 18 30 4 18 30 12 24 12 24 11 39 11 39 15 18 15 18 25 35 36 25 35 36 26 37 38 26 37 38 8 39 20 27 8 24 13 46 14 24 12 46 13 24 13 24 9 18 9 18 9 18 6 33 34 6 33 34 6 33 34 17 31 17 31 17 31 16 31 16 31 11 27 11 27 1 40 41 1 40 41 1 40 41 2 42 43 2 42 43 2 42 43 13 14 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-19.2064 105.8462 -149.5385 -115.5937 64.7103 9.3333 -170.3628 142.129 -37.5671 -164.8247 37.9837 72.2283 -84.9633 -54.0132 148.7952 7.1458 129.6325 -111.061 -129.3626 -6.5106 116.7288 -93.0561 147.4028 28.7432 -101.1011 141.6065 14.1471 74.6556 -42.6368 -170.0962 -4.0531 176.8912 179.4098 0.3541 -176.6913 3.9697 -0.3085 -179.6475 172.4352 -8.6821 -7.8578 171.025 113.5395 -7.7386 -125.3672 -88.6372 150.0846 32.456 73.8077 -48.2234 -165.3562 -83.6406 154.3282 37.1954 0.1166 179.4307 0.1213 -179.438 -179.172 -0.3069 0.1004 -179.9069 179.6902 -0.2028 0.1473 -179.8454 -0.114 179.775 -179.8416 0.0475 173.8364 -5.2778 53.5512 -125.563 -69.2315 111.6543 175.4234 -68.1963 53.0141 -67.4305 48.9499 170.1603 56.2523 172.6327 -66.1569 3.1838 -176.4793 123.0636 -56.5994 -114.819 65.518 -177.6718 1.9783 1.2635 -179.0864 -0.3042 179.3322 -179.3806 0.2559 174.5612 57.9757 -68.6572 -63.6367 179.7779 53.145 53.3395 -63.2459 170.1211 176.5763 59.3029 -66.2709 -61.7925 -179.0659 55.3602 56.8411 -60.4323 173.9938 179.5653 -0.3239 0.0243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-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|-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|-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|-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="-1.512032"
                                 y3="1.849724"
                                 z3="2.511463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.92636"
                                 y3="-2.659051"
                                 z3="1.528566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.200731"
                                 y3="-0.914658"
                                 z3="-1.270045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.341559"
                                 y3="1.259064"
                                 z3="-2.006617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.472734"
                                 y3="-0.918723"
                                 z3="-2.33476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.656944"
                                 y3="3.185066"
                                 z3="-1.154164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.505304"
                                 y3="-2.212415"
                                 z3="-1.147145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.091447"
                                 y3="-0.123503"
                                 z3="-0.241402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.224626"
                                 y3="0.404944"
                                 z3="-1.874705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.974581"
                                 y3="-0.233731"
                                 z3="0.132609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="2.41513"
                                 y3="0.188708"
                                 z3="2.020063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.469713"
                                 y3="-0.621925"
                                 z3="-0.882884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="5.991218"
                                 y3="-0.571822"
                                 z3="1.036798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.277836"
                                 y3="-0.091264"
                                 z3="3.239945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.048444"
                                 y3="1.654715"
                                 z3="-2.068921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.439596"
                                 y3="-0.137356"
                                 z3="-1.563766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.832753"
                                 y3="0.366642"
                                 z3="-1.781369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.026092"
                                 y3="-0.637735"
                                 z3="-1.503128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.29496"
                                 y3="2.746169"
                                 z3="-1.016883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.463421"
                                 y3="-0.301958"
                                 z3="-0.006135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.041814"
                                 y3="0.016941"
                                 z3="1.26818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.303382"
                                 y3="-0.792248"
                                 z3="0.482267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.51066"
                                 y3="0.18482"
                                 z3="1.038641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.646405"
                                 y3="-0.110691"
                                 z3="1.40855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.883037"
                                 y3="1.5365"
                                 z3="1.401928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.27386"
                                 y3="-2.238945"
                                 z3="0.993177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.972563"
                                 y3="-0.255666"
                                 z3="1.914662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.688758"
                                 y3="-0.735775"
                                 z3="-0.290465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.199007"
                                 y3="2.025145"
                                 z3="-3.105742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.116696"
                                 y3="-0.621061"
                                 z3="-2.311666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.189976"
                                 y3="-1.675765"
                                 z3="-1.280282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.632116"
                                 y3="1.367761"
                                 z3="-1.920834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.233298"
                                 y3="2.36206"
                                 z3="0.021101">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.41422"
                                 y3="3.583908"
                                 z3="-1.126894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.045785"
                                 y3="-0.472042"
                                 z3="1.137566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.4344"
                                 y3="-0.401213"
                                 z3="2.225455">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.97025"
                                 y3="-0.712567"
                                 z3="-0.415748">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.76559"
                                 y3="-0.127664"
                                 z3="1.253338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.449496"
                                 y3="0.367816"
                                 z3="1.144126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.787518"
                                 y3="2.011467"
                                 z3="1.824406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.663167"
                                 y3="2.042766"
                                 z3="0.437878">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.5923"
                                 y3="-2.373383"
                                 z3="1.85406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.977167"
                                 y3="-2.97318"
                                 z3="0.217908">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.380571"
                                 y3="-1.532847"
                                 z3="-3.112985">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.716248"
                                 y3="3.934094"
                                 z3="-1.782718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.539282"
                                 y3="-0.98994"
                                 z3="-0.946714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.221871"
                                 y3="-0.210898"
                                 z3="3.570285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.55229"
                                 y3="0.127719"
                                 z3="3.9047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.0740609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            size="344">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9052</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-205.5749 -181.7777 -171.8861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.3971 21.0897 -5.9528</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.1620 4.6352 14.5268 -8.3971 21.0897 -5.9528</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">355.9458 114.0618 -53.2705 103.1208 71.1034 10.2676 130.0856 8.8009 -74.2194 -8.2232</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17278.7202 -2343.2612 -2750.6531 -1137.0079 317.2717 -914.5898 -62.0425 251.0855 99.2966 -3246.5157 -2678.2979 -866.2893 264.0772 23.6177 -236.4168</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="-3.800516"
                                 y3="2.769021"
                                 z3="2.814153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.564045"
                                 y3="-2.780044"
                                 z3="0.790442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.034251"
                                 y3="-1.039587"
                                 z3="-0.899339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.468964"
                                 y3="1.432416"
                                 z3="-1.589344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.015839"
                                 y3="-1.335769"
                                 z3="-2.304704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.855117"
