<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.81454"
                        y3="-2.20931"
                        z3="-1.58029"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.12623"
                        y3="3.43202"
                        z3="-2.45647"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="3.45904"
                        y3="-0.71184"
                        z3="2.72268"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.66982"
                        y3="-0.72719"
                        z3="-0.38143"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.51846"
                        y3="-0.19501"
                        z3="-1.48416"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.53086"
                        y3="0.42431"
                        z3="0.1486"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.52858"
                        y3="-1.27197"
                        z3="1.05085"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18632"
                        y3="1.21345"
                        z3="-0.93405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.32732"
                        y3="0.22214"
                        z3="1.37514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2162"
                        y3="-2.36981"
                        z3="-0.8318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20833"
                        y3="2.28974"
                        z3="-1.42186"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45812"
                        y3="-0.80636"
                        z3="1.24174"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.92449"
                        y3="-0.7467"
                        z3="1.11848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.99385"
                        y3="0.70932"
                        z3="1.51077"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.10665"
                        y3="1.68907"
                        z3="0.61735"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.11304"
                        y3="1.69571"
                        z3="-0.54101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.52095"
                        y3="0.58343"
                        z3="-1.79239"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7610"
                        y3="1.21275"
                        z3="1.67142"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.65728"
                        y3="-0.05582"
                        z3="2.22263"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.04686"
                        y3="-1.13938"
                        z3="1.95909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.30603"
                        y3="-3.01382"
                        z3="0.06136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.44259"
                        y3="-2.90509"
                        z3="-1.54863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.23623"
                        y3="2.8623"
                        z3="-0.58752"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.62029"
                        y3="1.86537"
                        z3="-2.03376"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.11139"
                        y3="-0.60229"
                        z3="0.37148"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.09752"
                        y3="-1.84725"
                        z3="1.15727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.47666"
                        y3="-1.37246"
                        z3="1.86007"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.44196"
                        y3="-0.92251"
                        z3="0.14081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.94295"
                        y3="0.90307"
                        z3="2.58117"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.15865"
                        y3="2.73534"
                        z3="0.88421"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.1491"
                        y3="1.51741"
                        z3="-0.45633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C8H16Cl3N2OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.4311609999999</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/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/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-32696.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=000245026.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">000245026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 35 31 16 14 14 12 12 12 12 12 12 12 12 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="31">34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 3 1 0 2 2 0 0 0 0 0 0 0 0 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="31">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 12 5 6 7 10 8 9 13 20 11 16 17 12 18 19 21 22 23 24 25 26 14 27 28 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7722 1.7938 1.79 1.4898 1.746 1.7566 1.9199 1.4915 1.4764 1.493 1.0366 1.5339 1.1162 1.1161 1.5344 1.1212 1.1156 1.1048 1.111 1.1053 1.1141 1.1071 1.1048 1.5095 1.1164 1.1201 1.3307 1.089 1.081 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 5 6 6 7 4 4 8 4 4 13 6 6 6 11 11 16 6 6 6 12 12 18 1 1 1 4 4 21 2 2 2 8 8 23 3 3 3 9 9 25 7 7 7 14 14 27 13 13 15 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 7 10 7 10 10 8 9 9 13 20 20 11 16 17 16 17 17 12 18 19 18 19 19 4 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 15 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">112.3858 115.8383 113.2587 107.0492 108.5489 98.7163 115.5181 122.2001 116.0036 112.6379 116.5864 110.4759 108.7778 109.747 113.0387 109.766 110.0397 105.4131 114.6549 107.8909 109.9522 109.277 109.98 104.5784 115.9639 108.718 107.8136 110.2805 106.8525 106.7961 107.6972 108.1392 107.8408 112.3266 112.4342 108.2269 107.745 108.0992 107.1886 112.3113 113.4297 107.8271 113.2082 107.1765 109.7066 110.1987 110.9167 105.2681 122.6544 115.1444 122.2011 123.4305 123.3405 113.2279</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 5 7 7 10 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 4 4 4 8 8 8 4 4 4 20 20 20 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 27 27 28 28 13 13 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">8 9 8 9 8 9 13 20 13 20 13 20 1 21 22 1 21 22 1 21 22 11 16 17 11 16 17 12 18 19 12 18 19 14 27 28 14 27 28 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 15 29 15 29 15 29 30 31 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-39.9131 169.0731 -168.1804 40.8058 86.1497 -64.8641 -17.4378 -146.6758 108.7971 -20.4408 -138.6435 92.1185 89.7159 -146.1959 -30.4854 -35.8377 88.2505 -156.039 -147.2031 -23.115 92.5956 75.7093 -164.1874 -46.8312 -131.4362 -11.3329 106.0233 76.1609 -161.8418 -48.3526 -74.7228 47.2746 160.7637 -75.216 163.0654 49.2688 57.1089 -64.6098 -178.4064 168.111 49.1434 -73.2254 48.0195 -70.9481 166.6831 -67.5555 173.4768 51.108 170.8817 51.9416 -70.6393 49.6413 -69.2988 168.1204 -64.6195 176.4404 53.8595 97.0703 -82.8174 -142.9218 37.1904 -26.7542 153.358 179.9172 -0.5076 -0.2029 179.3723</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 44910 LenC2= 8493 LenP2D= 25860.</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= 214 RedAO= T EigKep= 3.35D-03 NBF= 214</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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 15 out of a maximum of 161</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="87">0.00042 0.00223 0.00307 0.00332 0.00371 0.00447 0.00576 0.00688 0.00784 0.01002 0.01345 0.01630 0.03025 0.03115 0.04285 0.04711 0.04910 0.05223 0.05395 0.05502 0.05534 0.05655 0.05734 0.05789 0.05850 0.06356 0.06695 0.08041 0.08473 0.09052 0.09298 0.10230 0.12517 0.12771 0.13192 0.13290 0.14952 0.15646 0.15964 0.15995 0.16009 0.16041 0.16059 0.16104 0.16188 0.16291 0.18935 0.19039 0.21179 0.21826 0.21957 0.22189 0.22380 0.22518 0.22737 0.23307 0.24659 0.26283 0.26920 0.27256 0.28197 0.29122 0.29324 0.29757 0.30943 0.31472 0.31610 0.31918 0.31993 0.32028 0.32118 0.32409 0.32463 0.32581 0.32932 0.33156 0.33176 0.33240 0.34511 0.34988 0.35165 0.35339 0.36053 0.40313 0.41868 0.59548 0.67011</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.01534979D-08.</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">0.00242583 0.00000213 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000171 0.00000115 0.00000115</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">3.52625 3.57918 3.58078 3.02856 3.31910 3.28316 3.59025 2.80275 2.78117 2.80614 1.92857 2.90683 2.08877 2.08466 2.90875 2.09073 2.08852 2.08077 2.07741 2.07995 2.07672 2.07830 2.07837 2.87135 2.09309 2.08970 2.56277 2.08035 2.07095 2.07387 1.92417 2.00783 1.99152 1.88886 1.90731 1.73361 2.06405 2.14117 2.07254 2.11109 2.10871 2.05757 1.92877 1.89818 1.92350 1.92635 1.90714 1.87930 1.93948 1.91606 1.91255 1.91065 1.92207 1.86143 1.94686 1.86774 1.87270 1.94626 1.88435 1.94524 1.90594 1.84789 1.85498 1.96474 1.93857 1.94574 1.90271 1.84554 1.85031 1.96710 1.96863 1.92153 1.98038 1.87776 1.88768 1.92240 1.92412 1.86741 2.16702 2.02524 2.09086 2.12498 2.12043 2.03774 -0.33050 2.69791 -2.54030 0.48811 1.87162 -1.38316 -0.55874 2.46479 1.60156 -1.65810 -2.69235 0.33118 1.39409 -2.80187 -0.65932 -0.76890 1.31833 -2.82231 -2.74381 -0.65659 1.48596 1.46213 -2.70392 -0.64757 -1.57082 0.54631 2.60267 1.76960 -2.39742 -0.35856 -1.48570 0.63046 2.66932 -1.65137 2.50067 0.48910 1.60493 -0.52622 -2.53779 2.98952 0.94245 -1.25345 0.88917 -1.15790 2.92939 -1.17426 3.06186 0.86596 -3.13741 1.10228 -1.08707 1.02644 -1.01705 3.07679 -1.01480 -3.05829 1.03555 2.15146 -1.00225 -2.02558 1.10390 0.03126 -3.12245 3.12112 -0.01245 -0.00793 -3.14150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">-0.00006 -0.00002 -0.00002 0.00008 -0.00002 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">-0.00008 -0.00007 -0.00003 0.00011 0.00010 0.00011 0.00009 -0.00010 -0.00006 -0.00005 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 0.00014 0.00030 0.00019 -0.00030 -0.00031 -0.00001 -0.00016 0.00008 0.00014 -0.00027 0.00010 0.00012 0.00006 -0.00009 -0.00006 -0.00002 -0.00003 -0.00019 0.00028 -0.00005 0.00000 -0.00004 0.00000 0.00007 -0.00007 -0.00006 -0.00018 0.00015 0.00008 -0.00007 -0.00003 -0.00005 -0.00004 0.00007 0.00010 -0.00003 0.00002 -0.00001 -0.00004 -0.00001 0.00008 0.00004 -0.00019 0.00016 -0.00008 -0.00002 0.00009 -0.00003 0.00003 0.00000 -0.00011 -0.00006 0.00017 0.00152 0.00061 0.00124 0.00033 0.00165 0.00074 -0.00090 -0.00104 -0.00071 -0.00086 -0.00112 -0.00127 -0.00068 -0.00084 -0.00075 -0.00060 -0.00076 -0.00067 -0.00057 -0.00073 -0.00063 -0.00042 -0.00037 -0.00043 0.00046 0.00051 0.00046 0.00115 0.00122 0.00136 0.00024 0.00031 0.00044 0.00193 0.00213 0.00204 0.00210 0.00230 0.00221 -0.00010 0.00000 -0.00017 -0.00023 -0.00013 -0.00029 -0.00014 -0.00004 -0.00021 0.00004 0.00006 0.00000 -0.00020 -0.00018 -0.00024 -0.00017 -0.00016 -0.00022 -0.00012 -0.00018 -0.00039 -0.00045 -0.00034 -0.00040 -0.00017 -0.00005 -0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">-0.00019 -0.00004 -0.00003 0.00001 -0.00005 -0.00009 0.00003 -0.00005 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00005 0.00005 -0.00001 0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00002 0.00008 0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00001 -0.00001 -0.00010 0.00007 0.00000 -0.00017 0.00010 -0.00003 0.00007 0.00003 0.00008 -0.00010 0.00004 0.00004 0.00001 -0.00008 -0.00003 0.00007 0.00008 -0.00005 -0.00002 -0.00004 -0.00003 0.00006 0.00002 0.00005 -0.00003 -0.00007 -0.00001 -0.00008 0.00009 0.00002 0.00000 -0.00002 0.00005 0.00001 0.00013 -0.00004 -0.00008 -0.00009 -0.00005 0.00000 0.00005 0.00003 -0.00001 -0.00002 0.00040 0.00058 0.00040 0.00058 0.00044 0.00062 -0.00032 -0.00069 -0.00037 -0.00075 -0.00041 -0.00078 -0.00023 -0.00019 -0.00029 -0.00019 -0.00015 -0.00025 -0.00018 -0.00014 -0.00024 0.00006 -0.00008 -0.00009 -0.00011 -0.00025 -0.00026 0.00050 0.00054 0.00041 0.00068 0.00072 0.00059 0.00065 0.00066 0.00068 0.00103 0.00103 0.00106 -0.00009 -0.00018 -0.00010 0.00014 0.00005 0.00012 0.00008 -0.00001 0.00007 -0.00005 0.00004 0.00006 -0.00001 0.00008 0.00010 0.00006 0.00015 0.00016 0.00028 0.00030 0.00030 0.00033 0.00012 0.00015 0.00014 -0.00003 0.00011 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">-0.00027 -0.00011 -0.00006 0.00011 0.00005 0.00002 0.00012 -0.00015 -0.00004 -0.00009 0.00000 0.00003 0.00002 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00003 -0.00004 -0.00004 -0.00011 0.00017 0.00038 0.00020 -0.00033 -0.00034 0.00003 -0.00019 0.00009 0.00013 -0.00036 0.00018 0.00013 -0.00010 0.00001 -0.00009 0.00005 0.00000 -0.00010 0.00019 -0.00001 0.00004 -0.00003 -0.00008 0.00004 0.00000 0.00002 -0.00023 0.00013 0.00004 -0.00010 0.00004 -0.00004 0.00001 0.00005 0.00003 -0.00004 -0.00005 0.00008 -0.00002 -0.00001 0.00005 0.00009 -0.00017 0.00030 -0.00012 -0.00010 0.00000 -0.00008 0.00003 0.00005 -0.00007 -0.00008 0.00015 0.00192 0.00119 0.00164 0.00092 0.00209 0.00136 -0.00121 -0.00174 -0.00108 -0.00161 -0.00153 -0.00205 -0.00091 -0.00104 -0.00104 -0.00079 -0.00091 -0.00092 -0.00074 -0.00087 -0.00087 -0.00037 -0.00046 -0.00052 0.00035 0.00026 0.00020 0.00165 0.00176 0.00177 0.00092 0.00103 0.00104 0.00258 0.00279 0.00273 0.00312 0.00333 0.00327 -0.00019 -0.00018 -0.00027 -0.00009 -0.00008 -0.00017 -0.00006 -0.00005 -0.00014 -0.00001 0.00010 0.00005 -0.00020 -0.00010 -0.00014 -0.00011 -0.00001 -0.00005 0.00016 0.00013 -0.00008 -0.00012 -0.00021 -0.00025 -0.00003 -0.00008 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">3.52598 3.57908 3.58071 3.02867 3.31914 3.28318 3.59037 2.80260 2.78113 2.80605 1.92857 2.90686 2.08879 2.08468 2.90877 2.09077 2.08854 2.08078 2.07741 2.07994 2.07672 2.07830 2.07835 2.87134 2.09308 2.08974 2.56277 2.08032 2.07092 2.07383 1.92406 2.00800 1.99189 1.88905 1.90698 1.73327 2.06409 2.14098 2.07263 2.11122 2.10835 2.05775 1.92890 1.89807 1.92351 1.92626 1.90719 1.87929 1.93937 1.91625 1.91254 1.91069 1.92204 1.86135 1.94690 1.86774 1.87272 1.94604 1.88448 1.94529 1.90584 1.84792 1.85495 1.96475 1.93862 1.94577 1.90266 1.84548 1.85039 1.96708 1.96862 1.92159 1.98047 1.87759 1.88798 1.92229 1.92402 1.86742 2.16694 2.02527 2.09091 2.12491 2.12036 2.03789 -0.32858 2.69910 -2.53866 0.48902 1.87371 -1.38179 -0.55995 2.46305 1.60047 -1.65971 -2.69387 0.32913 1.39318 -2.80291 -0.66036 -0.76968 1.31742 -2.82322 -2.74456 -0.65746 1.48509 1.46176 -2.70438 -0.64809 -1.57047 0.54657 2.60286 1.77126 -2.39566 -0.35679 -1.48478 0.63149 2.67036 -1.64879 2.50346 0.49183 1.60805 -0.52289 -2.53452 2.98933 0.94227 -1.25372 0.88908 -1.15798 2.92922 -1.17432 3.06181 0.86582 -3.13742 1.10238 -1.08701 1.02624 -1.01715 3.07665 -1.01491 -3.05829 1.03550 2.15162 -1.00212 -2.02566 1.10378 0.03104 -3.12269 3.12109 -0.01253 -0.00792 -3.14155</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000013 0.009208 0.002425</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.074690e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 4 4 4 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">10 11 12 5 6 7 10 8 9 13 20 11 16 17 12 18 19 21 22 23 24 25 26 14 27 28 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.866 1.894 1.8949 1.6026 1.7564 1.7374 1.8999 1.4832 1.4717 1.4849 1.0206 1.5382 1.1053 1.1032 1.5392 1.1064 1.1052 1.1011 1.0993 1.1007 1.099 1.0998 1.0998 1.5195 1.1076 1.1058 1.3562 1.1009 1.0959 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 5 5 6 6 7 4 4 8 4 4 13 6 6 6 11 11 16 6 6 6 12 12 18 1 1 1 4 4 21 2 2 2 8 8 23 3 3 3 9 9 25 7 7 7 14 14 27 13 13 15 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 7 10 7 10 10 8 9 9 13 20 20 11 16 17 16 17 17 12 18 19 18 19 19 4 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 15 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">110.2468 115.0403 114.1055 108.2235 109.2809 99.3284 118.2616 122.6803 118.7477 120.9565 120.8203 117.8904 110.5106 108.7575 110.2085 110.3717 109.271 107.6759 111.1239 109.7822 109.5811 109.4721 110.1265 106.6518 111.5466 107.0139 107.2978 111.5127 107.9653 111.4543 109.2023 105.8761 106.2828 112.5712 111.0721 111.4826 109.017 105.7416 106.015 112.7064 112.7943 110.0957 113.4672 107.5878 108.156 110.1456 110.2442 106.995 124.1611 116.0377 119.7976 121.7526 121.492 116.7539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 7 7 10 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 9 9 9 4 4 4 8 8 8 4 4 4 20 20 20 6 6 6 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 27 27 28 28 13 13 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">8 9 8 9 8 9 13 20 13 20 13 20 1 21 22 1 21 22 1 21 22 11 16 17 11 16 17 12 18 19 12 18 19 14 27 28 14 27 28 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 15 29 15 29 15 29 30 31 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-18.9364 154.5786 -145.5485 27.9665 107.236 -79.249 -32.0132 141.2221 91.7625 -95.0022 -154.2601 18.9752 79.8753 -160.5353 -37.7763 -44.0546 75.5348 -161.7062 -157.209 -37.6196 85.1394 83.7738 -154.9234 -37.1029 -90.0015 31.3013 149.1218 101.3907 -137.3621 -20.5441 -85.1244 36.1229 152.9408 -94.6163 143.2777 28.0234 91.9557 -30.1503 -145.4046 171.2869 53.9982 -71.8174 50.9456 -66.343 167.8414 -67.28 175.4314 49.6158 -179.7603 63.1561 -62.2842 58.8109 -58.2727 176.287 -58.1435 -175.227 59.3326 123.2694 -57.4246 -116.0573 63.2487 1.7909 -178.9031 178.8273 -0.7134 -0.4542</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.81454"
                                 y3="-2.209308"
                                 z3="-1.580285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.126229"
                                 y3="3.432016"
                                 z3="-2.45647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.459041"
                                 y3="-0.711836"
                                 z3="2.72268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.669818"
                                 y3="-0.727194"
                                 z3="-0.381433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.518462"
                                 y3="-0.195012"
                                 z3="-1.484163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.530855"
                                 y3="0.424308"
                                 z3="0.148604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.528584"
                                 y3="-1.271967"
                                 z3="1.050854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.186321"
                                 y3="1.213447"
                                 z3="-0.934051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.327323"
                                 y3="0.222135"
                                 z3="1.375135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.216201"
                                 y3="-2.369808"
                                 z3="-0.831797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.208333"
                                 y3="2.289735"
                                 z3="-1.421857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.458123"
                                 y3="-0.806358"
                                 z3="1.241738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.924492"
                                 y3="-0.746703"
                                 z3="1.118475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.993846"
                                 y3="0.70932"
                                 z3="1.510767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.106651"
                                 y3="1.689067"
                                 z3="0.61735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.113041"
                                 y3="1.695708"
                                 z3="-0.541006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.520946"
                                 y3="0.583434"
                                 z3="-1.792389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.760999"
                                 y3="1.212754"
                                 z3="1.671417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.657276"
                                 y3="-0.055821"
                                 z3="2.222627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.046863"
                                 y3="-1.139382"
                                 z3="1.959087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.306026"
                                 y3="-3.013817"
                                 z3="0.061359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.442594"
                                 y3="-2.905093"
                                 z3="-1.548631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.236229"
                                 y3="2.862303"
                                 z3="-0.587524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.620292"
                                 y3="1.865367"
                                 z3="-2.033755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.111386"
                                 y3="-0.602287"
                                 z3="0.371481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.097523"
                                 y3="-1.847253"
                                 z3="1.157269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.476663"
                                 y3="-1.372457"
                                 z3="1.860069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.441961"
                                 y3="-0.922509"
                                 z3="0.140805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.942953"
                                 y3="0.903066"
                                 z3="2.581166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.158655"
                                 y3="2.735336"
                                 z3="0.884214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.149103"
                                 y3="1.517407"