                                 y3="3.156572"
                                 z3="-1.195033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.193516"
                                 y3="-2.326414"
                                 z3="-0.46561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.564916"
                                 y3="-0.081085"
                                 z3="-0.045115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.026595"
                                 y3="0.338659"
                                 z3="-1.208432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.267942"
                                 y3="-0.336025"
                                 z3="0.10705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.290119"
                                 y3="0.090982"
                                 z3="2.127698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.714513"
                                 y3="-0.696702"
                                 z3="-1.139251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.560921"
                                 y3="-0.851009"
                                 z3="0.481285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.279754"
                                 y3="-0.451516"
                                 z3="2.794242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.023274"
                                 y3="1.659965"
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                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
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                           <bond atomRefs2="a10 a22" order="S"/>
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                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.0740609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.657803 7.785849 7.734877 7.098005 0.000000 8.432356 10.505904 5.470251 2.116326 6.364624 5.566198 5.099089 2.056395 4.464195 6.897528 4.328758 2.604243 4.982472 6.276096 3.118042 1.106637 3.118395 2.223863 4.452603 2.580929 7.055439 8.224964 3.405933 3.929831 7.612742 8.706962 4.979877 3.966476 3.477923 0.000000 6.845759 7.928016 3.228776 3.439167 4.466903 5.187633 2.449019 2.936728 2.956233 4.651707 4.551247 4.689212 6.571789 7.151768 3.436876 2.300641 2.192633 1.089586 4.537785 4.046560 4.898899 5.885929 3.398093 4.852160 5.874343 6.107809 6.126122 5.915735 4.076245 2.786623 0.000000 4.622102 6.839365 2.406451 3.954731 3.164923 2.003337 3.701559 5.374406 1.031650 2.805717 6.831535 7.452805 9.456734 9.834290 2.561296 4.363498 2.055808 3.360955 2.662335 6.739001 3.125042 4.079869 5.509029 7.482108 3.123362 5.243535 8.888165 8.781096 2.779459 5.108982 3.932136 0.000000 4.363957 9.086346 4.724235 2.812947 5.984626 2.082964 5.388077 4.022322 3.202985 4.961543 4.882100 6.222720 7.764686 7.788828 2.196888 3.656234 2.762993 3.541967 1.101538 5.265544 4.350764 6.398884 3.771940 5.666347 4.064876 7.347236 7.015777 7.367568 3.099551 4.660948 4.406818 2.980964 0.000000 5.745121 10.351730 5.805070 2.684203 6.720041 2.152886 6.588343 4.651367 4.092927 6.207131 5.824430 6.341829 8.025897 8.391342 2.190289 4.057856 3.511947 4.354695 1.104860 5.676366 5.834355 7.578142 4.800676 6.285575 5.330867 8.683790 7.506483 7.471096 2.558344 4.793603 5.395666 3.678099 1.797749 0.000000 2.989588 5.739256 2.755291 5.365276 4.320803 4.037154 3.322498 5.563944 2.806952 2.140195 6.093630 7.994761 9.453108 9.169826 4.493971 5.240901 3.515495 4.073367 4.261711 6.919187 1.104357 3.422256 5.011206 7.156403 2.173183 3.973354 8.549032 9.149303 5.264348 6.216991 4.097443 3.020042 3.670129 5.301137 0.000000 2.895137 4.467408 3.539784 7.110845 4.723193 5.284343 4.156321 7.288582 4.159115 2.134915 7.655482 9.702878 11.093937 10.669081 6.141525 6.971658 5.135582 5.715602 5.817033 8.619451 1.106285 2.645189 6.668955 8.781877 2.176316 2.983779 10.142744 10.836183 6.796692 7.909035 5.586206 4.225651 5.265397 6.830680 1.774833 0.000000 5.751926 2.984168 2.947190 7.850391 2.399650 5.838273 4.054036 8.640820 4.170435 2.121898 9.832637 10.698888 12.625401 12.836247 6.598884 7.743630 5.523648 6.308946 6.772573 9.979043 3.423268 1.101005 8.604521 10.611314 4.009517 2.178465 11.997107 11.993867 6.695747 8.347655 6.156667 4.169517 6.820243 7.796016 4.245631 3.702525 0.000000 4.450765 2.935686 3.704335 8.226175 3.867414 5.813967 4.780435 8.900517 4.663628 2.106732 9.733860 11.174008 12.895792 12.794368 6.980136 8.212665 6.001870 6.831745 6.793940 10.276433 2.634056 1.104575 8.590433 10.703877 3.003192 2.178469 12.102855 12.424057 7.270221 8.991706 6.733718 4.509227 6.622746 7.797600 3.692625 2.558294 1.782990 0.000000 5.671953 9.393134 5.153773 3.351305 6.771173 4.970666 4.855670 2.184444 4.297693 5.743887 2.159359 4.579117 5.602168 5.269344 3.761696 2.899652 3.433144 2.948563 3.885978 3.286192 5.084086 7.165830 1.087006 3.231185 5.627733 7.516772 4.618333 5.512581 4.853910 3.902467 3.249100 4.801273 3.103998 4.455102 3.996022 5.639623 7.778637 7.631306 0.000000 2.433002 5.370697 4.272695 7.243507 4.907926 4.199669 5.559651 8.187193 4.285839 2.753201 8.852905 10.574905 12.192420 11.952074 5.974187 7.601572 5.448971 6.501035 5.282120 9.581449 2.204634 3.106424 7.741518 9.910714 1.100153 4.329778 11.320759 11.801272 6.355427 8.526674 6.747115 3.737237 5.036473 6.131999 3.105772 2.567161 3.695013 2.478718 6.719017 0.000000 2.431039 6.551189 3.731136 5.521154 4.650469 2.479171 5.011682 6.646171 3.057148 2.845643 7.448646 8.992764 10.651912 10.536970 4.270876 6.034718 3.980649 5.117889 3.471915 8.029823 2.211438 3.893239 6.289017 8.423936 1.099702 5.134210 9.834995 10.223392 4.721541 6.980486 5.580124 2.381285 3.263918 4.331384 2.510289 3.108132 4.371382 3.735311 5.326266 1.814344 0.000000 5.305743 2.431784 3.836106 8.534112 4.475370 7.119808 4.003977 8.505927 5.238906 2.799407 9.042244 10.705227 12.169279 11.902162 7.595643 8.086589 6.293487 6.639623 7.668375 9.761074 3.088413 2.214144 8.070909 10.024617 4.321787 1.100268 11.327803 11.832750 8.107166 8.833061 6.167110 5.559765 7.265886 8.752463 3.668254 2.458536 3.113950 2.561257 7.179642 4.334260 5.156101 0.000000 6.474238 2.434906 3.156116 8.228282 3.294732 7.172461 3.169022 8.305348 4.848471 2.843281 9.227977 10.277181 11.958205 12.028475 7.294367 7.672910 5.891972 6.163321 7.695113 9.520353 3.829451 2.205868 8.162320 10.003534 5.102170 1.100157 11.293472 11.451587 7.634160 8.236438 5.599723 5.320917 7.499477 8.795563 4.285384 3.680184 2.521645 3.107618 7.411827 5.140165 5.663480 1.806425 0.000000 7.460557 5.322058 2.301869 6.397415 0.991312 5.826917 2.799928 7.152157 3.386874 3.472847 8.846574 8.701856 10.856257 11.573267 5.419423 6.018237 4.238564 4.668664 6.290423 8.310833 4.856945 3.703293 7.587640 9.239752 5.693433 4.149986 10.524442 10.001846 5.303341 6.261038 4.424244 3.887882 6.587105 7.261263 5.032470 5.497267 3.146614 4.711779 7.095545 5.882813 5.571120 4.981500 3.541215 0.000000 5.198830 9.076045 5.075625 4.176479 5.558394 0.988119 6.313593 6.249713 3.546486 5.169540 7.598337 8.082183 9.996926 10.400710 2.922514 5.326686 3.751532 5.027448 2.050050 7.454267 5.079454 6.295861 6.407795 8.167630 4.284978 7.639827 9.481702 9.332414 2.778661 6.017462 5.935924 2.670611 2.861606 2.285302 4.981203 6.130584 6.325610 6.390474 5.824362 4.757549 3.187163 7.902276 7.875620 6.253680 0.000000 12.052772 14.548225 9.761239 5.854482 10.743898 9.606426 9.036362 4.549152 8.869695 11.131538 5.196564 2.094541 2.089861 4.452348 7.264422 5.152716 7.496825 6.438465 8.232230 3.253759 11.062287 12.469644 5.484608 3.808521 11.655899 12.725234 3.325883 1.093995 7.638005 4.502147 6.638777 9.500817 8.227513 8.179430 10.066310 11.757455 12.698127 13.233966 6.537816 12.668836 11.075601 12.671784 12.179699 10.521394 9.998372 0.000000 11.587165 15.136488 10.995838 7.636557 12.454978 10.709300 10.189279 5.590026 10.219659 11.879825 4.125026 4.796049 2.546640 1.017772 8.923317 6.972493 9.005001 7.987958 9.294683 4.482819 11.285427 13.235513 5.352694 3.358094 11.871294 13.294777 2.064035 3.907767 9.741267 7.038512 8.047145 10.807475 8.759167 9.281427 10.181312 11.673368 13.813715 13.797036 6.282106 12.969365 11.546555 12.864413 12.963691 12.469202 11.330600 4.562648 0.000000 9.975095 13.785714 9.843243 6.876231 11.407828 9.544130 9.111504 4.791346 9.099772 10.547251 2.822750 4.849162 3.288331 1.017636 8.001681 6.252763 7.998331 7.081051 8.198638 4.054106 9.823840 11.892292 4.159264 2.657767 10.386227 11.954481 2.073246 4.426727 8.937361 6.585529 7.140013 9.650053 7.518194 8.277397 8.724084 10.147661 12.550739 12.377789 4.927631 11.482451 10.137707 11.451849 11.720996 11.526416 10.241834 5.351463 1.772546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2301607 0.0573422 0.0551785</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= 320 320 320 320 320 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 24310 NPrTT= 120940 LenC2= 18282 LenP2D= 53676.</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= 344 RedAO= T EigKep= 1.49D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 312 312 312 312 312 MxSgAt= 48 MxSgA2= 48.