                                 z3="-0.456333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C8H16Cl3N2OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.4311609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc: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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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="214">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="214">0.74382 1.22405 0.97390 1.01167 1.08519 0.91610 1.78590 1.80271 1.79986 0.22833 0.22735 0.22754 0.71320 0.92184 0.88682 0.58272 0.96552 0.88093 0.74381 1.22407 0.97363 1.01218 1.07873 0.92463 1.79725 1.79493 1.79657 0.22791 0.22809 0.22795 0.85187 0.82239 0.84347 0.85091 0.80667 0.82884 0.74381 1.22406 0.97377 1.01202 1.08051 0.92548 1.79675 1.80291 1.78896 0.22787 0.22745 0.22830 0.84641 0.92384 0.74971 0.83707 0.96599 0.65441 0.74220 1.22737 0.95342 1.02751 1.00558 0.28594 1.83151 1.83079 1.83213 0.16531 0.16515 0.16505 0.58028 0.58266 0.58628 0.23973 0.29264 0.12584 1.13250 0.85920 0.94816 1.02817 1.12579 1.18278 1.09528 0.42249 0.45638 0.39527 1.15930 0.83108 0.80422 0.80195 1.04152 1.06278 0.94368 0.31706 0.34799 0.16734 1.15940 0.83095 0.82273 0.84046 0.91553 1.18673 0.93824 0.19415 0.53875 0.21699 1.17438 0.81422 0.73436 0.62406 0.88622 0.86384 0.86542 0.13219 0.09745 0.12707 1.17438 0.81423 0.73287 0.61367 0.86488 0.92561 0.82359 0.10783 0.17268 0.13479 1.17433 0.81409 0.71262 0.89322 0.78485 0.93120 0.94130 0.10965 0.22075 0.26252 1.17439 0.81406 0.73287 0.78100 0.89421 0.83521 0.89375 0.13442 0.13469 0.21077 1.17438 0.81411 0.73574 0.75636 0.86400 0.94802 0.81794 0.14801 0.20958 0.12368 1.17433 0.81425 0.73029 0.67677 0.77489 0.89109 0.96429 0.08454 0.11900 0.26987 1.17445 0.81418 0.76184 0.41983 0.76231 0.89919 0.93564 0.26374 -0.05159 0.07445 1.17444 0.81423 0.76113 0.57823 0.72524 0.94564 0.95421 0.24974 0.16158 0.16976 0.50678 0.25458 0.50767 0.23682 0.50377 0.23704 0.51273 0.26778 0.49181 0.20460 0.50181 0.20116 0.49882 0.17793 0.50797 0.22607 0.49943 0.17989 0.50682 0.20411 0.51177 0.21712 0.50971 0.25420 0.50312 0.23042 0.51959 0.25824 0.51995 0.26180 0.51157 0.23497</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2605 -1.9196 3.4172</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1172</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.2731 -123.0535 -128.1687</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5066 -7.3257 5.8899</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1080 3.1116 -2.0036 0.5066 -7.3257 5.8899</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.6281 -40.9759 37.4225 -55.2476 3.2338 -6.4020 -61.9724 -15.6711 26.2653 9.4347</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3170.2111 -2354.9891 -1979.6005 201.0051 -129.2961 96.7174 401.1101 -108.5099 348.8407 -896.6648 -884.8591 -758.5153 110.9373 23.8052 55.9964</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.908688"
                                 y3="-2.751025"
                                 z3="-1.557714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.023122"
                                 y3="3.530462"
                                 z3="-2.517773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.913357"
                                 y3="-0.085739"
                                 z3="3.287048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.553886"
                                 y3="-1.073342"
                                 z3="-0.654025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.26413"
                                 y3="-0.636136"
                                 z3="-2.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.6554"
                                 y3="0.113212"
                                 z3="-0.190749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.629085"
                                 y3="-1.306768"
                                 z3="0.690566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162233"
                                 y3="1.041997"
                                 z3="-1.230085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.079128"
                                 y3="0.312925"
                                 z3="1.204443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.24649"
                                 y3="-2.795466"
                                 z3="-0.710888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.214602"
                                 y3="2.243368"
                                 z3="-1.387726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.429534"
                                 y3="-0.373373"
                                 z3="1.477711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.87031"
                                 y3="-0.502739"
                                 z3="0.824575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.702294"
                                 y3="0.728389"
                                 z3="1.699121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.964625"
                                 y3="1.994535"
                                 z3="1.29019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.172169"
                                 y3="1.384151"
                                 z3="-0.939039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.251499"
                                 y3="0.519307"
                                 z3="-2.197442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.165384"
                                 y3="1.394985"
                                 z3="1.418341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.305763"
                                 y3="-0.084141"
                                 z3="1.886871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.479337"
                                 y3="-2.06783"
                                 z3="1.35381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.410952"
                                 y3="-3.197894"
                                 z3="0.300755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.405092"
                                 y3="-3.452783"
                                 z3="-1.304079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.022809"
                                 y3="2.758158"
                                 z3="-0.433965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.721858"
                                 y3="1.946013"
                                 z3="-1.879987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.249418"
                                 y3="0.049277"
                                 z3="0.878807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.387735"
                                 y3="-1.464306"
                                 z3="1.344542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.65391"
                                 y3="-1.164101"
                                 z3="1.243366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.202229"
                                 y3="-0.209844"
                                 z3="-0.188779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.354742"
                                 y3="0.546664"
                                 z3="2.727763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.847397"
                                 y3="2.853193"
                                 z3="1.960984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.31239"
                                 y3="2.20745"
                                 z3="0.271313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C8H16Cl3N2OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.4311609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.415842 0.000000 5.620038 7.095481 0.000000 3.113767 5.211097 5.341272 0.000000 3.841303 4.778840 6.778362 1.602643 0.000000 3.412210 4.150646 4.151268 1.756391 2.757104 0.000000 4.433563 6.381727 5.372747 1.737373 2.818502 2.830536 0.000000 3.879633 2.805344 4.974205 2.784164 3.054729 1.483152 4.122748 0.000000 4.207786 4.920424 2.803672 2.835907 4.099399 1.471730 3.197169 2.542711 0.000000 1.866009 6.624603 5.517092 1.899880 2.943661 2.982979 2.774541 3.979230 3.744846 0.000000 5.276626 1.894023 5.878905 3.482737 3.298666 2.482866 4.507987 1.538228 3.345647 5.084189 0.000000 3.890799 5.760366 1.894866 3.732967 5.095492 2.483561 4.238303 3.307792 1.539246 3.927109 4.468108 0.000000 5.793869 6.526624 6.299879 2.806718 3.271657 3.720338 1.484945 4.782179 4.050638 4.162774 4.685303 5.341504 0.000000 6.631323 6.285899 5.892355 3.660490 4.216763 3.901815 2.512135 4.859337 3.836204 5.188547 4.509109 5.253432 1.519452 0.000000 7.374285 5.723790 6.547187 4.359301 4.559207 4.340177 3.611345 4.928496 4.380308 6.104071 4.164209 5.893988 2.542060 1.356159 0.000000 4.189494 2.901614 4.535388 3.681288 4.130825 2.115611 4.934186 1.105328 2.633776 4.607548 2.184409 2.999301 5.665447 5.581245 5.632822 0.000000 3.396502 3.036745 5.762593 2.859735 2.773811 2.132384 4.469106 1.103155 3.412495 3.769298 2.168682 3.961237 5.212147 5.555123 5.667060 1.783022 0.000000 5.157403 4.480346 2.956352 3.652838 4.676296 2.119480 3.954514 2.671849 1.106366 4.789349 3.081842 2.174555 4.498971 3.934732 4.175267 2.563391 3.721306 0.000000 4.641853 5.742895 2.959737 2.858962 4.248865 2.116057 2.582557 3.423031 1.105198 3.755416 4.018531 2.182078 3.375077 3.121516 3.920760 3.691221 4.235585 1.773776 0.000000 4.519119 7.252057 5.192481 2.424225 3.673674 3.420484 1.020554 4.829640 3.498006 2.787635 5.382553 4.262136 2.159724 3.071433 4.325845 5.523298 5.173213 4.357729 2.721353 0.000000 2.428335 7.320494 4.986531 2.521157 3.842689 3.356301 2.808925 4.569964 3.686320 1.101099 5.700601 3.665763 4.278426 5.202251 6.271748 5.063014 4.556873 4.786721 3.496039 2.441139 0.000000 2.431126 7.230392 6.589958 2.471123 3.031114 3.883358 3.175240 4.760780 4.761948 1.099318 5.730372 5.025558 4.394455 5.637246 6.553985 5.492856 4.395441 5.777441 4.694170 3.183782 1.818348 0.000000 5.930468 2.437075 5.503541 3.880902 3.962456 2.730397 4.529564 2.208462 3.127196 5.565022 1.100660 4.387860 4.537347 4.012008 3.532788 2.600528 3.103544 2.568026 3.680354 5.361226 6.013737 6.286175 0.000000 5.393125 2.441763 6.636344 3.263082 2.642325 2.847723 4.243983 2.188473 3.927370 4.978566 1.098954 5.156061 4.234016 4.267874 3.883604 3.094587 2.455688 3.839829 4.400767 5.209813 5.700761 5.438659 1.817990 0.000000 3.946629 5.349000 2.435322 4.251466 5.409232 2.806593 5.066960 3.128779 2.210364 4.431396 4.377363 1.099786 6.144814 6.046237 6.524384 2.499383 3.698096 2.538745 3.114337 5.202777 4.351454 5.512246 4.412756 5.194187 0.000000 3.210642 6.459672 2.439273 3.577745 5.035803 2.801190 4.072757 3.796330 2.211477 3.252955 5.092607 1.099825 5.370477 5.553560 6.372935 3.657174 4.215615 3.110488 2.556088 3.913896 2.828868 4.332335 5.156081 5.630048 1.802870 0.000000 6.427042 7.619693 6.961932 3.635722 4.081178 4.717878 2.103772 5.846371 4.958303 4.657637 5.787821 6.139092 1.107617 2.166750 3.233309 6.723070 6.223830 5.459408 4.154446 2.357475 4.641975 4.720419 5.631680 5.293871 7.018627 6.049945 0.000000 5.869673 6.104728 7.035422 2.824147 2.701977 3.871133 2.109804 4.658320 4.532589 4.341855 4.373838 5.875430 1.105822 2.166652 2.665162 5.655782 4.939847 4.922840 4.078006 2.966487 4.714145 4.425441 4.389764 3.695964 6.544511 5.930637 1.779230 0.000000 6.885993 6.915827 5.335317 4.159807 5.015371 4.215039 2.848150 5.317803 3.763855 5.455325 5.139804 5.029751 2.233647 1.100873 2.129531 5.885554 6.104373 3.850393 2.860648 3.080529 5.249871 6.004370 4.532106 5.084865 5.922216 5.333704 2.611128 3.129976 0.000000 8.149162 5.958093 6.601671 5.245583 5.527270 4.940348 4.517025 5.435116 4.737395 6.972689 4.578382 6.204053 3.543194 2.145792 1.095902 5.980323 6.288122 4.303864 4.309970 5.143609 7.070279 7.509383 3.739371 4.482627 6.797368 6.813766 4.159819 3.758933 2.480068 0.000000 7.429096 5.322220 7.287887 4.385110 4.188456 4.510288 3.919058 4.861556 4.872923 6.217678 3.897868 6.409815 2.801188 2.144406 1.097444 5.676545 5.456524 4.693211 4.577384 4.775971 6.563679 6.555340 3.453150 3.377469 6.934268 6.864768 3.525462 2.463155 3.115998 1.867669 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2841617 0.2452459 0.2382802</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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9591 NPrTT= 44910 LenC2= 8419 LenP2D= 25433.</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= 214 RedAO= T EigKep= 3.15D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 204 204 204 205 205 MxSgAt= 31 MxSgA2= 31.</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">-2219.10813447354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2218.86203470697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.246099766578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.30474356925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.442708862282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.45232535451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147581785258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51302030354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060694949032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51839282443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005372520893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51911674684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000723922411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51930071746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183970618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51931565169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014934227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51932213346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006481768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51937932872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057195264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51937899016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000338558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51937993927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000949104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938042231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000483050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938046563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938046705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938046725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938046731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51938046729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-2219.51938047</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">2.213008877804e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.465232035621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.425859482408e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.95904158e-01 -7.55240194e-01 1.34443070e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 17 17 15 8 7 7 6 6 6 6 6 6 6 6 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">0.033535743 0.002792596 -0.021130032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016907709 0.025796012 -0.022876706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022790495 -0.000250483 0.031150530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070251984 -0.053577916 0.078545835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066365114 0.036536332 -0.084617462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017671027 -0.000176478 0.001108490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090617 0.006212158 0.006033051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000346808 0.001437783 -0.001123936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008489846 0.011297808 0.004914600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037148563 -0.014292546 0.010345183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022261546 -0.014408386 0.009526166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010080714 -0.004249923 -0.025749911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019485756 -0.013603597 0.001007648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001586837 -0.018723443 0.009899540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355571 0.021437112 -0.017490327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007441016 -0.002585399 0.001538410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434413 0.002693987 0.003222955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002516633 -0.008053806 -0.003380751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003685944 0.000203686 -0.003139743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000349338 -0.005233912 -0.006456301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339816 0.005507861 0.000686507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754470 0.005043241 0.003483901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003876782 -0.003157882 0.000318876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008144598 0.000869000 0.006056213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003494314 0.000984634 0.004377702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184223 0.003790860 0.000595482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004245442 0.002397919 -0.003308595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009294382 0.002610469 0.006619570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911748 0.005027008 0.006846621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000536031 0.010391481 0.007650931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333905 -0.006716177 -0.004654445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084617462</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020244277</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">-2219.55866850521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868619150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017686290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868525156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000939938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868638758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001136020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868644003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868644573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868644642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868644660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55868644655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-2219.55868645</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">2.212110349163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.369636988093e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.378727294154e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754163.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158568 IEndB=      158568 NGot=   939524096 MDV=   674739014</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674739014 LenY=   674692777</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="214">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="214">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="214">-100.721000 -100.694433 -100.680151 -76.490414 -18.737760 -14.031578 -14.031551 -9.987011 -9.965096 -9.958202 -9.956858 -9.948730 -9.948159 -9.923670 -9.911638 -9.199296 -9.173045 -9.158790 -7.025787 -7.011156 -7.010759 -6.998661 -6.985295 -6.985066 -6.984376 -6.971099 -6.970775 -6.462005 -4.678656 -4.677997 -4.677109 -0.905258 -0.851345 -0.840084 -0.799963 -0.776994 -0.760442 -0.723794 -0.690362 -0.674517 -0.641571 -0.624757 -0.584340 -0.575920 -0.531152 -0.524533 -0.489261 -0.467676 -0.460186 -0.447685 -0.437598 -0.423066 -0.419732 -0.416008 -0.400157 -0.397025 -0.386928 -0.372690 -0.363602 -0.359910 -0.350799 -0.338942 -0.336727 -0.332282 -0.328115 -0.285311 -0.281310 -0.264896 -0.260072 -0.253648 -0.251485 -0.248249 -0.246235 -0.234469 -0.228415 -0.211776 -0.067483 -0.044732 -0.041359 -0.019295 -0.012051 0.012763 0.021271 0.044569 0.062679 0.076970 0.085435 0.089507 0.092208 0.104249 0.110354 0.115939 0.120506 0.131587 0.134684 0.140116 0.150783 0.156497 0.161497 0.170915 0.178869 0.188049 0.195731 0.198932 0.209317 0.211718 0.221285 0.228033 0.250416 0.254275 0.257086 0.265732 0.282391 0.283478 0.298915 0.305339 0.311801 0.325889 0.334793 0.350540 0.359979 0.365326 0.382415 0.389368 0.397658 0.411976 0.425552 0.444836 0.479016 0.503947 0.510388 0.525174 0.531543 0.543269 0.561802 0.584927 0.606332 0.610280 0.617899 0.647633 0.670505 0.678024 0.696336 0.706150 0.715325 0.720740 0.726483 0.730985 0.741381 0.759411 0.773010 0.793487 0.822116 0.832055 0.846076 0.849743 0.867173 0.891474 0.907947 0.925817 0.939734 0.949719 0.974277 0.979947 0.998450 1.019951 1.042197 1.055288 1.077216 1.082510 1.094701 1.116302 1.137316 1.162950 1.180629 1.199184 1.209825 1.257181 1.309835 1.363257 1.376479 1.426514 1.593149 4.709280 4.743852 4.781732 5.877044 5.886636 5.892223 5.898612 5.901318 5.912639 5.914227 5.919232 5.931248 6.302337 8.616141 8.658118 8.678433 22.363763 22.451267 22.490835 22.498510 22.570518 22.587002 22.623044 22.662784 31.428077 31.475511 41.515601 166.676603 217.483667 217.530325 217.553897</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="214">137.017174 137.017163 137.017163 106.132998 29.119208 22.048681 22.048235 15.955511 15.957721 15.958651 15.959300 15.959138 15.957464 15.957245 15.957054 21.398785 21.398396 21.398365 20.479348 20.498293 20.498824 20.480006 20.497384 20.497690 20.479992 20.497269 20.497726 15.605894 14.669504 14.671672 14.674223 2.263941 2.082914 2.033647 2.545264 2.338958 2.477724 1.633535 2.145106 2.078313 2.097181 1.713313 1.699517 1.789738 1.547568 1.319378 1.310663 1.321289 1.219858 1.202020 1.106556 1.262820 1.154836 1.311367 1.472737 1.392806 1.742610 1.342853 1.954900 1.576217 1.501722 1.911033 1.540615 1.323442 1.339710 2.360130 2.323519 2.314043 2.296407 1.809011 1.633222 2.094394 2.261063 2.024785 1.955765 1.922611 2.392855 1.733421 2.351781 2.584648 2.601813 1.812282 1.963202 1.505488 2.115159 1.194374 1.463177 1.102189 1.233278 1.271622 1.267212 1.396940 1.485116 1.405323 1.289470 1.345827 1.344787 1.326078 1.364475 1.549006 1.223953 1.470833 1.372443 1.581023 1.004045 1.302019 1.460880 1.300837 1.405731 1.471318 1.236263 1.406597 1.533479 1.232914 1.512782 1.694617 1.615335 1.509755 1.814087 2.049056 1.713996 1.779671 2.751138 2.413406 2.462820 2.020288 2.319505 1.903040 2.160470 2.450939 2.521420 2.505449 2.400480 2.478180 2.606056 2.720115 2.866590 2.992972 2.692501 2.657482 2.672145 2.763202 3.000409 3.092780 2.765211 3.020944 3.107321 3.153158 2.965498 2.763407 2.793233 2.841516 2.791532 2.886015 2.760846 3.019806 2.975712 3.153125 2.990021 3.050499 3.032050 2.964038 3.093093 2.983673 2.952919 2.982208 2.731266 2.968039 2.711657 2.667392 2.954330 3.004187 2.647609 2.734773 2.715573 2.746399 2.944481 2.815746 3.040994 3.445238 3.416462 2.885590 5.036592 11.501520 11.489297 11.525836 16.524414 16.610890 16.518876 16.524782 16.533109 16.525014 16.530580 16.558499 16.567943 25.444211 34.740734 34.757874 34.767575 57.398056 57.409110 57.407631 57.394406 57.393860 57.376911 57.384955 57.394740 80.071946 80.072821 105.848000 431.510969 561.679968 561.720160 561.730079</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.212110349163D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3508.