</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">-2488.60125743258</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2488.46162746247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139629970108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2488.92921061528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.467583152810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.00414323014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074932614863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.16480124791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160658017768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17153891883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006737670918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17464004710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003101128275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17526193959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000621892488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17532936739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067427796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17533471818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005350797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551254522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177827034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551709930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004554078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551416546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002933841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551790942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003743961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551800231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551800544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551800561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551800572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.17551800575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2489.17551801</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.480953696677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.246656310910e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.196175462448e+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">IVT=      377782 IEndB=      377782 NGot=   939524096 MDV=   939281635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281635 LenY=   939162858</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.78517662e+00 1.36362477e+00 -5.92757579e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 17 15 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027789232 0.011188267 0.026014241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034077096 -0.011560009 0.012262801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040124191 0.109673799 -0.004317963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011222834 0.006010461 -0.007594914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028842166 -0.004767811 -0.025099676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027994353 0.008824781 -0.001281954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064082520 -0.109629270 0.010488866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007235468 -0.007170923 0.012872685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602191 0.008997847 0.008148739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004625618 -0.012756373 0.006905009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001466754 0.002028720 0.009060096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012212125 0.001475752 -0.005742142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000836180 0.000699649 0.002513900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320800 -0.000269049 -0.003535632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001191026 -0.002269270 -0.000417537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010213334 0.002247394 0.000726623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106409 0.015372535 -0.011094664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009028867 -0.012421211 -0.000245480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008157381 -0.003070056 0.006593843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012326368 -0.002277570 0.009872758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765123 0.004378071 0.002302357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013105005 0.013694222 -0.005408785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011356644 -0.007074403 -0.020191698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006221101 -0.000862053 -0.013916192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022740171 0.001346179 -0.021624703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030967933 -0.000591310 -0.008368193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003735822 -0.001079984 -0.004493432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998761 0.000280163 0.004266963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007546176 0.002865663 0.003355830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002680947 -0.002607381 0.012907401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003822442 -0.002771212 0.000630430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003550631 -0.014596970 0.001295346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005733902 -0.001627151 -0.005861150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003636912 -0.000973203 -0.001195280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004962924 0.003044776 -0.003359399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000687564 0.001452198 -0.007234135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007408705 -0.002449495 0.008102646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004663612 -0.005036439 -0.003110643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002540691 0.000618780 0.002343041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673974 -0.002948516 0.000227716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493709 -0.006161763 0.005660070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001771449 0.002184069 -0.001603166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000416643 0.005642719 0.000712752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001465584 0.004957399 0.005985496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002358140 0.006194406 -0.004013138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351584 0.001427122 0.003456537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010016706 -0.001812530 -0.001051940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008204203 0.002178980 0.004055673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.109673799</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017119660</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21550222375</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553412261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031898863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553334040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000782208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553457836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001237960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553461323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553463064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553463194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553463206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21553463218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</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">-2489.21553463</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.480037126658e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.215199569691e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.039340455202e+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">IVT=      377782 IEndB=      377782 NGot=   939524096 MDV=   939281635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281635 LenY=   939162858</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">Fock matrices will be formed incrementally for  20 cycles.</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="344">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344</array>
                     <array dataType="xsd:string" dictRef="x:label" size="344">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="344">-100.697849 -100.696031 -76.528737 -18.813424 -18.811769 -18.788939 -18.759274 -14.066988 -14.052241 -14.051755 -14.023821 -14.007916 -14.001211 -13.995044 -10.010972 -9.994255 -9.986937 -9.981857 -9.977881 -9.975351 -9.972027 -9.969905 -9.967724 -9.966690 -9.963012 -9.959683 -9.936984 -9.914414 -9.176440 -9.174641 -7.002149 -7.000412 -6.988668 -6.988380 -6.986824 -6.986546 -6.497989 -4.714867 -4.713835 -4.713513 -0.980679 -0.978363 -0.971050 -0.949829 -0.909781 -0.901740 -0.874544 -0.866085 -0.861167 -0.827541 -0.791549 -0.785176 -0.775636 -0.733600 -0.721250 -0.701331 -0.700733 -0.671911 -0.649503 -0.612935 -0.609475 -0.594066 -0.592883 -0.587354 -0.556168 -0.547254 -0.534377 -0.527319 -0.507868 -0.497702 -0.496468 -0.490727 -0.481361 -0.466145 -0.458351 -0.455987 -0.446166 -0.440161 -0.435289 -0.431402 -0.418923 -0.414648 -0.410692 -0.403042 -0.401877 -0.397339 -0.389384 -0.385237 -0.376665 -0.372341 -0.363334 -0.360134 -0.356292 -0.354008 -0.346799 -0.345489 -0.332702 -0.326170 -0.318809 -0.308430 -0.300843 -0.281435 -0.271589 -0.266625 -0.263307 -0.262604 -0.261901 -0.260611 -0.257956 -0.255767 -0.244609 -0.233329 -0.230143 -0.229130 -0.214334 -0.200946 -0.197949 -0.062706 -0.059314 -0.047344 -0.038865 -0.031391 -0.028005 -0.021160 -0.011569 0.008120 0.032158 0.038728 0.043725 0.054832 0.062063 0.065903 0.069808 0.080079 0.084854 0.090840 0.094693 0.095854 0.101701 0.103415 0.105223 0.110008 0.111160 0.121069 0.127662 0.128880 0.132957 0.136967 0.145534 0.149851 0.159447 0.162354 0.164723 0.169410 0.177368 0.181809 0.183718 0.186622 0.192582 0.196492 0.201636 0.216345 0.220887 0.225703 0.231163 0.235705 0.240337 0.248365 0.250436 0.255124 0.262188 0.264816 0.272745 0.274284 0.277167 0.287367 0.289156 0.294717 0.298142 0.301887 0.310451 0.314934 0.318724 0.326213 0.328695 0.342271 0.344909 0.346074 0.354329 0.358397 0.364988 0.371957 0.377491 0.381053 0.383096 0.392662 0.393738 0.403545 0.415396 0.418123 0.423995 0.426269 0.435050 0.443353 0.450268 0.458228 0.468084 0.473367 0.480582 0.486312 0.509380 0.510173 0.517318 0.519772 0.535098 0.555925 0.558737 0.573538 0.578296 0.580644 0.595121 0.597873 0.602458 0.617360 0.625800 0.627471 0.638472 0.647964 0.651138 0.661537 0.661608 0.678251 0.686913 0.689428 0.699927 0.701970 0.708645 0.710868 0.717956 0.721050 0.725698 0.744601 0.754724 0.772011 0.780583 0.786708 0.799947 0.813160 0.820096 0.829734 0.831161 0.840610 0.847896 0.851838 0.859019 0.867836 0.874447 0.886446 0.895477 0.897663 0.915163 0.927759 0.938150 0.951832 0.954902 0.962485 0.976225 0.988168 0.996323 1.005463 1.026037 1.034586 1.037676 1.051272 1.061960 1.074917 1.083623 1.098261 1.119561 1.133577 1.139928 1.143469 1.160377 1.167277 1.171085 1.205722 1.212422 1.227648 1.243573 1.272824 1.311444 1.320322 1.339119 1.358528 1.399081 1.433605 1.439230 1.471621 1.483133 1.544483 1.545706 1.608412 1.648665 1.786022 4.639240 4.700254 4.782788 5.895500 5.896324 5.897834 5.900291 5.912532 5.915922 6.249723 8.633933 8.665883 22.328616 22.376538 22.442402 22.459818 22.482453 22.497365 22.505640 22.531029 22.572578 22.575905 22.594691 22.608557 22.701180 22.708460 31.450195 31.450782 31.471640 31.494561 31.521209 31.545108 31.565892 41.420678 41.430118 41.496885 41.540423 166.612641 217.504775 217.541522</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="344">137.017162 137.017151 106.133592 29.119441 29.117652 29.117386 29.118684 22.043826 22.048534 22.044987 22.045893 22.047273 