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T15:20:14.000+01:00</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl P O N N C C C C C C C C 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="31">0.022547 -0.033897 -0.009312 1.360627 -0.646023 -0.476930 -0.643930 -0.319218 -0.364519 -0.844528 -0.605378 -0.591822 -0.499327 -0.054045 -0.534210 0.238637 0.255509 0.259196 0.219486 0.303596 0.297034 0.323245 0.265956 0.320680 0.289067 0.271112 0.236092 0.266463 0.222178 0.218254 0.253458</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.03158 -14.03155 -9.98701 -9.96510 -9.95820 -9.95686 -9.94873 -9.94816 -9.92367 -9.91164 -9.19930 -9.17304 -9.15879 -7.02579 -7.01116 -7.01076 -6.99866 -6.98529 -6.98507 -6.98438 -6.97110 -6.97078 -6.46201 -4.67866 -4.67800 -4.67711 -0.90526 -0.85134 -0.84008 -0.79996 -0.77699 -0.76044 -0.72379 -0.69036 -0.67452 -0.64157 -0.62476 -0.58434 -0.57592 -0.53115 -0.52453 -0.48926 -0.46768 -0.46019 -0.44769 -0.43760 -0.42307 -0.41973 -0.41601 -0.40016 -0.39702 -0.38693 -0.37269 -0.36360 -0.35991 -0.35080 -0.33894 -0.33673 -0.33228 -0.32811 -0.28531 -0.28131 -0.26490 -0.26007 -0.25365 -0.25148 -0.24825 -0.24623 -0.23447 -0.22842 -0.21178</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.06748 -0.04473 -0.04136 -0.01930 -0.01205 0.01276 0.02127 0.04457 0.06268 0.07697 0.08544 0.08951 0.09221 0.10425 0.11035 0.11594 0.12051 0.13159 0.13468 0.14012 0.15078 0.15650 0.16150 0.17092 0.17887 0.18805 0.19573 0.19893 0.20932 0.21172 0.22129 0.22803 0.25042 0.25427 0.25709 0.26573 0.28239 0.28348 0.29891 0.30534 0.31180 0.32589 0.33479 0.35054 0.35998 0.36533 0.38242 0.38937 0.39766 0.41198 0.42555 0.44484 0.47902 0.50395 0.51039 0.52517 0.53154 0.54327 0.56180 0.58493 0.60633 0.61028 0.61790 0.64763 0.67051 0.67802 0.69634 0.70615 0.71532 0.72074 0.72648 0.73098 0.74138 0.75941 0.77301 0.79349 0.82212 0.83205 0.84608 0.84974 0.86717 0.89147 0.90795 0.92582 0.93973 0.94972 0.97428 0.97995 0.99845 1.01995 1.04220 1.05529 1.07722 1.08251 1.09470 1.11630 1.13732 1.16295 1.18063 1.19918 1.20982 1.25718 1.30984 1.36326 1.37648 1.42651 1.59315 4.70928 4.74385 4.78173 5.87704 5.88664 5.89222 5.89861 5.90132 5.91264 5.91423 5.91923 5.93125 6.30234 8.61614 8.65812 8.67843 22.36376 22.45127 22.49083 22.49851 22.57052 22.58700 22.62304 22.66278 31.42808 31.47551 41.51560 166.67660 217.48367 217.53032 217.55390</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="214">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</array>
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl P O N N C C C C C C C C 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="31">-0.003594 -0.073882 -0.065525 1.339858 -0.626506 -0.500464 -0.744824 -0.304245 -0.298000 -0.800314 -0.556585 -0.558208 -0.435772 0.013598 -0.559959 0.229221 0.271182 0.244598 0.247765 0.330907 0.267260 0.329061 0.256836 0.305511 0.272372 0.264960 0.231256 0.261260 0.214305 0.223956 0.223972</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.86845278e-01 -1.25716533e+00 1.61602640e+00</array>
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2726 8.2767 -11.5493 1.1064 -9.8901 1.3633</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-110.3380 -53.8426 30.5901 -63.4235 2.4549 -7.8281 -57.6736 -12.5217 44.7220 10.1019</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2681.3327 -2692.2658 -2472.3460 142.6914 -102.6519 104.7937 228.8826 -151.6995 174.2980 -886.4365 -925.3553 -878.1778 23.5250 10.1180 31.0591</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2219.5586864</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.667E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.252E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4330812,6.1535192,-8.5866004,0.8225977,-7.3530503,1.0135819</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16Cl3N2O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8868453 -1.2571653 1.6160264</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.90868797"
                        y3="-2.75102496"
                        z3="-1.55771383">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000064137 -0.000000664 0.000018437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013573 -0.000017479 0.000014277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000006995 -0.000005480 -0.000028651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003563 0.000005393 0.000102746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000043747 0.000036095 -0.000059822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000028994 0.000012714 -0.000031608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000064011 0.000004343 -0.000016632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000020649 -0.000020951 0.000006063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003836 -0.000011830 -0.000020660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000067125 -0.000006977 -0.000029840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013277 0.000020083 0.000008696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009075 -0.000020203 -0.000016144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000063814 -0.000004497 0.000008192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003804 -0.000000040 0.000025435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001165 0.000012854 0.000001508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001118 0.000000986 -0.000003055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002167 0.000000004 -0.000014253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001917 0.000006196 0.000008306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004490 -0.000008056 0.000002213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000027339 -0.000005823 -0.000004842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002633 0.000005074 -0.000002172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012699 0.000001528 -0.000003762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004525 0.000004048 0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007234 0.000003918 -0.000000662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007865 0.000000447 -0.000010249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001796 -0.000002967 -0.000013732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000619 0.000002156 0.000015258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000015289 0.000012831 0.000003329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010948 0.000001963 0.000001797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010922 -0.000016772 0.000016152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000007906 -0.000008895 0.000022899</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.02312203"
                        y3="3.53046249"
                        z3="-2.51777261"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.91335725"
                        y3="-0.08573893"
                        z3="3.287048"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.55388573"
                        y3="-1.0733424"
                        z3="-0.65402462"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.2641304"
                        y3="-0.63613627"
                        z3="-2.02255222"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.65540044"
                        y3="0.11321191"
                        z3="-0.19074912"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.62908515"
                        y3="-1.30676791"
                        z3="0.69056648"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16223251"
                        y3="1.04199661"
                        z3="-1.2300854"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07912754"
                        y3="0.31292491"
                        z3="1.2044425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24648971"
                        y3="-2.79546621"
                        z3="-0.71088838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.21460232"
                        y3="2.24336808"
                        z3="-1.38772571"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42953352"
                        y3="-0.37337314"
                        z3="1.47771141"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87031046"
                        y3="-0.50273865"
                        z3="0.8245749"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70229368"
                        y3="0.72838854"
                        z3="1.69912061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96462491"
                        y3="1.99453489"
                        z3="1.29018989"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.17216918"
                        y3="1.38415116"
                        z3="-0.93903852"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.25149922"
                        y3="0.51930746"
                        z3="-2.19744192"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1653841"
                        y3="1.39498476"
                        z3="1.41834135"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30576335"
                        y3="-0.08414095"
                        z3="1.8868708"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.47933729"
                        y3="-2.06782992"
                        z3="1.35380966"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.41095183"
                        y3="-3.19789393"
                        z3="0.30075506"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4050923"
                        y3="-3.45278345"
                        z3="-1.30407891"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.02280907"
                        y3="2.75815846"
                        z3="-0.43396505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.72185794"
                        y3="1.94601325"
                        z3="-1.87998703"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.24941777"