22.046250 22.046371 15.960197 15.956591 15.957878 15.958827 15.956457 15.952833 15.955187 15.958867 15.957343 15.957825 15.958596 15.956630 15.951129 15.953764 21.398421 21.398399 20.479920 20.479812 20.497427 20.497830 20.497466 20.497850 15.609244 14.675122 14.672725 14.677096 2.385330 2.411736 2.389057 2.002316 2.489685 1.860030 2.187506 2.037015 1.957852 2.063974 2.129702 2.246304 2.505617 1.939683 1.732945 2.129274 1.850136 2.122489 1.799700 2.037458 1.738601 1.665451 1.707409 1.644987 1.610512 1.597675 1.684001 1.477630 1.507767 1.696909 1.471539 1.394889 1.532906 1.488437 1.514681 1.650529 1.477843 1.383065 1.339646 1.219881 1.504779 1.405925 1.360563 1.584929 2.018936 1.473743 1.504089 1.341645 1.560669 1.942171 1.687808 1.752519 1.396970 1.599080 1.400841 1.820956 1.781678 1.850958 1.366685 2.123428 2.242149 2.228763 2.204810 2.329497 2.279954 2.070725 2.235507 2.257900 1.872102 2.151705 1.654591 1.986111 1.976449 2.081140 1.578687 1.898559 1.671741 1.857865 2.770393 2.037084 1.967808 2.547233 2.523722 1.930177 1.857300 2.260493 2.374205 2.186419 1.860350 1.755184 1.441864 1.197054 1.269554 1.472341 1.559313 1.581099 1.714707 1.723455 1.930169 1.716166 2.068311 1.555224 1.457104 1.585723 1.599318 1.675161 1.508258 1.287437 1.729762 1.843431 1.520107 1.619803 1.540021 1.454685 1.466293 1.563719 1.667091 1.628506 1.793524 1.564375 1.562832 1.562392 1.615422 2.016176 2.061305 1.555259 1.387655 1.284067 1.572831 1.508012 1.423103 1.631326 1.757524 1.674362 1.500298 1.698329 1.459941 1.531744 1.684614 1.626510 1.517946 1.724941 1.838626 1.794066 1.799444 2.169336 2.199591 2.229820 2.294653 2.055136 2.139794 2.211836 2.307297 2.237634 1.965841 2.045302 2.297438 1.939586 2.347296 2.135217 2.525838 2.074010 2.143158 2.059897 1.934004 2.546087 2.279280 2.772224 2.354921 1.635328 2.436221 2.105000 2.302677 2.472036 2.217913 2.597327 2.204252 3.353563 2.600352 2.251854 2.701621 2.652141 2.723463 2.755950 2.326683 2.568149 2.639225 2.346800 2.636148 2.548070 2.174211 2.324740 2.629253 2.863042 2.619035 2.623660 2.874364 2.824326 2.539347 2.777403 2.530081 2.843482 2.767363 2.712171 2.803999 2.708269 2.597371 2.795699 2.881420 2.650612 2.903935 2.880016 2.941584 2.750563 2.982616 2.716184 2.786661 2.917031 2.930843 2.925197 2.842502 2.753327 2.640555 3.054678 2.753169 2.989876 2.966505 2.944344 2.871014 2.816385 3.038497 2.779457 2.823209 2.817704 2.908698 2.768712 2.968916 2.815638 2.787300 2.729858 2.814532 2.990842 2.713846 2.968127 2.784641 2.965238 2.998966 3.062593 2.929674 3.307719 3.152858 3.447298 3.383340 3.522761 3.122547 3.734088 3.785349 4.013373 3.805278 4.276911 4.558429 4.541230 4.827851 5.199497 11.479850 11.513682 11.489465 16.529834 16.528893 16.524131 16.533083 16.569784 16.564585 25.443700 34.751225 34.768138 57.407677 57.406323 57.409223 57.401404 57.407451 57.397946 57.404439 57.392896 57.377109 57.396910 57.397123 57.384961 57.393875 57.395018 80.071637 80.072187 80.073204 80.072549 80.070134 80.070522 80.068738 105.851958 105.852435 105.847515 105.843524 431.481282 561.688995 561.729127</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.480037126658D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27116.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T15:42:44.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl P O O O O N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.007483 -0.003393 1.295602 -0.237584 -0.680548 -0.474536 -0.578782 -0.162071 -0.770237 -0.467556 -0.085197 -0.041651 -0.067677 -0.608011 -0.181081 -0.137718 0.362070 -0.381991 -0.400907 0.144092 -0.323242 -0.347929 -0.176192 -0.098077 -0.636091 -0.601129 0.154331 -0.365047 0.249012 0.269301 0.327847 0.356371 0.247419 0.255902 0.263355 0.252656 0.286550 0.244651 0.272295 0.276553 0.333981 0.264167 0.294357 0.407875 0.368651 0.237720 0.329917 0.339453</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               delimiter="|"
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                               size="344">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
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               </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl P O O O O N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.58562920e-01 1.33334521e+00 -7.77016326e-01</array>
                  </module>
               </property>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2489.2155346</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.578E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.768E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.3438788,3.1363644,10.2075144,-6.9311075,17.8745891,-6.92089</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20Cl2N7O4P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9585629 1.3333452 -0.7770163</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020153 -0.000009134 0.000008043</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        id="a2"
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                        z3="-1.19503304"/>
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                        x3="-2.19351582"
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                        id="a16"
                        x3="1.69988775"
                        y3="-0.00725046"
                        z3="-1.2253101"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.62702898"
                        y3="0.35762948"
                        z3="-1.28932845"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.31737543"
                        y3="-0.58360644"
                        z3="-1.013422"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.41590653"
                        y3="2.89173822"
                        z3="-0.92396628"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.93974623"
                        y3="-0.36565215"
                        z3="-0.06826115"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.85208128"
                        y3="0.40824473"
                        z3="1.32568763"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.65378663"
                        y3="-0.86915258"
                        z3="0.07173848"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.23843918"
                        y3="0.18773228"
                        z3="1.29678076"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.36438926"
                        y3="-0.25787824"
                        z3="1.28198285"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.19272308"
                        y3="1.90062408"
                        z3="1.18006762"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.75814783"
                        y3="-2.22722108"
                        z3="0.78982521"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.7428875"
                        y3="-0.51847377"
                        z3="1.53674106"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.0123974"
                        y3="-0.92138931"
                        z3="-0.77095904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.19303168"
                        y3="1.84821061"
                        z3="-2.82123905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.28384319"
                        y3="-0.4667553"
                        z3="-2.04536915"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.13705341"
                        y3="-1.60571463"
                        z3="-0.6817951"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.47449967"
                        y3="1.25751425"
                        z3="-1.34768062"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33956465"
                        y3="2.69420027"
                        z3="0.15702271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.20943888"
                        y3="3.76666675"
                        z3="-1.17726036"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76763644"
                        y3="0.29113899"
                        z3="1.49851744"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.36425302"
                        y3="-0.00660019"
                        z3="2.21419717"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.97963468"
                        y3="-0.96961576"
                        z3="-0.97513389"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.314617"
                        y3="-0.13322217"
                        z3="0.56346534"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.22448948"
                        y3="0.43493576"
                        z3="1.60072068"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.26517946"
                        y3="2.06917415"
                        z3="1.00184133"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.58018593"
                        y3="2.4074336"
                        z3="0.42027306"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45847574"
                        y3="-2.17742485"
                        z3="1.84732544"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.19737126"
                        y3="-3.01816511"
                        z3="0.26993792"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.7039618"
                        y3="-2.12655374"
                        z3="-2.81469554"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.94773526"
                        y3="3.80997132"
                        z3="-1.93047175"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.70233409"
                        y3="-1.19182024"
                        z3="-1.57574389"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.26999684"
                        y3="-0.65079646"
                        z3="2.91900969"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.68819983"
                        y3="-0.20938514"
                        z3="3.58608786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.0740609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000191963</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-Oct-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20Cl2N7O4P)]</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="-3.80052"
                        y3="2.76902"
                        z3="2.81415"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-7.56405"
                        y3="-2.78004"
                        z3="0.79044"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.03425"
                        y3="-1.03959"