                        y3="0.04927663"
                        z3="0.87880657"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.38773545"
                        y3="-1.46430605"
                        z3="1.34454224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.65390988"
                        y3="-1.16410129"
                        z3="1.24336591"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.20222903"
                        y3="-0.20984412"
                        z3="-0.18877858"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3547424"
                        y3="0.54666399"
                        z3="2.72776295"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8473973"
                        y3="2.85319297"
                        z3="1.96098365"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.31238978"
                        y3="2.20745007"
                        z3="0.27131294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.4311609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245026</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16Cl3N2OP)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.90869"
                        y3="-2.75103"
                        z3="-1.55771"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.02312"
                        y3="3.53046"
                        z3="-2.51777"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.91336"
                        y3="-0.08574"
                        z3="3.28705"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.55389"
                        y3="-1.07334"
                        z3="-0.65403"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.26413"
                        y3="-0.63614"
                        z3="-2.02255"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.6554"
                        y3="0.11321"
                        z3="-0.19075"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.62909"
                        y3="-1.30677"
                        z3="0.69057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16223"
                        y3="1.0420"
                        z3="-1.23009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07913"
                        y3="0.31293"
                        z3="1.20444"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24649"
                        y3="-2.79547"
                        z3="-0.71089"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2146"
                        y3="2.24337"
                        z3="-1.38773"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.42953"
                        y3="-0.37337"
                        z3="1.47771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87031"
                        y3="-0.50274"
                        z3="0.82458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70229"
                        y3="0.72839"
                        z3="1.69912"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96463"
                        y3="1.99454"
                        z3="1.29019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.17217"
                        y3="1.38415"
                        z3="-0.93904"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2515"
                        y3="0.51931"
                        z3="-2.19744"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.16538"
                        y3="1.39499"
                        z3="1.41834"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.30576"
                        y3="-0.08414"
                        z3="1.88687"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.47934"
                        y3="-2.06783"
                        z3="1.35381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.41095"
                        y3="-3.19789"
                        z3="0.30076"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.40509"
                        y3="-3.45278"
                        z3="-1.30408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.02281"
                        y3="2.75816"
                        z3="-0.43397"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.72186"
                        y3="1.94601"
                        z3="-1.87999"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.24942"
                        y3="0.04928"
                        z3="0.87881"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.38774"
                        y3="-1.46431"
                        z3="1.34454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.65391"
                        y3="-1.1641"
                        z3="1.24337"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.20223"
                        y3="-0.20984"
                        z3="-0.18878"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.35474"
                        y3="0.54666"
                        z3="2.72776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8474"
                        y3="2.85319"
                        z3="1.96098"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.31239"
                        y3="2.20745"
                        z3="0.27131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C8H16Cl3N2OP"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.4311609999999</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/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/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-1050.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=000245026-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">000245026</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 35 35 31 16 14 14 12 12 12 12 12 12 12 12 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="31">34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 3 3 1 0 2 2 0 0 0 0 0 0 0 0 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="31">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">0.000335 0.000084 0.104318 0.030538</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">-2.062610e-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">1559.2406761387</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">214</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="1.908688"
                                 y3="-2.751025"
                                 z3="-1.557714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.023122"
                                 y3="3.530462"
                                 z3="-2.517773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.913357"
                                 y3="-0.085739"
                                 z3="3.287048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.553886"
                                 y3="-1.073342"
                                 z3="-0.654025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.26413"
                                 y3="-0.636136"
                                 z3="-2.022552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.6554"
                                 y3="0.113212"
                                 z3="-0.190749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.629085"
                                 y3="-1.306768"
                                 z3="0.690566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162233"
                                 y3="1.041997"
                                 z3="-1.230085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.079128"
                                 y3="0.312925"
                                 z3="1.204443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.24649"
                                 y3="-2.795466"
                                 z3="-0.710888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.214602"
                                 y3="2.243368"
                                 z3="-1.387726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.429534"
                                 y3="-0.373373"
                                 z3="1.477711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.87031"
                                 y3="-0.502739"
                                 z3="0.824575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.702294"
                                 y3="0.728389"
                                 z3="1.699121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.964625"
                                 y3="1.994535"
                                 z3="1.29019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.172169"
                                 y3="1.384151"
                                 z3="-0.939039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.251499"
                                 y3="0.519307"
                                 z3="-2.197442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.165384"
                                 y3="1.394985"
                                 z3="1.418341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.305763"
                                 y3="-0.084141"
                                 z3="1.886871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.479337"
                                 y3="-2.06783"
                                 z3="1.35381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.410952"
                                 y3="-3.197894"
                                 z3="0.300755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.405092"
                                 y3="-3.452783"
                                 z3="-1.304079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.022809"
                                 y3="2.758158"
                                 z3="-0.433965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.721858"
                                 y3="1.946013"
                                 z3="-1.879987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.249418"
                                 y3="0.049277"
                                 z3="0.878807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.387735"
                                 y3="-1.464306"
                                 z3="1.344542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.65391"
                                 y3="-1.164101"
                                 z3="1.243366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.202229"
                                 y3="-0.209844"
                                 z3="-0.188779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.354742"
                                 y3="0.546664"
                                 z3="2.727763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.847397"
                                 y3="2.853193"
                                 z3="1.960984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.31239"
                                 y3="2.20745"