                        z3="-0.89934"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.46896"
                        y3="1.43242"
                        z3="-1.58934"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.01584"
                        y3="-1.33577"
                        z3="-2.3047"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.85512"
                        y3="3.15657"
                        z3="-1.19503"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.19352"
                        y3="-2.32641"
                        z3="-0.46561"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.56492"
                        y3="-0.08109"
                        z3="-0.04512"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.02659"
                        y3="0.33866"
                        z3="-1.20843"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.26794"
                        y3="-0.33603"
                        z3="0.10705"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.29012"
                        y3="0.09098"
                        z3="2.1277"/>
                  <atom elementType="N"
                        id="a12"
                        x3="4.71451"
                        y3="-0.6967"
                        z3="-1.13925"/>
                  <atom elementType="N"
                        id="a13"
                        x3="6.56092"
                        y3="-0.85101"
                        z3="0.48129"/>
                  <atom elementType="N"
                        id="a14"
                        x3="6.27975"
                        y3="-0.45152"
                        z3="2.79424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.02327"
                        y3="1.65997"
                        z3="-1.74693"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.69989"
                        y3="-0.00725"
                        z3="-1.22531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.62703"
                        y3="0.35763"
                        z3="-1.28933"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.31738"
                        y3="-0.58361"
                        z3="-1.01342"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.41591"
                        y3="2.89174"
                        z3="-0.92397"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.93975"
                        y3="-0.36565"
                        z3="-0.06826"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.85208"
                        y3="0.40825"
                        z3="1.32569"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.65379"
                        y3="-0.86915"
                        z3="0.07174"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.23844"
                        y3="0.18773"
                        z3="1.29678"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.36439"
                        y3="-0.25788"
                        z3="1.28198"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.19272"
                        y3="1.90062"
                        z3="1.18007"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.75815"
                        y3="-2.22722"
                        z3="0.78983"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.74289"
                        y3="-0.51847"
                        z3="1.53674"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.0124"
                        y3="-0.92139"
                        z3="-0.77096"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.19303"
                        y3="1.84821"
                        z3="-2.82124"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.28384"
                        y3="-0.46676"
                        z3="-2.04537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.13705"
                        y3="-1.60572"
                        z3="-0.6818"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4745"
                        y3="1.25751"
                        z3="-1.34768"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.33957"
                        y3="2.6942"
                        z3="0.15702"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.20944"
                        y3="3.76667"
                        z3="-1.17726"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.76764"
                        y3="0.29114"
                        z3="1.49852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.36425"
                        y3="-0.0066"
                        z3="2.2142"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.97964"
                        y3="-0.96962"
                        z3="-0.97513"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.31462"
                        y3="-0.13322"
                        z3="0.56347"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.22449"
                        y3="0.43494"
                        z3="1.60072"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.26518"
                        y3="2.06917"
                        z3="1.00184"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.58019"
                        y3="2.40743"
                        z3="0.42027"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.45848"
                        y3="-2.17742"
                        z3="1.84733"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.19737"
                        y3="-3.01817"
                        z3="0.26994"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.70396"
                        y3="-2.12655"
                        z3="-2.8147"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.94774"
                        y3="3.80997"
                        z3="-1.93047"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.70233"
                        y3="-1.19182"
                        z3="-1.57574"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.2700"
                        y3="-0.6508"
                        z3="2.91901"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.6882"
                        y3="-0.20939"
                        z3="3.58609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">432.0740609999998</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/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/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-10899.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=000191963-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">000191963</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 35 31 16 16 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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="48">3 3 1 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 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">0.000165 0.000051 0.099966 0.024964</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.703406e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3143.4025828063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">117</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">117</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="-3.800516"
                                 y3="2.769021"
                                 z3="2.814153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-7.564045"
                                 y3="-2.780044"
                                 z3="0.790442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.034251"
                                 y3="-1.039587"
                                 z3="-0.899339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.468964"
                                 y3="1.432416"
                                 z3="-1.589344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.015839"
                                 y3="-1.335769"
                                 z3="-2.304704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.855117"
                                 y3="3.156572"
                                 z3="-1.195033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.193516"
                                 y3="-2.326414"
                                 z3="-0.46561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.564916"
                                 y3="-0.081085"
                                 z3="-0.045115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.026595"
                                 y3="0.338659"
                                 z3="-1.208432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.267942"
                                 y3="-0.336025"
                                 z3="0.10705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.290119"
                                 y3="0.090982"
                                 z3="2.127698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="4.714513"
                                 y3="-0.696702"
                                 z3="-1.139251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="6.560921"
                                 y3="-0.851009"
                                 z3="0.481285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="6.279754"
                                 y3="-0.451516"
                                 z3="2.794242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.023274"
                                 y3="1.659965"
                                 z3="-1.746927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.699888"
                                 y3="-0.00725"
                                 z3="-1.22531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.627029"
                                 y3="0.357629"
                                 z3="-1.289328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.317375"
                                 y3="-0.583606"
                                 z3="-1.013422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.415907"
                                 y3="2.891738"
                                 z3="-0.923966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.939746"
                                 y3="-0.365652"
                                 z3="-0.068261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.852081"
                                 y3="0.408245"
                                 z3="1.325688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.653787"
                                 y3="-0.869153"
                                 z3="0.071738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.238439"
                                 y3="0.187732"
                                 z3="1.296781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.364389"
                                 y3="-0.257878"
                                 z3="1.281983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.192723"
                                 y3="1.900624"
                                 z3="1.180068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.758148"
                                 y3="-2.227221"
                                 z3="0.789825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.742887"
                                 y3="-0.518474"
                                 z3="1.536741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.012397"
                                 y3="-0.921389"
                                 z3="-0.770959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.193032"
                                 y3="1.848211"
                                 z3="-2.821239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.283843"
                                 y3="-0.466755"
                                 z3="-2.045369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.137053"
                                 y3="-1.605715"
                                 z3="-0.681795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4745"
                                 y3="1.257514"
                                 z3="-1.347681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.339565"
                                 y3="2.6942"
                                 z3="0.157023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.209439"
                                 y3="3.766667"
                                 z3="-1.17726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.767636"
                                 y3="0.291139"
                                 z3="1.498517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.364253"
                                 y3="-0.0066"
                                 z3="2.214197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.979635"
                                 y3="-0.969616"
                                 z3="-0.975134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.314617"
                                 y3="-0.133222"
                                 z3="0.563465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.224489"
                                 y3="0.434936"
                                 z3="1.600721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.265179"
                                 y3="2.069174"
                                 z3="1.001841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.580186"
                                 y3="2.407434"
                                 z3="0.420273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.458476"
                                 y3="-2.177425"
                                 z3="1.847325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.197371"
                                 y3="-3.018165"
                                 z3="0.269938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.703962"
                                 y3="-2.126554"
                                 z3="-2.814696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.947735"
                                 y3="3.809971"
                                 z3="-1.930472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.702334"
                                 y3="-1.19182"
                                 z3="-1.575744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.269997"
                                 y3="-0.650796"
                                 z3="2.91901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.6882"
                                 y3="-0.209385"
                                 z3="3.586088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.0740609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.003690 0.000000 5.374261 5.138442 0.000000 6.996050 10.247119 5.183228 0.000000 6.564934 4.925000 1.739623 6.185277 0.000000 4.473069 8.472153 4.368700 3.765330 5.106977 0.000000 6.269191 5.534079 1.597147 5.367061 2.772094 5.541634 0.000000 7.537721 10.515626 5.744484 2.424137 7.070100 5.598341 5.278351 0.000000 5.023410 6.662219 1.735071 3.682435 2.821810 2.823157 2.771689 4.755151 0.000000 4.145866 4.159874 1.740635 6.238367 2.622899 4.440200 2.931353 6.839305 2.685019 0.000000 7.610533 11.306809 7.102028 4.351144 8.663650 6.849222 6.529878 2.297094 6.281604 7.835154 0.000000 10.007315 12.602659 7.760056 3.907597 8.830953 7.616487 7.129559 2.489354 6.820506 9.075674 3.649973 0.000000 11.220796 14.259433 9.695824 5.952274 10.948268 9.471032 8.928247 4.103405 8.832660 10.847559 3.781027 2.461538 0.000000 10.582254 14.180551 10.036885 6.775598 11.523037 9.752371 9.270285 4.690329 9.254254 10.885230 3.110708 4.240573 2.363984 0.000000 6.054323 9.149827 4.165867 1.471948 5.059641 2.464300 4.737842 3.519569 2.497557 5.082887 5.305347 5.284967 7.349200 8.013995 0.000000 7.367455 9.877859 4.856341 1.502826 5.966539 4.759070 4.595026 1.465123 3.742541 6.123583 3.712297 3.093657 5.220540 6.109774 2.421306 0.000000 5.720523 7.892568 2.810520 2.374524 3.922068 3.057969 3.215040 3.453846 1.402030 3.960716 5.204922 5.446669 7.500833 8.064361 1.525900 2.356221 0.000000 6.545797 8.378248 3.384425 2.392110 4.583656 4.329161 3.105165 2.498317 2.526420 4.726720 4.377089 4.400392 6.425537 7.075713 2.378684 1.512754 1.361597 0.000000 5.044222 9.284621 4.723521 2.474891 5.721692 1.488267 5.531645 4.300623 3.032070 5.130265 5.558014 6.264540 8.041083 8.356692 1.545124 3.601601 2.569002 3.552988 0.000000 8.834373 11.785748 7.055602 3.413430 8.320705 6.874308 6.451308 1.404162 6.115004 8.209614 2.335116 1.362673 2.721788 3.698234 4.718029 2.546405 4.782214 3.749987 5.505864 0.000000 2.791317 4.922434 2.777734 6.153036 4.030899 4.230272 3.665780 6.580000 3.123941 1.487265 7.194088 8.982392 10.522801 10.273749 5.101582 6.124099 4.152328 4.882578 4.799580 7.953275 0.000000 4.918512 2.795912 2.798930 7.667463 2.923710 5.678122 3.792865 8.257226 4.031646 1.485274 9.227258 10.440205 12.221585 12.247279 6.475570 7.516764 5.350308 6.075680 6.524654 9.607757 2.539740 0.000000 6.740508 10.254402 5.842133 3.235900 7.376160 5.637406 5.391584 1.406959 4.948675 6.634966 1.343806 3.584329 4.519720 4.356978 4.042101 2.586310 3.863642 3.102013 4.391915 2.250338 6.094579 8.056362 0.000000 8.841682 12.202068 7.753006 4.414193 9.179019 7.515074 7.095001 2.242888 6.884962 8.712274 1.411026 2.485463 2.411986 2.448070 5.630071 3.667274 5.648428 4.664044 6.134943 1.419541 8.243543 10.109510 2.172199 0.000000 1.891606 5.781546 3.782966 6.320092 4.759114 3.561308 4.957110 7.148002 3.582845 2.481859 7.756657 9.563692 11.122079 10.854073 5.138078 6.644448 4.603577 5.596765 4.435494 8.534131 1.537673 3.321862 6.656385 8.825740 0.000000 5.735212 1.888618 3.418094 8.443017 3.661480 6.939635 3.780550 8.635764 4.949875 2.502702 9.435842 10.758274 12.399541 12.332149 7.414187 8.038118 6.110050 6.547148 7.594759 9.912159 3.296350 1.539769 8.368656 10.324063 4.431924 0.000000 10.174279 13.518362 9.123826 5.643119 10.519382 8.871202 8.382395 3.576741 8.284655 10.114050 2.595523 2.872325 1.376135 1.368948 6.945649 4.923019 7.023536 5.995311 7.457571 2.418823 9.641927 11.495799 3.582941 1.425857 10.232087 11.651245 0.000000 11.079956 13.791749 9.048331 5.181982 10.153305 8.871718 8.330927 3.621890 8.148895 10.334356 4.103402 1.367708 1.368922 3.605956 6.594353 4.431684 6.781340 5.710180 7.475723 2.257988 10.172108 11.696697 4.443924 2.714912 10.766371 11.945165 2.358062 0.000000 6.754219 9.423206 4.483927 2.110138 5.001839 2.668123 5.194075 4.362949 2.870862 5.472719 6.301759 5.778379 7.988012 8.872391 1.111922 3.094006 2.181041 3.072857 2.176756 5.436905 5.714818 6.750795 5.062344 6.483990 5.657803 7.785849 7.734877 7.098005 0.000000 8.432356 10.505904 5.470251 2.116326 6.364624 5.566198 5.099089 2.056395 4.464194 6.897527 4.328758 2.604243 4.982472 6.276095 3.118041 1.106637 3.118394 2.223863 4.452603 2.580929 7.055439 8.224964 3.405933 3.929831 7.612742 8.706962 4.979877 3.966475 3.477923 0.000000 6.845759 7.928016 3.228776 3.439167 4.466902 5.187633 2.449019 2.936729 2.956232 4.651706 4.551248 4.689212 6.571789 7.151768 3.436876 2.300642 2.192633 1.089587 4.537785 4.046561 4.898899 5.885929 3.398093 4.852160 5.874343 6.107809 6.126122 5.915735 4.076246 2.786624 0.000000 4.622103 6.839365 2.406451 3.954731 3.164923 2.003337 3.701559 5.374406 1.031651 2.805716 6.831536 7.452806 9.456734 9.834291 2.561296 4.363498 2.055808 3.360955 2.662335 6.739001 3.125042 4.079869 5.509030 7.482109 3.123363 5.243535 8.888165 8.781096 2.779459 5.108982 3.932136 0.000000 4.363957 9.086346 4.724235 2.812948 5.984625 2.082965 5.388077 4.022322 3.202985 4.961543 4.882101 6.222720 7.764687 7.788828 2.196889 3.656234 2.762993 3.541966 1.101538 5.265544 4.350763 6.398884 3.771940 5.666347 4.064875 7.347235 7.015776 7.367568 3.099551 4.660948 4.406819 2.980964 0.000000 5.745121 10.351731 5.805070 2.684203 6.720041 2.152887 6.588344 4.651368 4.092928 6.207131 5.824431 6.341829 8.025897 8.391342 2.190290 4.057856 3.511948 4.354695 1.104860 5.676366 5.834354 7.578142 4.800677 6.285575 5.330867 8.683790 7.506483 7.471096 2.558344 4.793603 5.395666 3.678100 1.797749 0.000000 2.989588 5.739257 2.755291 5.365275 4.320802 4.037154 3.322498 5.563943 2.806951 2.140195 6.093630 7.994761 9.453107 9.169826 4.493970 5.240901 3.515494 4.073366 4.261710 6.919186 1.104357 3.422257 5.011205 7.156402 2.173183 3.973354 8.549031 9.149302 5.264347 6.216991 4.097442 3.020042 3.670128 5.301137 0.000000 2.895137 4.467409 3.539784 7.110845 4.723193 5.284342 4.156321 7.288582 4.159115 2.134916 7.655483 9.702878 11.093937 10.669081 6.141525 6.971658 5.135581 5.715602 5.817032 8.619451 1.106284 2.645189 6.668955 8.781876 2.176315 2.983779 10.142743 10.836183 6.796692 7.909034 5.586206 4.225651 5.265396 6.830680 1.774833 0.000000 5.751927 2.984169 2.947190 7.850391 2.399650 5.838273 4.054037 8.640820 4.170436 2.121898 9.832638 10.698889 12.625402 12.836247 6.598885 7.743630 5.523648 6.308946 6.772573 9.979044 3.423269 1.101004 8.604522 10.611314 4.009517 2.178464 11.997107 11.993867 6.695747 8.347655 6.156666 4.169517 6.820243 7.796016 4.245632 3.702525 0.000000 4.450766 2.935687 3.704335 8.226174 3.867414 5.813966 4.780435 8.900517 4.663628 2.106733 9.733861 11.174008 12.895792 12.794368 6.980136 