                                 z3="0.271313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C8H16Cl3N2OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.4311609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.415841 0.000000 5.620038 7.095481 0.000000 3.113767 5.211096 5.341272 0.000000 3.841302 4.778839 6.778362 1.602642 0.000000 3.412210 4.150645 4.151268 1.756391 2.757104 0.000000 4.433563 6.381727 5.372747 1.737373 2.818501 2.830535 0.000000 3.879633 2.805343 4.974205 2.784164 3.054729 1.483152 4.122748 0.000000 4.207787 4.920424 2.803671 2.835908 4.099399 1.471731 3.197169 2.542711 0.000000 1.866010 6.624602 5.517091 1.899881 2.943661 2.982978 2.774541 3.979230 3.744846 0.000000 5.276626 1.894023 5.878906 3.482737 3.298666 2.482866 4.507987 1.538229 3.345647 5.084189 0.000000 3.890799 5.760366 1.894866 3.732968 5.095492 2.483561 4.238303 3.307791 1.539246 3.927109 4.468108 0.000000 5.793869 6.526623 6.299878 2.806718 3.271657 3.720337 1.484945 4.782179 4.050638 4.162774 4.685303 5.341504 0.000000 6.631323 6.285899 5.892355 3.660490 4.216763 3.901815 2.512135 4.859338 3.836205 5.188547 4.509109 5.253433 1.519453 0.000000 7.374285 5.723791 6.547187 4.359301 4.559207 4.340177 3.611346 4.928496 4.380309 6.104071 4.164209 5.893989 2.542060 1.356159 0.000000 4.189494 2.901614 4.535388 3.681288 4.130824 2.115612 4.934186 1.105327 2.633777 4.607547 2.184409 2.999301 5.665446 5.581246 5.632822 0.000000 3.396501 3.036745 5.762593 2.859735 2.773810 2.132385 4.469106 1.103156 3.412496 3.769298 2.168682 3.961236 5.212147 5.555124 5.667061 1.783022 0.000000 5.157403 4.480345 2.956352 3.652838 4.676295 2.119480 3.954514 2.671848 1.106366 4.789349 3.081842 2.174555 4.498971 3.934733 4.175267 2.563391 3.721305 0.000000 4.641854 5.742895 2.959737 2.858963 4.248865 2.116057 2.582557 3.423031 1.105198 3.755416 4.018531 2.182079 3.375076 3.121516 3.920760 3.691222 4.235585 1.773776 0.000000 4.519119 7.252057 5.192481 2.424225 3.673674 3.420484 1.020555 4.829641 3.498006 2.787635 5.382553 4.262137 2.159723 3.071434 4.325845 5.523298 5.173213 4.357729 2.721352 0.000000 2.428335 7.320494 4.986530 2.521158 3.842689 3.356301 2.808925 4.569964 3.686321 1.101098 5.700601 3.665763 4.278426 5.202252 6.271748 5.063014 4.556873 4.786722 3.496039 2.441139 0.000000 2.431126 7.230391 6.589957 2.471123 3.031114 3.883358 3.175240 4.760780 4.761948 1.099318 5.730371 5.025557 4.394454 5.637246 6.553985 5.492855 4.395440 5.777441 4.694169 3.183783 1.818348 0.000000 5.930468 2.437075 5.503540 3.880901 3.962455 2.730396 4.529564 2.208462 3.127196 5.565021 1.100660 4.387860 4.537346 4.012008 3.532788 2.600528 3.103544 2.568026 3.680354 5.361226 6.013736 6.286174 0.000000 5.393125 2.441763 6.636343 3.263082 2.642324 2.847723 4.243983 2.188474 3.927370 4.978565 1.098953 5.156060 4.234016 4.267874 3.883604 3.094586 2.455688 3.839828 4.400767 5.209813 5.700761 5.438659 1.817990 0.000000 3.946629 5.349000 2.435322 4.251467 5.409232 2.806594 5.066960 3.128779 2.210364 4.431396 4.377364 1.099786 6.144814 6.046237 6.524385 2.499384 3.698096 2.538745 3.114338 5.202778 4.351454 5.512246 4.412756 5.194188 0.000000 3.210642 6.459671 2.439273 3.577745 5.035802 2.801190 4.072757 3.796329 2.211477 3.252954 5.092607 1.099825 5.370476 5.553560 6.372934 3.657174 4.215614 3.110488 2.556088 3.913895 2.828867 4.332334 5.156080 5.630047 1.802870 0.000000 6.427042 7.619693 6.961932 3.635723 4.081178 4.717877 2.103772 5.846372 4.958303 4.657637 5.787821 6.139093 1.107617 2.166750 3.233309 6.723070 6.223830 5.459408 4.154446 2.357476 4.641975 4.720419 5.631680 5.293871 7.018627 6.049945 0.000000 5.869673 6.104727 7.035422 2.824146 2.701976 3.871133 2.109804 4.658321 4.532590 4.341855 4.373838 5.875431 1.105823 2.166652 2.665163 5.655781 4.939846 4.922840 4.078006 2.966488 4.714145 4.425440 4.389763 3.695963 6.544512 5.930636 1.779231 0.000000 6.885993 6.915827 5.335316 4.159807 5.015371 4.215038 2.848150 5.317803 3.763855 5.455324 5.139804 5.029751 2.233648 1.100873 2.129531 5.885554 6.104373 3.850392 2.860647 3.080529 5.249871 6.004370 4.532105 5.084865 5.922216 5.333703 2.611128 3.129977 0.000000 8.149162 5.958093 6.601671 5.245583 5.527270 4.940348 4.517026 5.435116 4.737395 6.972689 4.578382 6.204054 3.543195 2.145791 1.095902 5.980323 6.288122 4.303864 4.309970 5.143609 7.070280 7.509382 3.739371 4.482628 6.797368 6.813766 4.159818 3.758934 2.480068 0.000000 7.429096 5.322220 7.287887 4.385110 4.188456 4.510287 3.919058 4.861556 4.872924 6.217678 3.897868 6.409815 2.801189 2.144405 1.097444 5.676545 5.456525 4.693211 4.577384 4.775971 6.563679 6.555340 3.453151 3.377469 6.934269 6.864768 3.525462 2.463155 3.115998 1.867670 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16Cl3N2OP</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="-2.112898"
                                 y3="-0.662713"
                                 z3="-2.729932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.391165"
                                 y3="-2.727858"
                                 z3="-0.160207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.910227"
                                 y3="-1.340758"
                                 z3="2.791784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-0.094852"
                                 y3="1.03589"
                                 z3="-1.075307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.214825"
                                 y3="1.1102"
                                 z3="-1.996006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.031055"
                                 y3="-0.382214"
                                 z3="-0.040986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.368691"
                                 y3="2.427936"
                                 z3="-0.072469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.890032"
                                 y3="-1.48303"
                                 z3="-0.414539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.744263"
                                 y3="-0.461332"
                                 z3="1.243952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.727313"
                                 y3="1.030568"
                                 z3="-2.047205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.311853"
                                 y3="-1.192614"
                                 z3="0.09559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.038561"
                                 y3="-1.283647"
                                 z3="1.11028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.768244"
                                 y3="3.215386"
                                 z3="0.468237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.182618"
                                 y3="2.796456"
                                 z3="1.868783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.43388"
                                 y3="2.395781"
                                 z3="2.204893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.510836"
                                 y3="-2.426364"
                                 z3="0.019144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.914204"
                                 y3="-1.604239"
                                 z3="-1.510749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.090511"
                                 y3="-0.924042"
                                 z3="2.007204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.976667"
                                 y3="0.558117"
                                 z3="1.601968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.312159"
                                 y3="2.787094"
                                 z3="0.077218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.577098"
                                 y3="1.322519"
                                 z3="-1.410771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.614228"
                                 y3="1.710366"
                                 z3="-2.903702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.338458"
                                 y3="-0.982409"
                                 z3="1.175663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.782118"
                                 y3="-0.385438"
                                 z3="-0.483215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.849192"
                                 y3="-2.331871"
                                 z3="0.836614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.75838"
                                 y3="-0.834504"
                                 z3="0.41046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.469722"
                                 y3="4.281996"
                                 z3="0.461746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.620287"
                                 y3="3.113966"
                                 z3="-0.229315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.397551"
                                 y3="2.84265"
                                 z3="2.639144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.694413"
                                 y3="2.119793"
                                 z3="3.232975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.237431"
                                 y3="2.339563"
                                 z3="1.459554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C8H16Cl3N2OP"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">277.4311609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2841617 0.2452459 0.2382802</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= 9591 NPrTT= 44910 LenC2= 8419 LenP2D= 25433.</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= 214 RedAO= T EigKep= 3.15D-03 NBF= 214</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214</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= 204 204 204 205 205 MxSgAt= 31 MxSgA2= 31.</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">-2219.13646175880</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2218.46498341270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.671478346100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.22514319710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.760159784403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.51898923383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293846036730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.54006476243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021075528598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55739683915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017332076720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55830116069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000904321543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55847042168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169260989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55848615103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015729347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55849568285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009531822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55850016524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004482391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864639550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146230260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864583517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864669564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000860472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864697924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864705784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864705945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864705966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864705970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2219.55864705971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-2219.55864706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.212110507977e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.369637721759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.378727890584e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=269754515.