8.212666 6.001869 6.831745 6.793939 10.276432 2.634057 1.104575 8.590433 10.703877 3.003192 2.178469 12.102855 12.424056 7.270220 8.991706 6.733718 4.509227 6.622745 7.797600 3.692625 2.558294 1.782990 0.000000 5.671953 9.393135 5.153774 3.351306 6.771173 4.970666 4.855670 2.184445 4.297692 5.743887 2.159360 4.579118 5.602169 5.269345 3.761697 2.899652 3.433144 2.948564 3.885977 3.286193 5.084085 7.165830 1.087007 3.231185 5.627733 7.516771 4.618334 5.512581 4.853910 3.902467 3.249100 4.801274 3.103998 4.455102 3.996021 5.639623 7.778637 7.631305 0.000000 2.433002 5.370697 4.272695 7.243506 4.907925 4.199668 5.559651 8.187192 4.285839 2.753201 8.852905 10.574904 12.192419 11.952073 5.974187 7.601572 5.448970 6.501033 5.282119 9.581448 2.204633 3.106425 7.741518 9.910713 1.100153 4.329778 11.320758 11.801271 6.355426 8.526673 6.747114 3.737236 5.036472 6.131999 3.105771 2.567160 3.695013 2.478718 6.719016 0.000000 2.431039 6.551190 3.731136 5.521154 4.650469 2.479170 5.011682 6.646171 3.057148 2.845643 7.448647 8.992764 10.651912 10.536970 4.270877 6.034718 3.980650 5.117889 3.471915 8.029822 2.211438 3.893240 6.289017 8.423936 1.099703 5.134210 9.834995 10.223392 4.721540 6.980486 5.580124 2.381285 3.263918 4.331384 2.510289 3.108132 4.371382 3.735311 5.326266 1.814344 0.000000 5.305744 2.431784 3.836105 8.534112 4.475369 7.119808 4.003977 8.505927 5.238906 2.799407 9.042245 10.705227 12.169279 11.902162 7.595643 8.086589 6.293486 6.639623 7.668375 9.761074 3.088414 2.214143 8.070909 10.024617 4.321787 1.100268 11.327803 11.832750 8.107166 8.833061 6.167110 5.559765 7.265886 8.752463 3.668255 2.458536 3.113950 2.561257 7.179642 4.334260 5.156102 0.000000 6.474238 2.434907 3.156116 8.228282 3.294731 7.172460 3.169021 8.305347 4.848470 2.843281 9.227977 10.277181 11.958205 12.028474 7.294366 7.672911 5.891971 6.163320 7.695113 9.520352 3.829451 2.205867 8.162319 10.003533 5.102170 1.100157 11.293471 11.451587 7.634160 8.236437 5.599722 5.320916 7.499476 8.795563 4.285383 3.680184 2.521645 3.107619 7.411827 5.140165 5.663481 1.806424 0.000000 7.460558 5.322059 2.301869 6.397415 0.991312 5.826917 2.799928 7.152157 3.386875 3.472847 8.846575 8.701857 10.856258 11.573268 5.419423 6.018238 4.238565 4.668664 6.290423 8.310833 4.856946 3.703293 7.587641 9.239752 5.693434 4.149986 10.524442 10.001846 5.303341 6.261039 4.424244 3.887882 6.587105 7.261264 5.032470 5.497268 3.146614 4.711779 7.095546 5.882813 5.571121 4.981500 3.541216 0.000000 5.198831 9.076046 5.075625 4.176478 5.558394 0.988119 6.313592 6.249713 3.546487 5.169540 7.598338 8.082183 9.996926 10.400710 2.922515 5.326686 3.751532 5.027447 2.050050 7.454267 5.079454 6.295861 6.407794 8.167630 4.284978 7.639827 9.481702 9.332413 2.778660 6.017461 5.935924 2.670611 2.861606 2.285302 4.981203 6.130584 6.325610 6.390473 5.824362 4.757549 3.187163 7.902276 7.875619 6.253680 0.000000 12.052772 14.548225 9.761239 5.854482 10.743898 9.606426 9.036363 4.549152 8.869695 11.131538 5.196564 2.094541 2.089861 4.452348 7.264422 5.152715 7.496825 6.438465 8.232230 3.253760 11.062287 12.469645 5.484608 3.808522 11.655899 12.725234 3.325883 1.093995 7.638005 4.502147 6.638778 9.500817 8.227513 8.179430 10.066309 11.757455 12.698128 13.233966 6.537817 12.668836 11.075601 12.671784 12.179699 10.521394 9.998372 0.000000 11.587165 15.136489 10.995839 7.636558 12.454978 10.709300 10.189280 5.590026 10.219659 11.879825 4.125026 4.796049 2.546640 1.017772 8.923317 6.972493 9.005001 7.987959 9.294683 4.482819 11.285427 13.235514 5.352694 3.358095 11.871294 13.294777 2.064035 3.907768 9.741268 7.038513 8.047146 10.807475 8.759167 9.281427 10.181312 11.673368 13.813716 13.797036 6.282107 12.969364 11.546555 12.864413 12.963691 12.469203 11.330600 4.562649 0.000000 9.975095 13.785714 9.843243 6.876231 11.407828 9.544130 9.111505 4.791346 9.099771 10.547251 2.822749 4.849162 3.288332 1.017636 8.001681 6.252763 7.998331 7.081052 8.198638 4.054106 9.823840 11.892292 4.159264 2.657767 10.386227 11.954482 2.073246 4.426727 8.937361 6.585529 7.140014 9.650054 7.518194 8.277397 8.724084 10.147661 12.550740 12.377789 4.927631 11.482451 10.137707 11.451850 11.720996 11.526417 10.241834 5.351463 1.772546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20Cl2N7O4P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.900456"
                                 y3="3.634817"
                                 z3="-1.67915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.949923"
                                 y3="-2.073664"
                                 z3="-1.420818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="2.350878"
                                 y3="-1.161728"
                                 z3="0.681739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.26505"
                                 y3="0.753345"
                                 z3="2.057076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.355774"
                                 y3="-1.825339"
                                 z3="1.937165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.966124"
                                 y3="2.677964"
                                 z3="2.238903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.572335"
                                 y3="-2.293711"
                                 z3="-0.132733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.294921"
                                 y3="-0.266402"
                                 z3="0.113903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.277948"
                                 y3="0.003708"
                                 z3="1.389589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.540925"
                                 y3="-0.123313"
                                 z3="-0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-4.042914"
                                 y3="0.527159"
                                 z3="-1.907832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.403486"
                                 y3="-1.293525"
                                 z3="0.948084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-7.251147"
                                 y3="-1.035071"
                                 z3="-0.657693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.006359"
                                 y3="0.067529"
                                 z3="-2.734414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.831438"
                                 y3="0.993031"
                                 z3="2.289321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.426451"
                                 y3="-0.515049"
                                 z3="1.267384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.120226"
                                 y3="-0.072448"
                                 z3="1.460285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.018435"
                                 y3="-0.92943"
                                 z3="0.901045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.459948"
                                 y3="2.437939"
                                 z3="1.887269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.653662"
                                 y3="-0.612168"
                                 z3="0.036824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.080003"
                                 y3="0.937061"
                                 z3="-0.985375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.951835"
                                 y3="-0.572203"
                                 z3="-0.167667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.991603"
                                 y3="0.416601"
                                 z3="-1.078171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.092542"
                                 y3="-0.116933"
                                 z3="-1.219051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.346834"
                                 y3="2.327945"
                                 z3="-0.386476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.118761"
                                 y3="-1.637892"
                                 z3="-1.266453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.458077"
                                 y3="-0.354918"
                                 z3="-1.553337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.691089"
                                 y3="-1.458581"
                                 z3="0.517433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.617309"
                                 y3="0.853429"
                                 z3="3.371463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.981049"
                                 y3="-1.232143"
                                 z3="1.902083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.7897"
                                 y3="-1.790444"
                                 z3="0.273722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.680451"
                                 y3="0.856682"
                                 z3="1.807595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.533874"
                                 y3="2.577695"
                                 z3="0.797136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.126352"
                                 y3="3.16099"
                                 z3="2.391075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.001567"
                                 y3="0.824944"
                                 z3="-1.195159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.606018"
                                 y3="0.840436"
                                 z3="-1.953795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.289569"
                                 y3="-0.972405"
                                 z3="0.80083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.571718"
                                 y3="0.310835"
                                 z3="-0.404467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.993378"
                                 y3="0.795019"
                                 z3="-1.28294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.41077"
                                 y3="2.486715"
                                 z3="-0.155893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.715101"
                                 y3="2.546465"
                                 z3="0.486741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.809622"
                                 y3="-1.281297"
                                 z3="-2.260366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.601743"
                                 y3="-2.576895"
                                 z3="-1.018842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.087263"
                                 y3="-2.748817"
                                 z3="2.177562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.031175"
                                 y3="3.078257"
                                 z3="3.139966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.361066"
                                 y3="-1.996518"
                                 z3="1.194618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.986281"
                                 y3="-0.132761"
                                 z3="-2.922818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.433139"
                                 y3="0.569721"
                                 z3="-3.408807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a45" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 Cl 2 N 7 O 4 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">432.0740609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20Cl2N7O4P/c15-1-3-22(4-2-16)28(25,26)21-9-5-11(27-10(9)6-24)23-8-20-12-13(17)18-7-19-14(12)23/h5,7-8,10-11,21,24-25H,1-4,6,17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,21,22,18,19,28,23,17,15,16,24,27,20,1,2,14,13,12,11,9,10,8,6,5,7,4,3/E:(1,2)(3,4)(15,16)/CRV:5.3,7.3,8.3,9.3,12.3,13.3,14.3,18.2,19.2,20.2,26.1,28.4/rA:48ClClP4OOOO1NNNN2N2N2NCCC3C3CC3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s3;;s3;s3;;;;;s4;s4s8;s9s15;s16s17;s6s15;s8s12;s10;s10;s8s11;s11s20;s1s21;s2s22;s13s14s24;s12s13;s15;s16;s18;s9;s19;s19;s21;s21;s22;s22;s23;s25;s25;s26;s26;s5;s6;s28;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2301607 0.0573422 0.0551785</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= 24310 NPrTT= 120940 LenC2= 18282 LenP2D= 53676.</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= 344 RedAO= T EigKep= 1.49D-03 NBF= 344</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344</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= 311 312 312 312 312 MxSgAt= 48 MxSgA2= 48.</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">-2488.63805503974</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2488.31657200113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.321483038609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2488.81590681342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499334812288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.00915175616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193244942742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.18690739049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177755634326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.20759622250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020688832016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21381743638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006221213882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21533731005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001519873666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21549667407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000159364021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21550534266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008668593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551382797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008485304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551820202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004374056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551513775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003064268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551913513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003997375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551926709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551927725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551927764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551927771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2489.21551927773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2489.21551928</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.480037010263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.215199489752e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.039339785172e+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">IVT=      378346 IEndB=      378346 NGot=   939524096 MDV=   939281071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939281071 LenY=   939162294</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">Fock matrices will be formed incrementally for  20 cycles.</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523268 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 5.52D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.70D+02 2.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 6.50D-01 8.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 6.24D-04 2.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 1.80D-07 2.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 1.51D-11 2.96D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 2.86D-15 4.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 714 with 147 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 263.37 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">359.851 13.457 210.925 21.150 -18.478 219.346</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.011 51.291 367.285 68.095 -49.685 431.826</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">PT8383.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-19T16:17:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="117">-100.69784 -100.69604 -76.52875 -18.81342 -18.81177 -18.78895 -18.75931 -14.06698 -14.05228 -14.05177 -14.02382 -14.00791 -14.00121 -13.99504 -10.01097 -9.99425 -9.98694 -9.98185 -9.97788 -9.97534 -9.97203 -9.96992 -9.96773 -9.96669 -9.96302 -9.95968 -9.93698 -9.91442 -9.17643 -9.17465 -7.00214 -7.00042 -6.98866 -6.98837 -6.98683 -6.98656 -6.49800 -4.71488 -4.71385 -4.71353 -0.98068 -0.97836 -0.97105 -0.94983 -0.90980 -0.90174 -0.87456 -0.86610 -0.86116 -0.82754 -0.79154 -0.78518 -0.77564 -0.73360 -0.72125 -0.70133 -0.70073 -0.67192 -0.64950 -0.61294 -0.60947 -0.59407 -0.59288 -0.58735 -0.55617 -0.54726 -0.53438 -0.52732 -0.50787 -0.49771 -0.49647 -0.49073 -0.48136 -0.46614 -0.45836 -0.45599 -0.44617 -0.44016 -0.43529 -0.43141 -0.41892 -0.41465 -0.41069 -0.40304 -0.40188 -0.39734 -0.38939 -0.38524 -0.37666 -0.37234 -0.36334 -0.36014 -0.35629 -0.35401 -0.34680 -0.34550 -0.33271 -0.32617 -0.31881 -0.30843 -0.30085 -0.28144 -0.27160 -0.26662 -0.26331 -0.26260 -0.26190 -0.26062 -0.25796 -0.25578 -0.24461 -0.23333 -0.23017 -0.22913 -0.21434 -0.20094 -0.19795</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="227">-0.06271 -0.05933 -0.04735 -0.03886 -0.03140 -0.02801 -0.02116 -0.01156 0.00812 0.03213 0.03868 0.04371 0.05483 0.06206 0.06588 0.06979 0.08007 0.08484 0.09082 0.09467 0.09583 0.10170 0.10341 0.10522 0.11001 0.11116 0.12105 0.12765 0.12887 0.13294 0.13696 0.14552 0.14986 0.15945 0.16235 0.16471 0.16939 0.17736 0.18180 0.18372 0.18661 0.19258 0.19648 0.20161 0.21631 0.22087 0.22568 0.23115 0.23568 0.24034 0.24831 0.25045 0.25512 0.26218 0.26480 0.27275 0.27427 0.27714 0.28732 0.28913 0.29467 0.29811 0.30189 0.31043 0.31491 0.31872 0.32620 0.32868 0.34228 0.34490 0.34606 0.35432 0.35838 0.36502 0.37193 0.37748 0.38104 0.38310 0.39264 0.39374 0.40357 0.41540 0.41811 0.42399 0.42626 0.43505 0.44336 0.45025 0.45825 0.46804 0.47335 0.48060 0.48629 0.50939 0.51016 0.51728 0.51980 0.53511 0.55592 0.55875 0.57354 0.57829 0.58066 0.59512 0.59786 0.60246 0.61735 0.62580 0.62748 0.63847 0.64798 0.65115 0.66154 0.66162 0.67826 0.68692 0.68941 0.69992 0.70197 0.70865 0.71087 0.71795 0.72105 0.72570 0.74457 0.75472 0.77199 0.78058 0.78670 0.79997 0.81315 0.82009 0.82974 0.83117 0.84061 0.84790 0.85183 0.85899 0.86782 0.87443 0.88644 0.89547 0.89766 0.91516 0.92775 0.93815 0.95184 0.95491 0.96248 0.97622 0.98816 0.99631 1.00543 1.02602 1.03458 1.03767 1.05128 1.06198 1.07493 1.08364 1.09826 1.11956 1.13357 1.13994 1.14347 1.16037 1.16731 1.17107 1.20574 1.21243 1.22765 1.24357 1.27281 1.31145 1.32033 1.33909 1.35853 1.39906 1.43361 1.43920 1.47161 1.48314 1.54448 1.54570 1.60841 1.64863 1.78602 4.63923 4.70023 4.78276 5.89554 5.89633 5.89785 5.90031 5.91253 5.91592 6.24971 8.63393 8.66588 22.32862 22.37654 22.44239 22.45982 22.48245 22.49737 22.50565 22.53103 22.57257 22.57591 22.59469 22.60855 22.70117 22.70847 31.45019 31.45075 31.47165 31.49455 31.52121 31.54511 31.56590 41.42068 41.43012 41.49685 41.54041 166.61263 217.50478 217.54152</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl Cl P O O O O N N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.055829 -0.053647 1.327246 -0.271835 -0.650709 -0.484419 -0.585873 -0.156621 -0.840751 -0.540416 -0.089154 -0.045822 -0.064185 -0.610945 -0.142806 -0.093506 0.386705 -0.389120 -0.384776 0.161453 -0.283113 -0.306664 -0.189182 -0.103417 -0.580334 -0.562764 0.167911 -0.364149 0.235710 0.262521 0.326015 0.377919 0.241134 0.251687 0.255547 0.248549 0.290835 0.236459 0.270575 0.265684 0.306707 0.264338 0.288632 0.393718 0.371814 0.243143 0.332299 0.343435</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl P O O O O N N N N N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.055829 -0.053647 1.327246 -0.271835 -0.256991 -0.112605 -0.585873 -0.156621 -0.462832 -0.540416 -0.089154 -0.045822 -0.064185 0.064789 0.092904 0.169015 0.386705 -0.063105 0.108045 0.161453 0.220983 0.220630 0.081394 -0.103417 -0.007943 -0.009793 0.167911 -0.121006</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.96634319e-01 1.07678935e+00 1.15627230e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.59850622e+02 1.34565627e+01 2.10924570e+02 2.11500265e+01 -1.84781510e+01 2.19346082e+02</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">-5.5020 -3.2845 0.0012 0.0022 0.0025 2.2097 7.6795 14.1891 22.2153</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">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|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|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|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