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      158920 IEndB=      158920 NGot=   939524096 MDV=   674738662</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   674738662 LenY=   674692425</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  23005 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523568 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=269604864.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.09D-14 1.04D-09 XBig12= 2.16D+02 3.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 6.28D+01 1.52D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 2.06D-01 4.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 1.20D-04 8.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 8.88D-09 8.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 7.10D-13 1.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 1.98D-16 1.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 445 with 96 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 153.47 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">164.277 -6.249 148.269 0.530 3.449 147.878</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.622 -23.275 243.777 -18.543 7.214 245.447</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">PT2035S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-23T15:28:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.72098 -100.69442 -100.68013 -76.49041 -18.73776 -14.03158 -14.03155 -9.98701 -9.96509 -9.95820 -9.95686 -9.94873 -9.94816 -9.92369 -9.91166 -9.19928 -9.17303 -9.15877 -7.02578 -7.01114 -7.01075 -6.99865 -6.98528 -6.98506 -6.98436 -6.97108 -6.97076 -6.46200 -4.67865 -4.67799 -4.67711 -0.90526 -0.85134 -0.84008 -0.79996 -0.77699 -0.76043 -0.72380 -0.69036 -0.67452 -0.64157 -0.62476 -0.58433 -0.57591 -0.53115 -0.52454 -0.48926 -0.46767 -0.46019 -0.44768 -0.43760 -0.42307 -0.41973 -0.41600 -0.40016 -0.39702 -0.38693 -0.37269 -0.36360 -0.35991 -0.35080 -0.33894 -0.33672 -0.33228 -0.32812 -0.28531 -0.28130 -0.26489 -0.26006 -0.25365 -0.25149 -0.24824 -0.24623 -0.23447 -0.22842 -0.21177</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.06748 -0.04473 -0.04136 -0.01929 -0.01205 0.01276 0.02126 0.04456 0.06269 0.07696 0.08543 0.08951 0.09221 0.10426 0.11036 0.11594 0.12051 0.13158 0.13468 0.14012 0.15078 0.15649 0.16149 0.17092 0.17886 0.18805 0.19574 0.19893 0.20932 0.21170 0.22127 0.22802 0.25041 0.25427 0.25707 0.26571 0.28239 0.28347 0.29891 0.30534 0.31180 0.32589 0.33479 0.35053 0.35998 0.36533 0.38241 0.38937 0.39767 0.41201 0.42558 0.44483 0.47905 0.50394 0.51039 0.52516 0.53155 0.54326 0.56180 0.58494 0.60635 0.61028 0.61791 0.64765 0.67051 0.67804 0.69635 0.70617 0.71534 0.72078 0.72653 0.73101 0.74140 0.75944 0.77300 0.79349 0.82213 0.83207 0.84607 0.84974 0.86717 0.89147 0.90795 0.92582 0.93973 0.94972 0.97428 0.97993 0.99844 1.01995 1.04218 1.05530 1.07721 1.08252 1.09470 1.11630 1.13732 1.16296 1.18063 1.19919 1.20983 1.25718 1.30984 1.36325 1.37648 1.42651 1.59315 4.70928 4.74385 4.78174 5.87707 5.88665 5.89221 5.89867 5.90135 5.91266 5.91427 5.91922 5.93127 6.30234 8.61615 8.65813 8.67844 22.36375 22.45127 22.49083 22.49851 22.57051 22.58700 22.62304 22.66277 31.42808 31.47551 41.51560 166.67661 217.48368 217.53034 217.55391</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl Cl Cl P O N N C C C C C C C C 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="31">-0.003521 -0.073882 -0.065543 1.339883 -0.626513 -0.500332 -0.744863 -0.304158 -0.298289 -0.800402 -0.556536 -0.558233 -0.435826 0.013546 -0.559882 0.229207 0.271147 0.244641 0.247828 0.330910 0.267296 0.329072 0.256826 0.305492 0.272370 0.264976 0.231274 0.261294 0.214298 0.223960 0.223960</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl Cl P O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.003521 -0.073882 -0.065543 1.339883 -0.626513 -0.500332 -0.413953 0.196196 0.194181 -0.204034 0.005781 -0.020887 0.056742 0.227843 -0.111961</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.24610767e+00 1.72101913e+00 6.80896901e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.64277426e+02 -6.24854740e+00 1.48269298e+02 5.30363022e-01 3.44876951e+00 1.47878050e+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">-12.4370 -8.5723 -0.0016 -0.0011 -0.0006 3.2010 9.0989 24.7623 30.9834</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">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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                        <array dataType="xsd:double" id="a1.51" size="3">-0.000111487 0.000034527 -0.000039567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000019147 0.000025987 0.000025195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000058155 -0.000007081 -0.000020956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000069193 -0.000009669 0.000019105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000032017 0.000026782 -0.000045259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000061892 0.000005597 0.000115379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000008384 -0.000001428 0.000027729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000072191 -0.000111292 -0.000055023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000016544 0.000023484 0.000028311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.60" size="3">0.000008470 -0.000000296 0.000019855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">0.000012664 -0.000034084 0.000031890</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.023122"
                        y3="3.530462"
                        z3="-2.517773"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.913357"
                        y3="-0.085739"
                        z3="3.287048"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-0.553886"
                        y3="-1.073342"
                        z3="-0.654025"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.26413"
                        y3="-0.636136"
                        z3="-2.022552"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.6554"
                        y3="0.113212"
                        z3="-0.190749"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.629085"
                        y3="-1.306768"
                        z3="0.690566"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.162233"
                        y3="1.041997"
                        z3="-1.230085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.079128"
                        y3="0.312925"
                        z3="1.204443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24649"
                        y3="-2.795466"
                        z3="-0.710888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.214602"
                        y3="2.243368"
                        z3="-1.387726"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.429534"
                        y3="-0.373373"
                        z3="1.477711"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87031"
                        y3="-0.502739"
                        z3="0.824575"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.702294"
                        y3="0.728389"
                        z3="1.699121"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.964625"
                        y3="1.994535"
                        z3="1.29019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.172169"
                        y3="1.384151"
                        z3="-0.939039"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.251499"
                        y3="0.519307"
                        z3="-2.197442"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.165384"
                        y3="1.394985"
                        z3="1.418341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.305763"
                        y3="-0.084141"
                        z3="1.886871"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.479337"
                        y3="-2.06783"
                        z3="1.35381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.410952"
                        y3="-3.197894"
                        z3="0.300755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.405092"
                        y3="-3.452783"
                        z3="-1.304079"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.022809"
                        y3="2.758158"
                        z3="-0.433965"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.721858"
                        y3="1.946013"
                        z3="-1.879987"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.249418"
                        y3="0.049277"
                        z3="0.878807"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.387735"
                        y3="-1.464306"
                        z3="1.344542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.65391"
                        y3="-1.164101"
                        z3="1.243366"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.202229"
                        y3="-0.209844"
                        z3="-0.188779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.354742"
                        y3="0.546664"
                        z3="2.727763"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.847397"
                        y3="2.853193"
                        z3="1.960984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.31239"
                        y3="2.20745"
                        z3="0.271313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">277.4311609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16Cl3N2OP/c1-2-5-12-15(14,8-11)13(6-3-9)7-4-10/h2,12H,1,3-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,11,12,13,8,9,10,2,3,1,7,6,5,4/E:(3,4)(6,7)(9,10)/CRV:1.3,2.3,14.1,15.4/rA:31ClClClP4O1NNCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s6;s1s4;s2s8;s3s9;s7;s13;s14;s8;s8;s9;s9;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
